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Thomas R. Cundari

Professor

University of North Texas

Department of Chemistry

(940) 369-7753

Email: Thomas.Cundari@unt.edu

Education

  • PhD, University of Florida, 1990
    Major: Chemistry
    Specialization: Inorganic Chemistry
  • BS, Pace University (New York City), 1986
    Major: Chemistry

Professional Positions

  • Regents Professor, University of North Texas. University of North Texas. (2008 - Present).
  • Professor, University of North Texas. University of North Texas. (2002 - 2008).
  • Professor, University of Memphis. University of Memphis. (2000 - 2002).
  • Professorship, Dunavant University. Dunavant University. (2000 - 2002).
  • NSF Scholar in Residence at NIH, Advanced Biomedical Computing Center, National Cancer Institute. Advanced Biomedical Computing Center, National Cancer Institute. (2001 - 2001).
  • Associate Professor, University of Memphis. University of Memphis. (1995 - 2000).
  • Visiting Scientist, Cornell Theory Center, Cornell University. Cornell Theory Center, Cornell University. (1995 - 1995).
  • Assistant Professor, University of Memphis. University of Memphis. (1991 - 1995).
  • Visiting Scientist, Los Alamos National Laboratory. Los Alamos National Laboratory. (1994 - 1994).
  • Visiting Scientist, Air Force Summer Faculty Research Associate, Phillips Laboratory, Emerging Technologies, Edwards Air Force Base. Phillips Laboratory, Emerging Technologies, Edwards Air Force Base. (1993 - 1993).
  • Visiting Scientist, National Institutes of Standards and Technology/Center for Advanced Research in Biotechnology. National Institutes of Standards and Technology/Center for Advanced Research in Biotechnology. (1992 - 1992).
  • Post Doctoral Research Associate, North Dakota State University. North Dakota State University. (1990 - 1991).
  • Graduate Teaching and Research Assistant, University of Florida. University of Florida. (1986 - 1990).
  • Graduate Teaching and Research Assistant, University of Florida. University of Florida. (1986 - 1990).

    • Academic - Post-Secondary

  • Director, Center for Advanced Scientific Computing and Modeling. Center for Advanced Scientific Computing and Modeling. (2005 - Present).
  • Professional Development Assignment, Theory-Experiment Study of Transition Metal/C-H Bond Interactions, University of Bristol (UK). University of Bristol (UK). (1999 - 2000).

Professional Memberships

  • American Chemical Society. (September 01, 1986 - Present).

Development Activities

  • Workshop, Diversity & Inclusion Training, UNT. Denton,TX,United States of America. (2020 - 2020).

Teaching

Teaching Experience

    University of North Texas

  • CHEM 1420 - General Chemistry for Science Majors, 8 courses.
  • CHEM 2900 - Introduction to Chemical Research, 9 courses.
  • CHEM 2910 - Introduction to Chemical Research, 7 courses.
  • CHEM 4900 - Special Problems, 23 courses.
  • CHEM 4910 - Special Problems, 1 course.
  • CHEM 4912 - Undergraduate Research Capstone Experience, 1 course.
  • CHEM 4940 - Chemistry Seminar, 18 courses.
  • CHEM 5620 - Selected Topics in Inorganic Chemistry, 2 courses.
  • CHEM 5710 - Advanced Inorganic Chemistry, 18 courses.
  • CHEM 5940 - Seminar in Current Chemistry, 21 courses.
  • CHEM 5950 - Master's Thesis, 4 courses.
  • CHEM 6010 - Seminar for Doctoral Candidates, 19 courses.
  • CHEM 6940 - Individual Research, 65 courses.
  • CHEM 6950 - Doctoral Dissertation, 47 courses.

Directed Student Learning

  • Dissertation Committee Chair, Chemistry. (February 2022).
  • Dissertation Committee Chair, Chemistry. (August 15, 2021).
  • Dissertation Committee Chair, Chemistry. (February 2020).
  • Dissertation Committee Chair, Chemistry. (2020).
  • Dissertation Committee Chair, Chemistry. (2019).
  • Dissertation Committee Chair, Chemistry. (2019 - August 2023).
  • Dissertation Committee Chair, Chemistry. (2019 - December 2022).
  • Dissertation Committee Chair, Chemistry. (October 1, 2018 - August 2022).
  • Dissertation Committee Chair, Chemistry. (October 1, 2018 - May 2022).
  • Dissertation Committee Chair, Chemistry. (2017 - 2021).
  • Dissertation Committee Chair, Chemistry. (2018 - 2020).
  • Dissertation Committee Chair, Chemistry. (2016 - 2020).
  • Dissertation Committee Chair, Chemistry. (2016 - 2020).
  • Dissertation Committee Chair, Chemistry. (2016 - 2020).
  • Master's Thesis Committee Chair, Chemistry. (2018 - 2019).
  • Dissertation Committee Chair, Chemistry. (2016 - 2019).
  • Dissertation Committee Chair, Chemistry. (2015 - 2019).
  • Dissertation Committee Chair, Chemistry. (2014 - 2018).
  • Postdoctoral Research Supervision, Chemistry. (2016 - 2017).
  • Undergraduate Honors Thesis, Chemistry. (2015 - 2017).
  • Dissertation Committee Chair, Chemistry. (2013 - 2017).
  • Master's Thesis Committee Chair, Chemistry. (2014 - 2016).
  • Other, "Lanthanide Chemistry," Chemistry. (2012 - 2015).
  • Other, "D-Orbital Occupancy and Metal-Methyl Oxy-Insertion," Chemistry. (2011 - 2015).
  • Dissertation Committee Chair, "Negative Cooperativity in Human Glutathione Synthetase," Chemistry. (2011 - 2015).
  • Dissertation Committee Chair, "Rh-Catalyzed C-O Bond Formation," Chemistry. (2011 - 2015).
  • Dissertation Committee Chair, "Oxy-Insertion and C-H Bond Activation by Earth Abundant Metals," Chemistry. (2010 - 2015).
  • Other, "Amide/Alkoxide Metathesis," Chemistry. (2012 - 2014).
  • Supervised Research, "Oxy-Insertion," Chemistry. (2011 - 2013).
  • Dissertation Committee Chair, "Methane Catalysis," Chemistry. (2009 - 2013).
  • Dissertation Committee Chair, "Project(s): Meso- and Multi-scale Modeling of CO2 Fluidics," Chemistry. (2009 - 2013).
  • Dissertation Committee Chair, "Methane Catalysis," Chemistry. (2009 - 2013).
  • Other, "Late Transition Metal Catalysis," (2011 - 2012).
  • Other, "C-H Activation by Low Valent Metal-Oxos," (2010 - 2012).
  • Postdoctoral Research Supervision, "CO2 Chemistry," Chemistry. (2009 - 2012).
  • Supervised Research, "Oxygen Atom Transfer," Chemistry. (2009 - 2012).
  • Other, "Project(s): Modeling of Solid State MOFETs," (2008 - 2012).
  • Other, "Project(s): Pt-catalyzed C-H Bond Activation, CO2-“omics”," (2008 - 2012).
  • Other, "Amide/Alkoxide Metathesis," (2011 - 2011).
  • Other, "Multiscale Modeling of Methane Functionalization," (2010 - 2011).
  • Other, "Projects(s): Nitrene transfer," (2007 - 2011).
  • Other, "Projects(s): Pyrazolate complexes, DFT studies of metal complexes," (2005 - 2011).
  • Other, "Modeling of Composite Materials," (2009 - 2010).
  • Other, "Projects(s): Pyrazolate complexes, DFT studies of metal complexes," (2006 - 2010).
  • Other, "Carbothermal Synthesis," (2009 - 2009).
  • Other, "Project(s): Composite Methods for Accurate Main Group and Transition Metal Thermodynamics," (2005 - 2009).
  • Other, "CO2 Catalysis," (2008 - 2008).
  • Other, "CO2 “omics”," (2008 - 2008).
  • Other, "First Principles Modeling of NiAl," (2008 - 2008).
  • Other, "CO2 “omics”," (2008 - 2008).
  • Other, "A2a Adenosine Receptor," (2007 - 2008).
  • Other, "Imidene Chemistry," (2007 - 2008).
  • Other, "Imidene Chemistry," (2007 - 2008).
  • Other, "Copper Catalysis," (2007 - 2008).
  • Other, "Imidene Chemistry," (2007 - 2008).
  • Other, "Copper Catalysis," (2005 - 2008).
  • Other, "Thermochemistry of Cyclohexadienyl Radical," (2007 - 2007).
  • Other, "Glutathione Synthetase," (2007 - 2007).
  • Other, "TM Thermochemistry," (2005 - 2007).
  • Other, "PhD Dissertation: Quantum Perspectives on Physical and Inorganic Chemistry," (2004 - 2007).
  • Other, "Masters Thesis: Modeling Wild Type and Mutant Glutathione Synthetase / PhD Dissertation: Metals in Chemistry. Computational Chemistry Studies," (2002 - 2007).
  • Other, "Masters Thesis: Modeling the Chemical and Photophysical Properties of Gold Complexes / PhD Dissertation: Computation Studies of Selected Ruthenium Catalysis Reactions," (2002 - 2007).
  • Other, "PhD Dissertation: Computational Studies of Coordinatively Unsaturated Transition Metal Complexes," (2002 - 2006).
  • Other, "Carbon-Hydrogen Bond Activation," (2005 - 2005).
  • Other, "Phosphorus-Carbon Bond Cleavage," (2005 - 2005).
  • Other, "Oxygen Atom Transfer," (2004 - 2004).
  • Other, "Copper Catalysis," (2004 - 2004).
  • Other, "Master’s Thesis: N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study," (2002 - 2004).
  • Other, "Dissertation: De novo prediction of the ground state structure of transition metal complexes," (2000 - 2004).
  • Other, "Coordination Isomerism," (2003 - 2003).
  • Other, "TM Thermochemistry," (2003 - 2003).
  • Other, "TM Thermochemistry," (2003 - 2003).
  • Other, "Thermochemistry," (2003 - 2003).
  • Other, "Dissertation: Computational Study of Carbon-carbon and Carbon-Heteroatom Bond Formation," (1999 - 2003).
  • Other, "Ligand Design," (2002 - 2002).
  • Other, "N-Heterocyclic Carbenes," (2002 - 2002).
  • Other, "Phosphite Ligand Design (w/ RGP)," (2002 - 2002).
  • Other, "Tc Complexes," (2001 - 2002).
  • Other, "Thesis: Olefin Insertion and Subsequent B-X Elimination from a Pentacoordinated Tantalum Complex. A Density Functional Theory Study," (2000 - 2002).
  • Other, "Thesis: A Synthetic and Computational Approach to Ligand Design and Electronic Studies of Fluorinated Phosphine Chelates," (2000 - 2002).
  • Other, "Tc Complexes," (2001 - 2001).
  • Other, "Novels Phosphines for Hydroformylation (w/ RGP)," (2001 - 2001).
  • Other, "Project(s): ECP/DFT Studies of NO Scission and Aqueous-phase Hydroformylation," (2000 - 2001).
  • Other, "Dissertation: Development and Application of Traditional and Non-traditional Modeling Methods for Transition Metal Chemistry," (1997 - 2001).
  • Other, "Dissertation: C-H Activation by High and Low Valent Transition Metal Complexes," (1997 - 2001).
  • Other, "Photochromic Organometallics (w/ TJ Burkey)," (2000 - 2000).
  • Other, "Synthesis of Novel Phosphines (w/ RG Peters)," (2000 - 2000).
  • Other, "Synthesis of Novel Phosphines (w/ RG Peters)," (2000 - 2000).
  • Other, "Photochromic Organometallics (w/ TJ Burkey)," (2000 - 2000).
  • Other, "Rhodium Vaska Complexes," (1998 - 2000).
  • Other, "Dissertation: Modeling Nonlinear Optical Properties of Inorganic Complexes," (1996 - 2000).
  • Other, "Dissertation: Computational Studies of Transition Metal Pharmaceuticals and Advanced Materials," (1995 - 1999).
  • Other, "Chromium Complexes," (1998 - 1998).
  • Other, "UV-vis spectra of metallates," (1998 - 1998).
  • Other, "Chromium Complexes," (1997 - 1998).
  • Other, "Anti-AIDS & Gd Drugs," (1996 - 1998).
  • Other, "Ph. D. Dissertation: Methane Activation by Mercury Complexes," (1994 - 1998).
  • Other, "AI applications in IC," (1997 - 1997).
  • Other, "Technetium Complexes," (1997 - 1997).
  • Other, "Vanadium Complexes," (1996 - 1997).
  • Other, "Ph. D. Dissertation: Computational Studies of Late Transition Metal Complexes and Experimental Studies of Lanthanide Coordination Complexes," (1993 - 1997).
  • Other, "Dissertation: "Artificial Intelligence Applications in Inorganic Chemistry" /M. S. Thesis: "Towards the Computer Aided Design of Magnetic Resonance Imaging Contrast Agents: A Molecular Mechanics Force Field for Gd Complexes"," (1992 - 1997).
  • Other, "Vanadium Complexes," (1996 - 1996).
  • Other, "Methane Activation by Hg Complexes," (1996 - 1996).
  • Other, "Pt Drugs & Hg Catalysts," (1995 - 1996).
  • Other, "Pt(II) & Pt(IV) Complexes," (1995 - 1996).
  • Other, "M. S. Thesis: An Effective Core Potential Study of Transition Metal-Chalcogenidos. Vibrational Analysis," (1994 - 1996).
  • Major Professor, "Modeling of CVD," Chemistry. (September 1994 - May 1996).
  • Other, "Vib Spectra of Metal-Chalcogenidos," (1995 - 1995).
  • Other, "Platinum Complexes," (1995 - 1995).
  • Other, "Platinum Complexes," (1995 - 1995).
  • Other, "Vib Spectra of Metal-Chalcogenidos," (1995 - 1995).
  • Other, "Lanthanide Complexes," (1994 - 1995).
  • Other, "II/VI Compounds," (1994 - 1994).
  • Other, "Metal-Sulfidos," (1993 - 1994).
  • Other, "II/VI & Lanthanide Complexes," (1993 - 1994).
  • Other, "Methane Activation by Group IIIA Methyls," (1993 - 1994).
  • Other, "M. S. Thesis: Effective Core Potential Modeling of Group IVA-Group IVB Chemical Vapor Deposition," (1992 - 1994).
  • Other, "Metal-Sulfidos," (1993 - 1993).
  • Other, "Metal-Sulfidos," (1993 - 1993).
  • Other, "Metal-Oxos," (1992 - 1992).
  • Other, "Metal-Oxos," (1992 - 1992).
  • Other, "Metal-Oxos," (1992 - 1992).

Awards and Honors

  • James J. & Ruth I. Spurlock (Riffat Parveen), UNT Chemistry. (March 2018).
  • Doherty Award, ACS DFW section. (March 1, 2013).
  • George Vaughan Award (Azadeh Nazemi), UNT Chemistry. (April 27, 2018).
  • Eminent Faculty Award, UNT. (October 20, 2017).
  • George Vaughan Memorial Award (Travis Figg), UNT Chemistry. (2011).
  • James J. and Ruth I. Spurlock Award (Glenn Morello), UNT Chemistry. (2011).
  • George Vaughan Memorial Award (Bhaskar Chilukuri), UNT Chemistry. (2010).
  • James J. and Ruth I. Spurlock Award (Aaron Pierpont), UNT Chemistry. (2010).
  • Student Fellowships and Awards (Glenn Morello), George Vaughan Memorial Award. (2009).
  • Student Fellowships and Awards (Glenn Morello), CAS Graduate Research Fellowship. (2008).
  • Decker Scholar, University of North Texas. (2007).
  • Student Fellowships and Awards (Adriana Dinescu), Graduate Council Dissertation Award. (2007).
  • Student Fellowships and Awards (Adriana Dinescu), James J. and Ruth I. Spurlock Award. (2007).
  • Student Fellowships and Awards (Tom Grimes), Ed and Julia Hodges Memorial Scholarship. (2007).
  • Student Fellowships and Awards (Aaron Pierpont), Toulouse First-Year Doctoral Fellowship. (2006).
  • Student Fellowships and Awards (Aaron Pierpont), George Vaughan Memorial Award. (2006).
  • Student Fellowships and Awards (Tom Grimes), George Vaughan Memorial Award. (2006).
  • Student Fellowships and Awards (Tom Grimes), Toulouse First-Year Doctoral Fellowship. (2004).
  • Student Fellowships and Awards (Adriana Dinescu, George Vaughan Memorial Award. (2004).
  • Student Fellowships and Awards (Christopher Taylor), Van Vleet Fellowship. (2000).
  • Dunavant University Professorship, University of Memphis. (2000).
  • Student Fellowships and Awards (Christopher Taylor), Hackett Fellowship. (2000).
  • Student Fellowships and Awards (Steve Decker), NSERC (Canada) Postdoctoral Fellowship. (2000).
  • Student Fellowships and Awards (Jun Deng), Women's Research Forum: Outstanding Female Graduate Award (1st recipient). (2001).
  • Student Fellowships and Awards (Jun Deng), University of Memphis Society Fellowship. (2000).
  • Alumni Association Distinguished Research Award, , University of Memphis. (2000).
  • Student Fellowships and Awards (Tom Klinckman), DOE Student Travel Fellowship, Annual Meeting of Nobel Laureates in Lindau, Germany. (2000).
  • Student Fellowships and Awards (Tom Klinckman), Los Alamos Seaborg Fellowship. (1999).
  • College of Arts & Sciences Distinguished Research Award, University of Memphis. (1998).
  • Outstanding Paper Award, "Neural Networks in Inorganic Chemistry,", Sigma Xi, Memphis Chapter. (1998).
  • Student Fellowship Award (Mike Benson), Van Vleet Fellowship (UM). (1996).
  • Superior Performance in University Research, University of Memphis. (1996).
  • External Examiner for Ph. D. Dissertation, University of Calgary, Department of Chemistry. (1995).
  • Superior Performance in University Research, University of Memphis. (1995).
  • Superior Performance in University Research, University of Memphis. (1995).
  • Top Poster Presentation, Small Molecules Indaba, South African Crystallographic Society, IUCr Commission on Small Molecules, Skukuza, South Africa. (1995).
  • Awarded Early Tenure and Promotion to Associate Professor, (1994).
  • Early Career Research Award, University of Memphis. (1994).
  • Student Fellowship Award (Mike Benson), Los Alamos Graduate Research Assistantship. (1994).
  • Kickoff Speaker for National Chemistry Week, Arkansas State University. (October 1994).
  • Shell Foundation Fellowship for Top Fourth Year Graduate Student, University of Florida. (1990).
  • Top Chemistry Student, Pace University. (1983).
  • Top Chemistry Student at Pace University, Pace University. (1983).
  • Four-Year, Full Scholarship, Pace University. (1982).

Research

Published Intellectual Contributions

    Book Chapter

  • Lipkowitz, K.B., Cundari, T.R., Lipkowitz, K., Cundari, T. (2007). Reviews in Computational Chemistry 25 Preface. REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 25. 25 V-IX. COMMERCE PLACE, 350 MAIN STREET, MALDEN 02148, MA USA, WILEY-BLACKWELL.

    • Conference Proceeding

  • D'Souza, F., Ganesan, A., Osonkie, A., Chukwunenye, P., Rashed, I., Anwar, F., Gharee, M., Balogun, K., Cundari, T.R., Kelber, J.A. (2022). Electro-Catalytic Reduction of Nitrogen to Ammonia By Vanadium Oxide and Vanadium Oxynitride Thin Films: The Roles of Metal Oxophilicity, and Lattice Oxygen and Nitrogen Towards NRR. Electrochemical Society Meeting Abstracts 241. (45) 1893--1893.
  • Najafian, A., Cundari, T.R. (2019). DFT modeling of the complete catalytic cycle of methane-to-methanol via Earth-abundant late 3d bimetallic complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 257
  • Moulder, C., Cundari, T.R. (2019). DFT survey of the effects of d-electron count and metal identity on the activation and functionalization of C-H bonds for mid to late transition metals. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 257
  • Sun, Z., Lee, W., Cundari, T.R. (2019). Intramolecular C-H functionalization followed by a [2 sigma+2 pi]-addition via an intermediate nickel-nitridyl complex. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 257
  • Cundari, T.R., Shrestha, B., Ingle, B., De Jesus, Margie, Conrad-Webb, H., Anderson, M. (2019). S-loop of human glutathione synthetase: Links between substrate binding, active site structure and allostery. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 257
  • Chilukuri, B., Cundari, T.R., Omary, M.A. (2011). Computational study of d (10) trinuclear cyclic complexes for metal-organic electronics applications. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242
  • Morello, G.R., Cundari, T.R., Kelber, J.A., Chilukuri, B., Bjelkevig, C., Zhou, M. (2010). Surface interactions of boron nitride on ruthenium (0001) surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240
  • Omary, M.A., Cundari, T.R., Gnade, B.E. (2008). INOR 119-" Metallo-organometallics": Fundamentals in metalloaromaticity and applications in electronic devices. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236
  • Tekarli, S.M., Cundari, T.R., Omary, M.A. (2006). INOR 645-A rational design of metallomacrocyclic complexes with superior pi acidity and bacisity vs. organic counterparts: Inorganic rules!. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232
  • Determan, J., Yockel, S., Grimes, T., Omary, M.A., Bagus, P.S., Cundari, T.R., Wilson, A.K. (2005). Transition metal chemistry: Towards accurate energetic description. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 230 U2774--U2774.

    • Journal Article

  • Sharma, M., Fritz, R.M., Bhatia, H., Adebanjo, J.O., Lu, Z., Omary, M.A., Cundari, T.R., Choudhury, A., Stavropoulos, P. (2024). C--H amination chemistry mediated by trinuclear Cu (i) sites supported by a ligand scaffold featuring an arene platform and tetramethylguanidinyl residues. Dalton Transactions. 53 (38) 15946--15958. Royal Society of Chemistry. https://doi.org/10.1039/d4dt01670j
  • Ganesan, A., Hajiseyedjavadi, A., Rathi, P., Kafle, A., Adesope, Q., Kumar, S., Mesilov, V., Kelber, J.A., Cundari, T.R., Sankar, M., others. (2024). Electrocatalytic Dinitrogen Reduction to Ammonia Using Easily Reducible N-Fused Cobalt Porphyrins. Other. 30 (58) e202402610.
  • Adesope, Q., Altafi, M.K., Amagbor, S.C., Balogun, K., Guragain, M., Kafle, A., Mesilov, V., D’Souza, F., Cundari, T.R., Kelber, J.A. (2024). Electrocatalytic Reduction of Nitrate to Ammonia at Oxidized Vanadium Surfaces with V (3+) and V (4+) Oxidation States. Journal of the Electrochemical Society. 171 (7) 076504. IOP Publishing.
  • Sharma, M., Fritz, R.M., Adebanjo, J.O., Lu, Z., Cundari, T.R., Omary, M.A., Choudhury, A., Stavropoulos, P. (2024). Nitrene-Transfer Chemistry to C--H and C? C Bonds Mediated by Triangular Coinage Metal Platforms Supported by Triply Bridging Pnictogen Elements Sb (III) and Bi (III). Organometallics. 43 (6) 634--652. American Chemical Society. https://doi.org/10.1021/acs.organomet.3c00493
  • Guragain, M., Kafle, A., Adesope, Q., Altafi, M.K., Amagbor, S.C., Mesilov, V., Kelber, J.A., Cundari, T.R., D’Souza, F. (2024). Photoenhanced Electrochemical Conversion of Nitrate to Ammonia Via Sulfur Vacancy-Rich Exfoliated MoS2. ACS Catalysis. 14 (23) 18085--18094. American Chemical Society.
  • Ganesan, A., Alhowity, S., Alsaleh, A.Z., Guragain, M., Omolere, O., Cundari, T.R., Kelber, J.A., D’Souza, F. (2023). Electro-and Photocatalytic Conversion of N2 to NH3 by Chemically Modified Transition Metal Dichalcogenides, MoS2, and WS2. Journal of the Electrochemical Society. 170 (5) 056501. IOP Publishing.
  • Alhowity, S., Kabirat, B., Ganesan, A., Lund, C.J., Omolere, O., Adesope, Q., Chukwunenye, P., Amagbor, S.C., Anwar, F., Altafi, M.K., D'Souza, F., Cundari, T.R., Kelber, J.A. Niobium Carbide and Tantalum Carbide as Nitrogen Reduction Electrocatalysts: Catalytic Activity, Carbophilicity, and the Importance of Intermediate Oxidation States. ACS Applied Materials & Interfaces. 16 2180-2192.
  • Chukwunenye, P., Ganesan, A., Gharaee, M., Balogun, K., Adesope, Q., Amagbor, S.C., Golden, T.D., D’Souza, F., Cundari, T.R., Kelber, J.A. (2023). Stability and activity of titanium oxynitride thin films for the electrocatalytic reduction of nitrogen to ammonia at different pH values. Physical Chemistry Chemical Physics. 25 (29) 19540--19552. Royal Society of Chemistry.
  • D’Arpino, A.A., Cundari, T.R., Wolczanski, P.T., MacMillan, S.N. (2023). Transition Metal Nitrosyls: Statistics, Charge Estimates via CDVR, and Studies of Tetradentate Chelate Diamides (pddi)M and (pddi)MNO (M = Cr, Fe, and Co). Organometallics. 42 (19) 2747-2761. https://doi.org/10.1021/acs.organomet.3c00197
  • Balogun, K., Ganesan, A., Chukwunenye, P., Gharaee, M., Adesope, Q., Nemsak, S., Bagus, P.S., Cundari, T.R., D'Souza, F., Kelber, J.A. (2023). Vanadium oxide, vanadium oxynitride, and cobalt oxynitride as electrocatalysts for the nitrogen reduction reaction: a review of recent developments. Journal of Physics: Condensed Matter. IOP Publishing.
  • Chen, C.P., Alharbi, W., Cundari, T.R., Hamann, T.W., Smith, M.R. (2023). Deciphering the Mechanism of Base-Triggered Conversion of Ammonia to Molecular Nitrogen and Methylamine to Cyanide. Journal of the American Chemical Society. 145 (48) 26339-26349. https://api.elsevier.com/content/abstract/scopus_id/85178998527
  • Carsch, K.M., North, S.C., DiMucci, I.M., Iliescu, A., Vojáčková, P., Khazanov, T., Zheng, S.L., Cundari, T.R., Lancaster, K.M., Betley, T.A. (2023). Nitrene transfer from a sterically confined copper nitrenoid dipyrrin complex. Chemical Science. 14 (39) 10847-10860. https://api.elsevier.com/content/abstract/scopus_id/85173681497
  • Kayser, A.K., Wolczanski, P.T., Cundari, T.R., MacMillan, S.N., Bollmeyer, M.M. (2023). Benzimidazole-diamide (bida) Pincer Chromium Complexes: Structures and Reactivity. Inorganic Chemistry. 62 (38) 15450-15464. https://api.elsevier.com/content/abstract/scopus_id/85172425772
  • Chukwunenye, P., Ganesan, A., Gharaee, M., Balogun, K., Adesope, Q., Amagbor, S.C., Golden, T.D., D’Souza, F., Cundari, T.R., Kelber, J.A. (2023). Stability and activity of titanium oxynitride thin films for the electrocatalytic reduction of nitrogen to ammonia at different pH values. Physical Chemistry Chemical Physics. 25 (29) 19540-19552. https://api.elsevier.com/content/abstract/scopus_id/85164996246
  • Rodriguez, S.M., Motta, Y.N., Hill, M.R., Oelke, L.M., Carter, C.C., Cundari, T.R., Yousufuddin, M. (2023). Crystal structure and DFT calculations of Cp2NbH(SiIMe2)(SiFMe2): an asymmetric bis(silyl) niobocene hydride complex. Other. 79 (Pt 4) 158-163. https://api.elsevier.com/content/abstract/scopus_id/85152167709
  • Ganesan, A., Alhowity, S., Alsaleh, A.Z., Guragain, M., Omolere, O., Cundari, T.R., Kelber, J.A., D’Souza, F. (2023). Electro- and Photocatalytic Conversion of N2 to NH3 by Chemically Modified Transition Metal Dichalcogenides, MoS2, and WS2. Journal of the Electrochemical Society. 170 (5) https://api.elsevier.com/content/abstract/scopus_id/85157975701
  • Carter, C.C., Cundari, T.R. (2022). Activation of carbon-hydrogen bonds by complexes involving multiply bonded Group 13 elements. Polyhedron. 219
  • Davis, J., Gharaee, M., Karunaratne, Chamini, V, Vazquez, J.C., Haynes, M., Luo, W., Nesterov, V.N., Cundari, T.R., Wang, H. (2022). Asymmetric Synthesis of Chromans Through Bifunctional Enamine-Metal Lewis Acid Catalysis. Other. 28 (27)
  • Lopez, N.G., Carter, C.C., Rocha, S., Thomas, C.J., Falcon, K., Robledo, J., Cundari, T.R., Yousufuddin, M. (2022). Crystal Structure and DFT Calculations of Bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV). Journal of Chemical Crystallography. 52 (4) 434-439.
  • Chukwunenye, P., Ganesan, A., Gharaee, M., Balogun, K., Anwar, F., Adesope, Q., Cundari, T.R., D'Souza, F., Kelber, J.A. (2022). Electrocatalytic selectivity for nitrogen reduction vs. hydrogen evolution: a comparison of vanadium and cobalt oxynitrides at different pH values. Other. 10 (40) 21401--21415. Royal Society of Chemistry.
  • Gupta, D., Cundari, T.R. (2022). Group 13 complexes for methane activation. Computational and Theoretical Chemistry. 1214
  • Balogun, K., Chukwunenye, P., Anwar, F., Ganesan, A., Adesope, Q., Willadsen, D., Nem\vs\'ak, S, Cundari, T.R., Bagus, P.S., D’Souza, F., others. (2022). Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. The Journal of Chemical Physics. 157 (10) 104701. AIP Publishing LLC.
  • Balogun, K., Chukwunenye, P., Anwar, F., Ganesan, A., Adesope, Q., Willadsen, D., Nem\vs\'ak, S, Cundari, T.R., Bagus, P.S., D’Souza, F., others. (2022). Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. The Journal of Chemical Physics. 157 (10) AIP Publishing.
  • Carter, C.C., Klein, R.A., Zhou, W., Udovic, T.J., Brown, C.M., Wen, T., Cundari, T.R., Yousufuddin, M. (2022). Investigating the non-classical M-H-2 bonding in OsClH3(PPh3)(3). Journal of Alloys and Compounds. 894
  • Carter, C.C., Cundari, T.R., Rodriguez, G. (2022). Olefin oligomerization by zirconium boratabenzene catalysts. Journal of Organometallic Chemistry. 962
  • George, G.M., Wolczanski, P.T., Cundari, T.R., MacMillan, S.N. (2022). Reactivity of 1.1.1-Propellane with (silox)3M (M = Ti, V, Cr): Structures of (silox)3V=(cC4H4)=CH2 and [(silox)3Cr-(1.1.1-C5H6)-]2. Organometallics. 41 (22) 3356-3365.
  • Alharbi, W.S., Cundari, T.R. (2022). Mapping the Basicity of Selected 3d and 4d Metal Nitrides: A DFT Study.. Inorganic Chemistry. 61 (48) 19049-19057.
  • Cortes Vazquez, J., Alharbi, W.S., Davis, J., Moore, A., Nesterov, V.N., Cundari, T.R., Wang, H., Luo, W. (2022). Three Component Cascade Reaction of Cyclohexanones, Aryl Amines, and Benzoylmethylene Malonates: Cooperative Enamine-Brønsted Acid Approach to Tetrahydroindoles.. ACS Omega. 7 (49) 45341-45346.
  • Kayser, A.K., Wolczanski, P.T., Cundari, T.R., Bollmeyer, M.M., Lancaster, K.M., MacMillan, S.N. (2022). TEMPO coordination and reactivity in group 6; pseudo-pentagonal planar (η(2)-TEMPO)(2)CrX (X = Cl, TEMPO).. Other. 58 (70) 9818-9821.
  • Ghosh, P., Stauffer, M., Hosseininasab, V., Kundu, S., Bertke, J.A., Cundari, T.R., Warren, T.H. (2022). NO Coupling at Copper to cis-Hyponitrite: N(2)O Formation via Protonation and H-Atom Transfer.. Journal of the American Chemical Society. 144 (33) 15093-15099.
  • Balogun, K.A., Chukwunenye, P., Anwar, F., Ganesan, A., Adesope, Q., Willadsen, D., Nemsak, S., Cundari, T.R., Bagus, P.S., D'Souza, F., Kelber, J.A. Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature: Near-ambient pressure XPS. Journal of Chemical Physics. No.
  • Zeitler, H.E., Phearman, A.S., Gau, M.R., Carroll, P.J., Cundari, T.R., Goldberg, K.I. (2022). Metal-Ligand-Anion Cooperation in C-H Bond Formation at Platinum(II).. Journal of the American Chemical Society. 144 (32) 14446-14451.
  • Bergman, H.M., Beattie, D.D., Handford, R.C., Rossomme, E., Suslick, B.A., Head-Gordon, M., Cundari, T.R., Liu, Y., Tilley, T.D. (2022). Copper(III) Metallacyclopentadienes via Zirconocene Transfer and Reductive Elimination to an Isolable Phenanthrocyclobutadiene.. Journal of the American Chemical Society. 144 (22) 9853-9858.
  • Osonkie, A., Ganesan, A., Chukwunenye, P., Anwar, F., Balogun, K., Gharaee, M., Rashed, I., Cundari, T.R., D’Souza, F., Kelber, J.A. (2021). Electrocatalytic Reduction of Nitrogen to Ammonia: the Roles of Lattice O and N in Reduction at Vanadium Oxynitride Surfaces. Other. American Chemical Society.
  • McCollum, A.M., Longo, A.M., Stahl, A.E., Butler, A.S., Rheingold, A.L., Cundari, T.R., Green, D.B., Brereton, K.R., Fritsch, J.M. (2021). Synthesis, spectroscopy, and crystallography of mononuclear, five-coordinate aluminum complexes that act as cyclic ester polymerization initiators. Polyhedron. 204
  • Moulder, C.A., Kafle, K., Zhou, C.X., Cundari, T.R. (2021). Thermochemistry of Tungsten-3p Elements for Density Functional Theory, Caveat Lector!. Journal of Physical Chemistry A. 125 (2) 681-690.
  • Ashwin, G., Osonkie, A., Chukwunenye, P., Rashed, I., Cundari, T.R., D'Souza, F., Kelber, J.A. (2021). Communication—Electrochemical Reduction of N2 to Ammonia by Vanadium Oxide Thin Films at Neutral pH: Oxophilicity and the NRR Reaction. Journal of the Electrochemical Society. 168 26504. IOP.
  • Pokhriyal, D., Heins, S.P., Sifri, R.J., Gentekos, D.T., Coleman, R.E., Wolczanski, P.T., Cundari, T.R., Fors, B.P., Lancaster, K.M., MacMillan, S.N. (2021). Reversible C-C Bond Formation, Halide Abstraction, and Electromers in Complexes of Iron Containing Redox-Noninnocent Pyridine-imine Ligands.. Inorganic Chemistry. 60 (24) 18662-18673.
  • Alamo, D.C., Cundari, T.R. (2021). DFT and TDDFT Study of the Reaction Pathway for Double Intramolecular C-H Activation and Functionalization by Iron, Cobalt, and Nickel-Nitridyl Complexes.. Inorganic Chemistry. 60 (16) 12299-12308.
  • Kalra, A., Bagchi, V., Paraskevopoulou, P., Das, P., Ai, L., Sanakis, Y., Raptopoulos, G., Mohapatra, S., Choudhury, A., Sun, Z., Cundari, T.R., Stavropoulos, P. (2021). Is the Electrophilicity of the Metal Nitrene the Sole Predictor of Metal-Mediated Nitrene Transfer to Olefins? Secondary Contributing Factors as Revealed by a Library of High-Spin Co(II) Reagents.. Organometallics. 40 (12) 1974-1996.
  • Cundari, T.R. (2021). Accessing a Dicopper Nitrenoid via Oxidation: Synthesis, Electronic Structure and Bond-Forming Reactivity. The Journal of the American Chemical Society. 143 7135-7143.
  • Cundari, T.R. Bifunctional Activation of Methane by Bioinspired Transition Metal Complexes. A Simple Methane Protease Model. Computational and Theoretical Chemistry. 1198 113180.
  • Cundari, T.R. Enantioselective C–H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands. The Journal of the American Chemical Society. 143 817–829.
  • Blade, G.A., Parveen, R., Jaimes, J.L., Ilustre, W., Saldana, D., Ivan, D.A., Lynch, V.M., Cundari, T.R., Toledo, S. (2020). A family of structural and functional models for the active site of a unique dioxygenase: Acireductone dioxygenase (ARD). Other. 212
  • Kim, R.S., Nazemi, A., Cundari, T.R., Surendranath, Y. (2020). A Pd-III Sulfate Dimer Initiates Rapid Methane Monofunctionalization by H Atom Abstraction. ACS Catalysis. 10 (24) 14782-14792.
  • Lu, Z., Chilukuri, B., Yang, C., Rawashdeh, A.M., Arvapally, R.K., Tekarli, S.M., Wang, X., Cardenas, C.T., Cundari, T.R., Omary, M.A. (2020). Au 3-to-Ag 3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength. Chemical Science. 11 (41) 11179--11188. Royal Society of Chemistry.
  • Lu, Z., Chilukuri, B., Yang, C., Rawashdeh, A.M., Arvapally, R.K., Tekarli, S.M., Wang, X., Cardenas, C.T., Cundari, T.R., Omary, M.A. (2020). Au3-to-Ag3 coordinate-covalent bonding and other supramolecular interactions with covalent bonding strength. Chemical Science. 11 (41) 11179--11188. Royal Society of Chemistry. https://pubs.rsc.org/en/content/articlelanding/2020/SC/D0SC02520H#!divAbstract
  • Osonkie, A., Lee, V., Oyelade, A., Mrozek-McCourt, M., Chukwunenye, P., Golden, T.D., Cundari, T.R., Kelber, J.A. (2020). Chemical and electronic structures of cobalt oxynitride films deposited by NH(3)vs. N-2 plasma: theory vs. experiment. Physical Chemistry Chemical Physics. 22 (42) 24640-24648.
  • Parveen, R., Cundari, T.R., Younker, J.M., Rodriguez, G. (2020). Computational Assessment of Counterion Effect of Borate Anions on Ethylene Polymerization by Zirconocene and Hafnocene Catalysts. Organometallics. 39 (11) 2068-2079.
  • Grumbles, W.M., Cundari, T.R. (2020). Computational Determination of pK(a) (C-H) in 3d Transition Metal-Methyl Complexes. Organometallics. 39 (15) 2803-2812.
  • Melancon, K.M., Cundari, T.R. (2020). Computational investigations of NHC-backbone configurations for applications in organocatalytic umpolung reactions. Organic & Biomolecular Chemistry. 18 (37) 7437-7447.
  • Carter, C.C., Cundari, T.R. (2020). Computational Study of Methane C-H Activation by Main Group and Mixed Main Group-Transition Metal Complexes. Molecules. 25 (12)
  • Sun, Z., Cundari, T.R. (2020). Cyclic (alkyl)(amino)carbenes in organic and organometallic methane C-H activation: a DFT and MCSCF study. Physical Chemistry Chemical Physics. 22 (42) 24320-24329.
  • Migliaro, I., Cundari, T.R. (2020). Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier Heights. Journal of Chemical Information and Modeling. 60 (10) 4958-4966.
  • Jiang, Q., Cundari, T.R. (2020). DFT Calculations Investigate Competing Pathways to Form Dimeric Neopentylpalladium(II) Amido Complexes: The Critical Importance of Dispersion. Journal of Physical Chemistry A. 124 (42) 8798-8805.
  • Luo, W., Sun, Z., Fernando, E. H. Nisala, Nesterov, V.N., Cundari, T.R., Wang, H. (2020). Formal oxo- and aza-[3+2] reactions of aenaminones and quinones: a double divergent process and the roles of chiral phosphoric acid and molecular sieves. Chemical Science. 11 (35) 9386-9394.
  • Guan, A.S., Liang, I.X., Zhou, C.X., Cundari, T.R. (2020). Metal and Ligand Effects on Coordinated Methane pK(a): Direct Correlation with the Methane Activation Barrier. Journal of Physical Chemistry A. 124 (36) 7283-7289.
  • Osonkie, A., Lee, V., Chukwunenye, P., Cundari, T.R., Kelber, J.A. (2020). Plasma Modification of Vanadium Oxynitride Surfaces: Characterization by In-situ XPS Experiments and DFT Calculations. Journal of Chemical Physics. 153 144709.
  • Anderson, M.E., Braida, B., Hiberty, P.C., Cundari, T.R. (2020). Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation. Journal of the American Chemical Society. 142 (6) 3125-3131.
  • Lugosan, A., Cundari, T.R., Fleming, K., Dickie, D.A., Zeller, M., Ghannam, J., Lee, W. (2020). Synthesis, characterization, DFT calculations, and reactivity study of a nitrido-bridged dimeric vanadium(iv) complex. Dalton Transactions. 49 (4) 1200-1206.
  • Carter, C.C., Allen, B.R., Bui, Daniel, V, Daley, D.A., Goncalves, J.M., Holinej, C.M., Lira, S., Muniz, D.E., Santiago, Alanis, I, Sukran, N., Cundari, T.R., Yousufuddin, M. (2020). Synthesis, crystal structures, and DFT calculations of tungsten (IV) and tungsten (VI) phosphino polyhydrides. Inorganica Chimica Acta. 508
  • George, G.M., Wolczanski, P.T., MacMillan, S.N., Cundari, T.R. (2020). Unrealized concepts of masked alkylidenes in (PNP)FeXY systems and alternative approaches to LnXmFe(IV)=CHR. Polyhedron. 181
  • Lu, Z., Chilukuri, B., Rawashdeh, A.M., Arvapally, R.K., Tekarli, S., Wang, X., Cardenas, C.T., Cundari, T.R., Omary, M.A. (2020). Au3-to-Ag3 Coordinate-Covalent Bonding and Other Supramolecular Interactions with Covalent Bonding Strength. Chemical Science. 11 11179-11188. https://doi.org/10.1039/D0SC02520H
  • Luo, W., Sun, Z., Fernando EHN, Nesterov, V.N., Cundari, T.R., Wang, H. (2020). Formal oxo- and aza-[3 + 2] reactions of α-enaminones and quinones: a double divergent process and the roles of chiral phosphoric acid and molecular sieves.. Chemical Science. 11 (35) 9386-9394.
  • Luo, W., Sun, Z., Fernando, E.N., Nesterov, V.N., Cundari, T.R., Wang, H. (2019). Asymmetric ring-opening of Donor--Acceptor cyclopropanes with primary arylamines catalyzed by a Chiral heterobimetallic catalyst. ACS Catalysis. 9 (9) 8285--8293. American Chemical Society.
  • Luo, W., Sun, Z., Fernando, E. H. Nisala, Nesterov, V.N., Cundari, T.R., Wang, H. (2019). Asymmetric Ring-Opening of Donor-Acceptor Cyclopropanes with Primary Arylamines Catalyzed by a Chiral Heterobimetallic Catalyst. ACS Catalysis. 9 (9) 8285-8293.
  • Nazemi, A., Cundari, T.R. (2019). Computational Analysis of Proton-Coupled Electron Transfer in Hydrotris(triazolyl)borate Mid-Late 3d and 4d Transition Metal Complexes. Organometallics. 38 (19) 3521-3531.
  • Najafian, A., Cundari, T.R. (2019). Computational Mechanistic Study of Electro-Oxidation of Ammonia to N-2 by Homogenous Ruthenium and Iron Complexes. Journal of Physical Chemistry A. 123 (37) 7973-7982.
  • Zhou, C.X., Cundari, T.R. (2019). Computational Study of 3d Metals and Their Influence on the Acidity of Methane C-H Bonds. ACS Omega. 4 (23) 20159-20163.
  • Bakhoda, Abolghasem (Gus), Jiang, Q., Badiei, Y.M., Bertke, J.A., Cundari, T.R., Warren, T.H. (2019). Copper-Catalyzed C(sp(3))-H Amidation: Sterically Driven Primary and Secondary C-H Site-Selectivity. Other. 58 (11) 3421-3425.
  • Parveen, R., Cundari, T.R., Younker, J.M., Rodriguez, G., McCullough, L. (2019). DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts. ACS Catalysis. 9 (10) 9339-9349.
  • Ceylan, Y.S., Cundari, T.R. (2019). Direct Anti-Markovnikov Addition of Water to Olefin To Synthesize Primary Alcohols: A Theoretical Study. Journal of Physical Chemistry A. 123 (4) 958-965.
  • Najafian, A., Cundari, T.R. (2019). Effect of Appended S-Block Metal Ion Crown Ethers on Redox Properties and Catalytic Activity of Mn-Nitride Schiff Base Complexes: Methane Activation. Inorganic Chemistry. 58 (18) 12254-12263.
  • Wright, A.M., Pahls, D.R., Gary, J.B., Warner, T., Williams, J.Z., Knapp, Spring Melody M., Allen, K.E., Landis, C.R., Cundari, T.R., Goldberg, K.I. (2019). Experimental and Computational Investigation of the Aerobic Oxidation of a Late Transition Metal-Hydride. Journal of the American Chemical Society. 141 (27) 10830-10843.
  • Nazemi, A., Cundari, T.R. (2019). Importance of Nitrogen-Hydrogen Bond pKa in the Catalytic Coupling of Alkenes and Amines by Amidate Tantalum Complexes: A Computational Study. Journal of Physical Chemistry A. 123 (40) 8595-8606.
  • Ghannam, J., Sun, Z., Cundari, T.R., Zeller, M., Lugosan, A., Stanek, C.M., Lee, W. (2019). Intramolecular C-H Functionalization Followed by a [2(sigma)+2(pi)] Addition via an Intermediate Nickel-Nitridyl Complex. Inorganic Chemistry. 58 (11) 7131-7135.
  • Ponduru, T.T., Sun, Z., Cundari, T.R., Dias, H. V. Rasika. (2019). Nitrene Insertion into Aromatic and Benzylic C-H Bonds Catalyzed by Copper Complexes of Fluorinated Bis- and Tris(pyrazolyl)borates. Other.
  • Heins, S.P., Zhang, B., MacMillan, S.N., Cundari, T.R., Wolczanski, P.T. (2019). Oxidative Additions to Ti(IV) in [(dadi)(4-)]Ti-IV(THF) Involve Carbon-Carbon Bond Formation and Redox-Noninnocent Behavior. Organometallics. 38 (7) 1502-1515.
  • Moulder, C.A., Kafle, K., Cundari, T.R. (2019). Tungsten Ligand Bond Strengths for 2p Elements Including sigma- and pi-Bond Strength Components, A Density Functional Theory and ab Initio Study. Journal of Physical Chemistry A. 123 (37) 7940-7949.
  • Cundari, T.R., Jacobs, B.P., MacMillan, S.N., Wolczanski, P.T. (2018). Dispersion forces play a role in (Me2IPr)Fe(=NAd)R-2 (Ad = adamantyl; R = (neo)Pe, 1-nor) insertions and Fe-R bond dissociation enthalpies (BDEs). Dalton Transactions. 47 (17) 6025-6030.
  • Heinekey, D., Lekich, T., Gary, B., Bellows, S., Cundari, T.R. (2018). H2 Addition to (Me4PCP)Ir(CO): Studies of the Isomerization Mechanism. Dalton Transactions. 47 16119-16125.
  • Jiang, Q., Peacock, D.M., Hartwig, J.F., Cundari, T.R. (2018). Carbon(sp3)-nitrogen bond forming reductive elimination from phosphine-ligated alkylpalladium(II) amide complexes: A DFT study. Tetrahedron. Elsevier BV. http://dx.doi.org/10.1016/j.tet.2018.11.044
  • Najafian, A., Cundari, T.R. (2018). Computational study of acetylene hydration by bio-inspired group six catalyst models. Polyhedron. 154 114-122. Elsevier BV. http://dx.doi.org/10.1016/j.poly.2018.07.044
  • Ingle, B.L., Shrestha, B., De Jesus, M.C., Conrad-Webb, H.M., Anderson, M.E., Cundari, T.R. (2018). Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery. Other. Elsevier BV. http://dx.doi.org/10.1016/j.csbj.2018.11.008
  • Parasar, D., Almotawa, R.M., Jayaratna, N.B., Ceylan, Y.S., Cundari, T.R., Omary, M.A., Dias, H.V. (2018). Synthesis, Photophysical Properties, and Computational Analysis of Di- and Tetranuclear Alkyne Complexes of Copper(I) Supported by a Highly Fluorinated Pyrazolate. Organometallics. 37 (21) 4105-4118. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.organomet.8b00657
  • Montoya, E., Cundari, T.R. (2018). Computational study of the impact of ancillary ligands upon a tungsten (IV) imide complex for catalytic methane functionalization. Computational and Theoretical Chemistry. 1142 9-14. Elsevier BV. http://dx.doi.org/10.1016/j.comptc.2018.08.023
  • Heins, S.P., Morris, W.D., Cundari, T.R., MacMillan, S.N., Lobkovsky, E.B., Livezey, N.M., Wolczanski, P.T. (2018). Complexes of [(dadi)Ti(L/X)]m That Reveal Redox Non-Innocence and a Stepwise Carbene Insertion into a Carbon–Carbon Bond. Organometallics. 37 (20) 3488-3501. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.organomet.8b00188
  • Peacock, D.M., Jiang, Q., Cundari, T.R., Hartwig, J.F. (2018). Reductive Elimination to Form C(sp3)–N Bonds from Palladium(II) Primary Alkyl Complexes. Organometallics. 37 (19) 3243-3247. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.organomet.8b00617
  • Bagchi, V., Kalra, A., Das, P., Paraskevopoulou, P., Gorla, S., Ai, L., Wang, Q., Mohapatra, S., Choudhury, A., Sun, Z., Cundari, T.R., Stavropoulos, P. (2018). Comparative Nitrene-Transfer Chemistry to Olefinic Substrates Mediated by a Library of Anionic Mn(II) Triphenylamido-Amine Reagents and M(II) Congeners (M = Fe, Co, Ni) Favoring Aromatic over Aliphatic Alkenes. ACS Catalysis. 8 (10) 9183-9206. American Chemical Society (ACS). http://dx.doi.org/10.1021/acscatal.8b01941
  • Najafian, A., Cundari, T.R. (2018). C–H Activation of Methane by Nickel–Methoxide Complexes: A Density Functional Theory Study. Organometallics. 37 (18) 3111-3121. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.organomet.8b00472
  • Jimenez-Halla, J.O., Nazemi, A., Cundari, T.R. (2018). DFT study of substituent effects in the hydroxylation of methane and toluene mediated by an ethylbenzene dehydrogenase active site model. Journal of Organometallic Chemistry. 864 44-49. Elsevier BV. http://dx.doi.org/10.1016/j.jorganchem.2018.01.007
  • Sun, Z., Hull, O.A., Cundari, T.R. (2018). Computational Study of Methane C–H Activation by Diiminopyridine Nitride/Nitridyl Complexes of 3d Transition Metals and Main-Group Elements. Inorganic Chemistry. 57 (12) 6807-6815. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.inorgchem.7b03212
  • Peacock, D.M., Jiang, Q., Hanley, P.S., Cundari, T.R., Hartwig, J.F. (2018). Reductive Elimination from Phosphine-Ligated Alkylpalladium(II) Amido Complexes To Form sp3 Carbon–Nitrogen Bonds. Journal of the American Chemical Society. 140 (14) 4893-4904. American Chemical Society (ACS). http://dx.doi.org/10.1021/jacs.8b00928
  • Lopez, K.G., Cundari, T.R., Gary, J.B. (2018). Cooperative Metal + Ligand Oxidative Addition and σ-Bond Metathesis: A DFT Study. Organometallics. 37 (3) 309-313. American Chemical Society (ACS). http://dx.doi.org/10.1021/acs.organomet.7b00715
  • Moulder, C.A., Cundari, T.R. (2017). 5d Metal (IV) Imide Complexes. The Impact (or Lack Thereof) of d-Orbital Occupation on Methane Activation and Functionalization. Inorganic Chemistry. 56 (4) 1823–1829. ACS Publications.
  • Moulder, C.A., Cundari, T.R. (2017). A DFT Survey of the Effects of d-Electron Count and Metal Identity on the Activation and Functionalization of C-H Bonds for Mid to Late Transition Metals. Israel Journal of Chemistry. 57 (10-11) 1023-1031.
  • Bellows, S.M., Chakraborty, S., Gary, J.B., Jones, W.D., Cundari, T.R. (2017). An Uncanny Dehydrogenation Mechanism: Polar Bond Control over Stepwise or Concerted Transition States. Inorganic Chemistry. 56 (10) 5519–5524. ACS Publications.
  • Ceylan, Y.S., Cundari, T.R. (2017). Comparison of PdII vs RhI-catalyzed catalytic cycle for single step styrene production. Computational and Theoretical Chemistry. 1115 313–322. Elsevier.
  • Ceylan, Y.S., Cundari, T.R. (2017). Computational Analysis of Transition Metal-Terminal Boride Complexes. Journal of Physical Chemistry A. 121 (48) 9358-9368.
  • Prince, B.M., Cundari, T.R. (2017). Computational Study of Methane C-H Activation by Earth-Abundant Metal Amide/Aminyl Complexes. Organometallics. 36 (20) 3987-3994.
  • Nazemi, A., Cundari, T.R. (2017). Control of C-H Bond Activation by Mo-Oxo Complexes: pK(a) or Bond Dissociation Free Energy (BDFE)?. Inorganic Chemistry. 56 (20) 12319-12327.
  • Jiang, Q., Cundari, T.R. (2017). DFT investigation of C F bond activation by a low-coordinate cobalt (I) complex. Computational and Theoretical Chemistry. 1105 97–103. Elsevier.
  • Parveen, R., Cundari, T.R. (2017). Effect of Ancillary Ligands (A) on Oxidative Addition of CH4 to Rhenium(III) Complexes: A = B, Al, CH, SiH, N, and P Using MP2, CCSD(T), and MCSCF Methods. The Journal of Physical Chemistry A. 121 (28) 5341-5351. http://dx.doi.org/10.1021/acs.jpca.7b04732
  • Bakhoda, A.G., Jiang, Q., Bertke, J.A., Cundari, T.R., Warren, T.H. (2017). Elusive Terminal Copper Arylnitrene Intermediates. Angewandte Chemie International Edition. 56 (23) 6426–6430. Wiley Online Library.
  • Wang, G., Ceylan, Y.S., Cundari, T.R., Dias, H. V. Rasika. (2017). Heterobimetallic Silver-Iron Complexes Involving Fe(CO)(5) Ligands. Journal of the American Chemical Society. 139 (40) 14292-14301.
  • Olechnowicz, F., Hillhouse, G.L., Cundari, T.R., Jordan, R.F. (2017). Heterolytic H–H and H–B Bond Cleavage Reactions of (IPr)Ni(μ-S)2. Inorganic Chemistry. 56 (16) 9922-9930. http://dx.doi.org/10.1021/acs.inorgchem.7b01420
  • Vaughan, B.A., Khani, S.K., Gary, J.B., Kammert, J.D., Webster-Gardiner, M.S., McKeown, B.A., Davis, R.J., Cundari, T.R., Gunnoe, T.B. (2017). Mechanistic Studies of Single-Step Styrene Production Using a Rhodium (I) Catalyst. Journal of the American Chemical Society. 139 (4) 1485–1498. ACS Publications.
  • Najafian, A., Cundari, T.R. (2017). Methane C-H Activation via 3d Metal Methoxide Complexes with Potentially Redox-Noninnocent Pincer Ligands: A Density Functional Theory Study. Inorganic Chemistry. 56 (20) 12282-12290.
  • Cundari, T.R. (2017). Methane Manifesto: A Theorist's Perspective on Catalytic Light Alkane Functionalization. Comments on Inorganic Chemistry. 37 (5) 219-237.
  • Jia, X., Gary, J.B., Gu, S., Cundari, T.R., Gunnoe, T.B. (2017). Oxidative Hydrophenylation of Ethylene Using a Cationic Ru(II) Catalyst: Styrene Production with Ethylene as the Oxidant. Israel Journal of Chemistry. 57 (10-11) 1037-1046.
  • Jacobs, B.P., Wolczanski, P.T., Jiang, Q., Cundari, T.R., MacMillan, S.N. (2017). Rare Examples of Fe(IV) Alkyl-Imide Migratory Insertions: Impact of Fe—C Covalency in (Me2IPr)Fe(═NAd)R2 (R = neoPe, 1-nor). Journal of the American Chemical Society. 139 (35) 12145-12148. http://dx.doi.org/10.1021/jacs.7b06960
  • Heins, S.P., Wolczanski, P.T., Cundari, T.R., MacMillan, S.N. (2017). Redox non-innocence permits catalytic nitrene carbonylation by (dadi) Ti [double bond, length as m-dash] NAd (Ad= adamantyl). Chemical Science. 8 (5) 3410–3418. Royal Society of Chemistry.
  • Joslin, E.E., McKeown, B.A., Cundari, T.R., Gunnoe, T.B. (2017). Studies of the decomposition of the ethylene hydrophenylation catalyst TpRu(CO)(NCMe)Ph. Journal of Organometallic Chemistry. 847 289-293.
  • Kundu, S., Greene, C., Williams, K.D., Salvador, T.K., Bertke, J.A., Cundari, T.R., Warren, T.H. (2017). Three-Coordinate Copper(II) Aryls: Key Intermediates in C–O Bond Formation. Journal of the American Chemical Society. 139 (27) 9112-9115. http://dx.doi.org/10.1021/jacs.7b04046
  • Alsunaidi, Z.H., Cundari, T.R., Wilson, A.K. (2017). Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study. ACS Omega. 2 (7) 3214–3227. ACS Publications.
  • Parveen, R., Cundari, T.R. (2017). Effect of Ancillary Ligands on Oxidative Addition of CH4 to Ta(III)Complexes Ta(OC2H4)(3)A (A = B, Al, CH, SiH, N, P): A Density FunctionalTheory Study. Organometallics. 36 (1) 64-73. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Brereton, K.R., Bellows, S.M., Fallah, H., Lopez, A.A., Adams, R.M., Miller, A.J., Jones, W.D., Cundari, T.R. (2016). Aqueous Hydricity from Calculations of Reduction Potential and Acidity in Water. Journal of Physical Chemistry B. 120 (50) 12911-12919. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Ruch, A.A., Handa, S., Kong, F., Nesterov, V.N., Pahls, D.R., Cundari, T.R., Slaughter, L.M. (2016). Competing amination and C-H arylation pathways in Pd/xantphos-catalyzed transformations of binaphthyl triflates: switchable routes to chiral amines and helicene derivatives. Organic & Biomolecular Chemistry. 14 (34) 8123-8140. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Brereton, K.R., Pitman, C.L., Cundari, T.R., Miller, A.J. (2016). Solvent-Dependent Thermochemistry of an Iridium/Ruthenium H-2 Evolution Catalyst. Inorganic Chemistry. 55 (22) 12042-12051. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Morello, G.R., Cundari, T.R. (2016). Density Functional Study of Oxygen Insertion into Niobium-PhosphorusBonds: Novel Mechanism for Liberating P-3(-) Synthons. Organometallics. 35 (20) 3624-3634. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Guan, C.S., Cundari, T.R. (2016). A density functional theory study of novel catalysts for the “green” synthesis of aziridines. Computational and Theoretical Chemistry. 1091 64-71. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Jacobs, B.P., Agarwal, R.G., Wolczanski, P.T., Cundari, T.R., MacMillan, S.N. (2016). Fe(IV) alkylidenes are actually Fe(II), and a related octahedral Fe(II) “alkylidene” is a conjugated vinyl complex. Polyhedron. 116 (SI) 47-56. THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, PERGAMON-ELSEVIER SCIENCE LTD.
  • Menezes da Siva, Vitor H., Braga, A.A., Cundari, T.R. (2016). N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFTComparison of the Mizoroki-Heck Catalytic Cycles. Organometallics. 35 (18) 3170-3181. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wyvratt, B.M., Gaudet, J.R., Pardue, D.B., Marton, A., Rudic, S., Mader, E.A., Cundari, T.R., Mayer, J.M., Thompson, L.T. (2016). Reactivity of Hydrogen on and in Nanostructured Molybdenum Nitride: Crotonaldehyde Hydrogenation. ACS Catalysis. 6 (9) 5797-5806. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Bellows, S.M., Arnet, N.A., Gurubasavaraj, P.M., Brennessel, W.W., Bilks, E., Cundari, T.R., Holland, P.L. (2016). The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex. Journal of the American Chemical Society. 138 (37) 12112-12123. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Zhang, S., Fallah, H., Gardner, E.J., Kundu, S., Bertke, J.A., Cundari, T.R., Warren, T.H. (2016). A Dinitrogen Dicopper(I) Complex via a Mixed-Valence Dicopper Hydride. Angewandte Chemie International Edition. 55 (34) 9927-9931. POSTFACH 101161, 69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • McKeown, B.A., Lee, J.P., Mei, J., Cundari, T.R., Gunnoe, T.B. (2016). Transition Metal Mediated C-H Activation and Functionalization: The Roleof Poly(pyrazolyl)borate and Poly(pyrazolyl)alkane Ligands. European Journal of Inorganic Chemistry. (15-16, SI) 2296-2311. POSTFACH 101161, 69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Fallah, H., Horng, F., Cundari, T.R. (2016). Theoretical Study of Two Possible Side Reactions for ReductiveFunctionalization of 3d Metal-Methyl Complexes by Hydroxide Ion:Deprotonation and Metal-Methyl Bond Dissociation. Organometallics. 35 (7) 950-958. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Das, A., Hua, Y., Yousufuddin, M., Cundari, T.R., Jeon, J., Dias, H.V. (2016). Gold-Mediated Isomerization of Cyclooctyne to Ring Fused OlefinicBicycles. European Journal of Inorganic Chemistry. (7) 995-1001. POSTFACH 101161, 69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Xu, R., Chakraborty, S., Bellows, S.M., Yuan, H., Cundari, T.R., Jones, W.D. (2016). Iron-Catalyzed Homogeneous Hydrogenation of Alkenes under Mild Conditions by a Stepwise, Bifunctional Mechanism. ACS Catalysis. 6 (3) 2127-2135. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Teaw, S.L., Thornton, B.W., Qian, J., Jia, F., Pahls, D.R., Cundari, T.R. (2015). DFT study of reductive functionalization in cis and trans cobalt-methyl-bipyridine complexes. Computational and Theoretical Chemistry. 1073 102-105. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Kulkarni, N.V., Dash, C., Jayaratna, N.B., Ridlen, S.G., Khani, S.K., Das, A., Kou, X., Yousufuddin, M., Cundari, T.R., Dias, H.V. (2015). Zinc(II)-Mediated Carbene Insertion into C-H Bonds in Alkanes. Inorganic Chemistry. 54 (23) 11043-11045. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Heins, S.P., Morris, W.D., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R. (2015). Nitrene Insertion into C-C and C-H Bonds of Diamide Diimine LigandsLigated to Chromium and Iron. Angewandte Chemie International Edition. 54 (48) 14407-14411. POSTFACH 101161, 69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Olatunji-Ojo, O., Cundari, T.R. (2015). Effect of Ligand Connectivity and Charge State on the Amination of C-HBonds by Copper Amide Complexes. Organometallics. 34 (20) 5045-5050. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Lindley, B.M., Wolczanski, P.T., Cundari, T.R., Lobkovsky, E.B. (2015). First-Row Transition Metal and Lithium Pyridine-ene-amide ComplexesExhibiting N- and C-Isomers and Ligand-Based Activation of Benzylic C-HBonds. Organometallics. 34 (19) 4656-4668. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Fallah, H., Cundari, T.R. (2015). Reductive functionalization of 3d metal-methyl complexes: The greater importance of ligand than metal. Computational and Theoretical Chemistry. 1069 86-95. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Bellows, S.M., Cundari, T.R., Jones, W.D. (2015). Methane Is the Best Substrate for C(sp(3))-H Activation withCp*(PMe3)Co(Me)(OTf): A Density Functional Theory Study. Organometallics. 34 (16) 4032-4038. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Vaughan, B.A., Webster-Gardiner, M.S., Cundari, T.R., Gunnoe, T.B. (2015). A rhodium catalyst for single-step styrene production from benzene and ethylene. Science. 348 (6233) 421-424. 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA, AMER ASSOC ADVANCEMENT SCIENCE.
  • Garrett, III, E., Figg, T.M., Cundari, T.R. (2015). Impact of d-Orbital Occupation on Metal Carbon Bond Functionalization (vol 53, pg 7789, 2014). Inorganic Chemistry. 54 (7) 3711. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Khani, S.K., Cundari, T.R. (2015). A comparison of the Simmons-Smith reaction with carbenoids to nitrenoids and oxenoids. Computational and Theoretical Chemistry. 1056 61-73. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Lehman, M.C., Pahls, D.R., Meredith, J.M., Sommer, R.D., Heinekey, D.M., Cundari, T.R., Ison, E.A. (2015). Oxyfunctionalization with Cp*Ir-III(NHC)(Me)(CI) with O-2: Identification of a Rare Bimetallic Ir-IV mu-Oxo Intermediate. Journal of the American Chemical Society. 137 (10) 3574-3584. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Ou, W.C., Cundari, T.R. (2015). DFT Modeling of the Aldehyde-Water Shift Reaction with a Cationic Cp*Ir Catalyst. ACS Catalysis. 5 (1) 225-232. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Mindiola, D.J., Waterman, R., Iluc, V.M., Cundari, T.R., Hillhouse, G.L. (2014). Carbon Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand. Inorganic Chemistry. 53 (24) 13227-13238. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Hulley, E.B., Williams, V.A., Morris, W.D., Wolczanski, P.T., Hernandez-Burgos, K., Lobkovsky, E.B., Cundari, T.R. (2014). Disparate reactivity from isomeric {Me2C(CH2N=CHPY)(2)} and {Me2C(CH=NCH2PY)(2)} chelates in iron complexation. Polyhedron. 84 (SI) 182-191. THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, PERGAMON-ELSEVIER SCIENCE LTD.
  • Gao, R., Pahls, D.R., Cundari, T.R., Yi, C.S. (2014). Experimental and Computational Studies of the Ruthenium-CatalyzedHydrosilylation of Alkynes: Mechanistic Insights into the Regio- andStereoselective Formation of Vinylsilanes. Organometallics. 33 (23) 6937-6944. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Burgess, S.A., Joslin, E.E., Gunnoe, T.B., Cundari, T.R., Sabat, M., Myers, W.H. (2014). Hydrophenylation of ethylene using a cationic Ru(II) catalyst:comparison to a neutral Ru(II) catalyst. Chemical Science. 5 (11) 4355-4366. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,ENGLAND, ROYAL SOC CHEMISTRY.
  • Ingle, B.L., Cundari, T.R. (2014). Impact of divalent metal cations on the catalysis of peptide bonds: a DFT study. Journal of Coordination Chemistry. 67 (23-24, SI) 3920-3931. 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND, TAYLOR & FRANCIS LTD.
  • Prince, B.M., Gunnoe, T.B., Cundari, T.R. (2014). Oxy-functionalization of Group 9 and 10 transition metal methyl ligands: use of pyridine-based hemi-labile ligands. Dalton Transactions. 43 (20) 7608-7614. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • O’Reilly, M.E., Pahls, D.R., Webb, J.R., Boaz, N.C., Majumdar, S., Hoff, C.D., Groves, J.T., Cundari, T.R., Gunnoe, T.B. (2014). Reductive functionalization of a rhodium(III)-methyl bond by electronic modification of the supporting ligand. Dalton Transactions. 43 (22) 8273-8281. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Prince, B.M., Cundari, T.R., Tymczak, C.J. (2014). DFT Study of the Reaction of a Two-Coordinate Iron(II) Dialkyl Complex with Molecular Oxygen. Journal of Physical Chemistry A. 118 (46) 11056-11061. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • O’Reilly, M.E., Pahls, D.R., Cundari, T.R., Gunnoe, T.B. (2014). Reductive Functionalization of a Rhodium(III)-Methyl Bond in AcidicMedia: Key Step in the Electrophilic Functionalization of Methane. Organometallics. 33 (22) 6504-6510. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Otten, B.M., Figg, T.M., Cundari, T.R. (2014). The Curious Case of Mesityl Azide and Its Reactivity with bpyNiEt(2). Inorganic Chemistry. 53 (21) 11633-11639. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pahls, D.R., Allen, K.E., Goldberg, K.I., Cundari, T.R. (2014). Understanding the Effect of Ancillary Ligands on ConcertedMetalation-Deprotonation by ((dm)Phebox)Ir(OAc)(2)(H2O) Complexes: A DFTStudy. Organometallics. 33 (22) 6413-6419. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Mei, J., Pardue, D.B., Kalman, S.E., Gunnoe, T.B., Cundari, T.R., Sabat, M. (2014). Oxygen Atom Insertion into Iron(II) Phenyl and Methyl Bonds: A Key Stepfor Catalytic Hydrocarbon Functionalization. Organometallics. 33 (19) 5597-5605. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • De Jesus, M.C., Ingle, B.L., Barakat, K.A., Shrestha, B., Slavens, K.D., Cundari, T.R., Anderson, M.E. (2014). The Role of Strong Electrostatic Interactions at the Dimer Interface ofHuman Glutathione Synthetase. The Protein Journal. 33 (5) 403-409. 233 SPRING ST, NEW YORK, NY 10013 USA, SPRINGER.
  • Brewster, T.P., Ou, W.C., Tran, J.C., Goldberg, K.I., Hanson, S.K., Cundari, T.R., Heinekey, D.M. (2014). Iridium, Rhodium, and Ruthenium Catalysts for the “Aldehyde-Water Shift” Reaction. ACS Catalysis. 4 (9) 3034-3038. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Freitag, C.R., Birk, F.J., Ou, W.C., Cundari, T.R. (2014). Modeling of late 3d transition metal metathesis of tert-butoxide complexes with amines. Polyhedron. 80 (SI) 112-116. THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, PERGAMON-ELSEVIER SCIENCE LTD.
  • Bagchi, V., Paraskevopoulou, P., Das, P., Chi, L., Wang, Q., Choudhury, A., Mathieson, J.S., Cronin, L., Pardue, D.B., Cundari, T.R., Mitrikas, G., Sanakis, Y., Stavropoulos, P. (2014). A Versatile Tripodal Cu(I) Reagent for C-N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C-H Aminations/Amidinations and Olefin Aziridinations. Journal of the American Chemical Society. 136 (32) 11362-11381. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wolczanski, P.T., Lindley, B.M., Jacobs, B.P., Morris, W.D., Williams, V.A., Heins, S.P., Swidan, A., Cundari, T.R. (2014). Carbon-carbon bond-making transformations in first row transition metalcomplexes with redox non-innocent ligands. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Brewster, T.P., Tran, J.C., Ou, W.C., Hanson, S.K., Thorn, D.L., Cundari, T.R., Heinekey, D.M., Goldberg, K.I. (2014). Catalyzing the “aldehyde-water shift” reaction: Oxidation ofaldehydes utilizing water as the terminal oxidant. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Jang, E.S., McMullin, C.L., Kaess, M., Meyer, K., Cundari, T.R., Warren, T.H. (2014). Copper(II) Anilides in sp(3) C-H Amination. Journal of the American Chemical Society. 136 (31) 10930-10940. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pahls, D.R., Gao, R., Cundari, T.R., Yi, C.S. (2014). DFT studies on the E/Z selectivity of ruthenium catalyzedhydrosilylation of terminal alkynes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pahls, D.R., Allen, K.E., Wright, A.M., Goldberg, K.I., Cundari, T.R. (2014). DFT studies on understanding complete catalytic cycles involving iridium. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Ingle, B.L., Cundari, T.R. (2014). DFT study of the role of metal-phosphate chelation in peptide bondformation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R. (2014). Metal-methyl plus dioxygen = fire plus water?. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R. (2014). Redox non-innocence of ligands: Assigning guilt via quantum chemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Garrett, III, E., Figg, T.M., Cundari, T.R. (2014). Impact of d-Orbital Occupation on Metal-Carbon Bond Functionalization. Inorganic Chemistry. 53 (14) 7789-7798. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Morris, W.D., Wolczanski, P.T., Sutter, J., Meyer, K., Cundari, T.R., Lobkovsky, E.B. (2014). Iron and Chromium Complexes Containing Tridentate Chelates Based on Nacnac and Imino- and Methyl-Pyridine Components: Triggering C-X Bond Formation. Inorganic Chemistry. 53 (14) 7467-7484. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McDougald, Jr., R., Chilukuri, B., Jia, H., Perez, M.R., Rabaa, H., Wang, X., Nesterov, V.N., Cundari, T.R., Gnade, B.E., Omary, M.A. (2014). Molecular and Electronic Structure of Cyclic Trinuclear Gold(I) Carbeniate Complexes: Insights for Structure/Luminescence/Conductivity Relationships. Inorganic Chemistry. 53 (14) 7485-7499. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Joslin, E.E., Quillian, B., Gunnoe, T.B., Cundari, T.R., Sabat, M., Myers, W.H. (2014). C-H Activation of Pyrazolyi Ligands by Ru(II). Inorganic Chemistry. 53 (12) 6270-6279. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Williams, V.A., Wolczanski, P.T., Sutter, J., Meyer, K., Lobkovsky, E.B., Cundari, T.R. (2014). Iron Complexes Derived from {nacnac-(CH(2)py)(2)}(-) and {nacnac-(CH(2)py)(CHpy)}(n) Ligands: Stabilization of Iron(II) via Redox Noninnocence. Inorganic Chemistry. 53 (9) 4459-4474. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McKeown, B.A., Prince, B.M., Ramiro, Z., Gunnoe, T.B., Cundari, T.R. (2014). Pt-II-Catalyzed Hydrophenylation of alpha-Olefins: Variation of Linear/Branched Products as a Function of Ligand Donor Ability. ACS Catalysis. 4 (5) 1607-1615. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Feyen, J., Ingle, B., Berthold, M., Davis, M., Sandoval, E., Hinojos, C., Crutchfield, A., Cundari, T.R., Anderson, M. (2014). Role of human glutathione synthetase H-loop residues in substrate binding and activity. FASEB Journal. 28 (1, S) 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3998 USA, FEDERATION AMER SOC EXP BIOL.
  • Ingle, B., Shrestha, B., Anderson, M., Cundari, T.R. (2014). Role of substrate loop residues in catalytic loop motion and substrate binding in human glutathione synthetase. FASEB Journal. 28 (1, S) 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3998 USA, FEDERATION AMER SOC EXP BIOL.
  • Pahls, D.R., Groves, J.T., Gunnoe, T.B., Cundari, T.R. (2014). Theoretical Study of Reductive Functionalization of Methyl Ligands ofGroup 9 Complexes Supported by Two Bipyridyl Ligands: A Key Step inCatalytic Hydrocarbon Functionalization. Organometallics. 33 (8) 1936-1944. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Kalman, S.E., Petit, A., Gunnoe, T.B., Ess, D.H., Cundari, T.R., Sabat, M. (2014). Aromatic C-H bond activation and functionalization by first rowtransition metals. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Ingle, B.L., Shrestha, B., Davis, M.D., Sandoval, E., Anderson, M.E., Cundari, T.R. (2014). Computational modeling of allostery and substrate binding in humanglutathione synthetase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wolczanski, P.T., Morris, W.D., Williams, V.A., Lindley, B.M., Jacobs, B.P., Cundari, T.R., Meyer, K. (2014). Coordination chemistry of N-donor chelates of the first row transitionelements: Ligand reactivity from redox non-innocence. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pardue, D.B., Mei, J., Cundari, T.R., Gunnoe, T.B. (2014). Density Functional Theory Study of Oxygen-Atom Insertion into Metal-Methyl Bonds of Iron(II), Ruthenium(II), and Osmium(II) Complexes: Study of Metal-Mediated C-O Bond Formation. Inorganic Chemistry. 53 (6) 2968-2975. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Ou, W.C., Cundari, T.R., Brewster, T.P., Heinekey, D.M. (2014). DFT modeling of the aldehyde-water shift reaction. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Berthold, M.A., Davis, M.D., Hinojos, C.A., Ingle, B.L., Cundari, T.R., Anderson, M.E. (2014). Exploration of E-Loop in substrate binding and allostery in humanglutathione synthetase. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Brosnahan, A.M., McKeown, B.A., Kalman, S.E., Gonzales, H.E., Gunnoe, T.B., Cundari, T.R. (2014). N-heterocyclic carbene platinum(II) complexes for catalytic olefinhydroarylation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wolczanski, P.T., Williams, V.A., Morris, W.D., Lindley, B.M., Jacobs, B.P., Cundari, T.R., Meyer, K. (2014). Redox non-innocent nacnac and pyridine-imine chelate complexes of firstrow metals. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Feyen, J.E., Sandoval, E., Hinojos, C.A., Ingle, B.L., Crutchfield, A., Cundari, T.R., Anderson, M.E. (2014). Role of H-loop residues in human glutathione synthetase activity. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Alsunaidi, Z.H., Cundari, T.R., Wilson, A.K. (2014). Theoretical study of direct amination of benzene on a Ni(111) surface. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 247 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Webb, J.R., Burgess, S.A., Cundari, T.R., Gunnoe, T.B. (2013). Activation of carbon-hydrogen bonds and dihydrogen by 1,2-CH-addition across metal-heteroatom bonds. Dalton Transactions. 42 (48) 16646-16665. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Cundari, T.R. (2013). Chemical bonding involving d-orbitals. Chemical Communications. 49 (83) 9521-9525. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Figg, T.M., Cundari, T.R. (2013). Computational Hammett analysis of redox based oxy-insertion by Pt(II) complexes. Dalton Transactions. 42 (12) 4114-4121. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Jayaratna, N.B., Pardue, D.B., Ray, S., Yousufuddin, M., Thakur, K.G., Cundari, T.R., Dias, H.V. (2013). Silver(I) complexes of tris(pyrazolyl)borate ligands bearing six trifluoromethyl and three additional electron-withdrawing substituents. Dalton Transactions. 42 (43) 15399-15410. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Dash, C., Yousufuddin, M., Cundari, T.R., Dias, H.V. (2013). Gold-Mediated Expulsion of Dinitrogen from Organic Azides. Journal of the American Chemical Society. 135 (41) 15479-15488. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Holland, P.L., Bellows, S.M., Chen, C., Cundari, T.R., Weix, D.J., Brennessel, W.W., Dugan, T.R. (2013). Challenges and opportunities in high-spin organometallic complexes ofiron and cobalt. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 246 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pardue, D.B., Gustafson, S.J., Periana, R.A., Ess, D.H., Cundari, T.R. (2013). Computational study of carbon-hydrogen bond deprotonation by alkali metal superbases. Computational and Theoretical Chemistry. 1019 85-93. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Prince, B.M., Cundari, T.R. (2013). Methane C-H Bond Activation by “Naked” Alkali Metal Imidyl and Alkaline Earth Metal Imide Complexes. The Role of Ligand Spin and Nucleophilicity. Journal of Physical Chemistry A. 117 (38) 9245-9251. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Webb, J.R., Figg, T.M., Otten, B.M., Cundari, T.R., Gunnoe, T.B., Sabat, M. (2013). Pt-II and Rh-III Hydrocarbyl Complexes Bearing Coordinated Oxygen AtomDelivery Reagents. European Journal of Inorganic Chemistry. 2013 (25) 4515-4525. BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Bellows, S.M., Cundari, T.R., Holland, P.L. (2013). Spin Crossover during beta-Hydride Elimination in High-Spin Iron(II)-and Cobalt(II)-Alkyl Complexes. Organometallics. 32 (17) 4741-4751. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Figg, T.M., Schoendorff, G., Chilukuri, B., Cundari, T.R. (2013). Structure and Bonding of Palladium Oxos as Possible Intermediates inMetal-Carbon Oxy Insertion Reactions. Organometallics. 32 (17) 4993-4996. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Marshak, M.P., Rosenfeld, D.C., Morris, W.D., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R. (2013). Lewis Bases Trigger Intramolecular CH-Bond Activation:((Bu3SiO)-Bu-t)(2)W=(NBu)-Bu-t (sic) ((Bu3SiO)-Bu-t)(kappa 0,kappaC-(Bu2SiOCMe2CH2)-Bu-t) HW=(NBu)-Bu-t. European Journal of Inorganic Chemistry. 2013 (22-23, SI) 4056-4067. BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Olatunji-Ojo, O.A., Cundari, T.R. (2013). C-H Activation by Multiply Bonded Complexes with Potentially Noninnocent Ligands: A Computational Study. Inorganic Chemistry. 52 (14) 8106-8113. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McKeown, B.A., Gonzalez, H.E., Michaelos, T., Gunnoe, T.B., Cundari, T.R., Crabtree, R.H., Sabat, M. (2013). Control of Olefin Hydroarylation Catalysis via a Sterically andElectronically Flexible Platinum(II) Catalyst Scaffold. Organometallics. 32 (14) 3903-3913. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Cundari, T.R., Wilson, A.K. (2013). Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study. Journal of Physical Chemistry C. 117 (28) 14717-14722. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Zhu, L., Coropceanu, V., Yi, Y., Chilukuri, B., Cundari, T.R., Bredas, J. (2013). Electronic and Charge-Transport Properties of the Au-3(CH3N=COCH3)(3) Crystal: A Density Functional Theory Study. Journal of Physical Chemistry Letters. 4 (13) 2186-2189. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McKeown, B.A., Gonzalez, H.E., Gunnoe, T.B., Cundari, T.R., Sabat, M. (2013). Pt-II-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate Ring Size on Catalyst Activity and Longevity. ACS Catalysis. 3 (6) 1165-1171. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McKeown, B.A., Gonzalez, H.E., Friedfeld, M.R., Brosnahan, A.M., Gunnoe, T.B., Cundari, T.R., Sabat, M. (2013). Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivitybetween Alkyl- and Vinylbenzene Production. Organometallics. 32 (9) 2857-2865. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Fianchini, M., Campana, C.F., Chilukuri, B., Cundari, T.R., Petricek, V., Dias, H.V. (2013). Use of [SbF6](-) to Isolate Cationic Copper and Silver Adducts withMore than One Ethylene on the Metal Center. Organometallics. 32 (10) 3034-3041. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Kalman, S.E., Mei, J., Ess, D.H., Cundari, T.R., Sabat, M. (2013). Activation of C-H bonds by Fe(II) complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R. (2013). Computational adventures in and around the oxo wall. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Figg, T.M., Cundari, T.R., Gunnoe, T.B. (2013). Computational catalyst design of late transition metal mediated C-O bondformation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pardue, D., Mei, J., Gunnoe, B., Cundari, T.R. (2013). Computational studies on 3D metals for oxy-insertion. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pahls, D.R., Cundari, T.R., Gunnoe, T.B., Groves, J.T. (2013). Computational studies on rhodium-methyl bond activation by nucleophilicattack. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Prince, B.M., McKeown, B.A., Ramiro, Z., Cundari, T.R., Gunnoe, T.B. (2013). DFT potential energy surface studies of cationic bipy-Pt(II) complexesfor the formation of alkyl arenes by a-olefin hydroarylation catalysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Garrett, III, E., Figg, T.M., Cundari, T.R. (2013). Impact of d-orbital occupation on metal carbon bond functionalization. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R. (2013). Modeling of carbon-hydrogen bond activation by precious and base metalcomplexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., McKeown, B.A., Friedfeld, M.R., Brosnahan, A.M., Gonzalez, H.E., Cundari, T.R., Sabat, M. (2013). Transition metal catalyzed hydroarylation of olefins. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 245 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Frazier, B.A., Williams, V.A., Wolczanski, P.T., Bart, S.C., Meyer, K., Cundari, T.R., Lobkovsky, E.B. (2013). C-C Bond Formation and Related Reactions at the CNC Backbone in (smif)FeX (smif=1,3-Di-(2-pyridyl)-2-azaallyl): Dimerizations, 3+2 Cyclization, and Nucleophilic Attack; Transfer Hydrogenations and Alkyne Trimerization (X = N(TMS)(2), dpma = (Di-(2-pyridyl-methyl)-amide)). Inorganic Chemistry. 52 (6) 3295-3312. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McMullin, C.L., Pierpont, A.W., Cundari, T.R. (2013). Complete methane-to-methanol catalytic cycle: A DFT study of oxygen atom transfer from N2O to late-row (M=Ni, Cu, Zn) beta-diketiminate C-H activation catalysts. Polyhedron. 52 (SI) 945-956. THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, PERGAMON-ELSEVIER SCIENCE LTD.
  • Kalman, S.E., Petit, A., Gunnoe, T.B., Ess, D.H., Cundari, T.R., Sabat, M. (2013). Facile and Regioselective C-H Bond Activation of Aromatic Substrates byan Fe(II) Complex Involving a Spin-Forbidden Pathway. Organometallics. 32 (6) 1797-1806. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Bartholomew, E.R., Volpe, E.C., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R. (2013). Selective Extraction of N-2 from Air by Diarylimine Iron Complexes. Journal of the American Chemical Society. 135 (9) 3511-3527. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Campos, J., Kundu, S., Pahls, D.R., Brookhart, M., Carmona, E., Cundari, T.R. (2013). Mechanism of Hydrogenolysis of an Iridium-Methyl Bond: Evidence for a Methane Complex Intermediate. Journal of the American Chemical Society. 135 (4) 1217-1220. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Mei, J., Carsch, K.M., Freitag, C.R., Gunnoe, T.B., Cundari, T.R. (2013). Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)(2)(CH2SiMe3). Journal of the American Chemical Society. 135 (1) 424-435. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wigington, B.N., Drummond, M.L., Cundari, T.R., Thorn, D.L., Hanson, S.K., Scott, S.L. (2012). A Biomimetic Pathway for Vanadium-Catalyzed Aerobic Oxidation ofAlcohols: Evidence for a Base-Assisted Dehydrogenation Mechanism. Chemistry - A European Journal. 18 (47) 14981-14988. BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Joslin, E.E., McMullin, C.L., Gunnoe, T.B., Cundari, T.R., Sabat, M., Myers, W.H. (2012). Catalytic Hydroarylation of Ethylene Using TpRu(L)(NCMe)Ph(L=2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L‘)(NCMe)Ph Systems (L ‘ = CO, PMe3, P(pyr)(3), or P(OCH2)(3)CEt). Organometallics. 31 (19) 6851-6860. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Jorgensen, K.R., Cundari, T.R., Wilson, A.K. (2012). Interaction Energies of CO2 center dot Amine Complexes: Effects of Amine Substituents. Journal of Physical Chemistry A. 116 (42) 10403-10411. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pouy, M.J., Delp, S.A., Uddin, J., Ramdeen, V.M., Cochrane, N.A., Fortman, G.C., Gunnoe, T.B., Cundari, T.R., Sabat, M., Myers, W.H. (2012). Intramolecular Hydroalkoxylation and Hydroamination of Alkynes Catalyzed by Cu(I) Complexes Supported by N-Heterocyclic Carbene Ligands. ACS Catalysis. 2 (10) 2182-2193. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gephart, III, R., McMullin, C.L., Sapiezynski, N.G., Jang, E.S., Aguila, M.J., Cundari, T.R., Warren, T.H. (2012). Reaction of Cu-I with Dialkyl Peroxides: Cu-II-Alkoxides, Alkoxy Radicals, and Catalytic C-H Etherification. Journal of the American Chemical Society. 134 (42) 17350-17353. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Wilson, A.K., Cundari, T.R. (2012). Nature of Protein-CO2 Interactions as Elucidated via Molecular Dynamics. Journal of Physical Chemistry B. 116 (38) 11578-11593. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Hanley, P.S., Marquard, S.L., Cundari, T.R., Hartwig, J.F. (2012). Reductive Elimination of Alkylamines from Low-Valent, Alkylpalladium(II) Amido Complexes. Journal of the American Chemical Society. 134 (37) 15281-15284. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • McKeown, B.A., Gonzalez, H.E., Friedfeld, M.R., Gunnoe, T.B., Cundari, T.R. (2012). Catalytic alkyl and vinyl arene production via platinum(II) mediated C-Cbond formation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Cundari, T.R., Delp, S.A., Uddin, J., Pouy, M.J., Cochrane, N.A., Sabat, M. (2012). Catalytic intramolecular alkyne hydroalkoxylation and hydroamination:Cu(I) catalysts supported by N-heterocyclic carbene ligands. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Cundari, T.R., Trewyn, B.G., McKeown, B.A., Gonzalez, H.E., Friedfeld, M.F., Brosnahn, A., Sabat, M. (2012). Development of Pt(II) catalysts for olefin hydroarylation and oxidativeolefin hydroarylation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pouy, M.J., Milczek, E.M., Figg, T.M., Otten, B.M., Prince, B.M., Gunnoe, T.B., Cundari, T.R., Groves, J.T. (2012). Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds. Journal of the American Chemical Society. 134 (31) 12920-12923. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Liu, C., Cundari, T.R., Wilson, A.K. (2012). Homogeneous and heterogeneous catalysis: Activation and conversion ofcarbon dioxide. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Cundari, T.R., Wilson, A.K. (2012). Protein-based carbon capture: progress and potential. Greenhouse Gases: Science and Technology. 2 (4) 223-238. ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA, WILEY PERIODICALS, INC.
  • Frazier, B.A., Wolczanski, P.T., Keresztes, I., DeBeer, S., Lobkovsky, E.B., Pierpont, A.W., Cundari, T.R. (2012). Synthetic Approaches to (smif)(2)Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation. Inorganic Chemistry. 51 (15) 8177-8186. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Mei, J., Gunnoe, T.B., Carsch, K.M., Cundari, T.R. (2012). Variable pathways for oxygen atom insertion into metal-carbon bonds: Thecase of Cp*W(O)(2)(CH2SiMe3). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Mei, J., Gunnoe, T.B., Carsch, K.M., Cundari, T.R. (2012). Variable pathways for oxygen atom insertion into metal-carbon bonds: Thecase of Cp*W(O)(2)(CH2SiMe3). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Figg, T.M., Holland, P.L., Cundari, T.R. (2012). Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation. Inorganic Chemistry. 51 (14) 7546-7550. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Figg, T.M., Cundari, T.R. (2012). Mechanistic Study of Oxy Insertion into Nickel-Carbon Bonds with NitrousOxide. Organometallics. 31 (14) 4998-5004. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Chilukuri, B., Cundari, T.R. (2012). Surface interactions of Au(I) cyclo-trimer with Au(111) and Al(111) surfaces: A computational study. Surface Science. 606 (13-14) 1100-1107. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Wiese, S., Mcafee, J.L., Pahls, D.R., McMullin, C.L., Cundari, T.R., Warren, T.H. (2012). C-H Functionalization Reactivity of a Nickel-Imide. Journal of the American Chemical Society. 134 (24) 10114-10121. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Wilson, A.K., Cundari, T.R. (2012). The importance of secondary structure in determining CO2-protein binding patterns. Journal of Molecular Modeling. 18 (6) 2527-2541. 233 SPRING ST, NEW YORK, NY 10013 USA, SPRINGER.
  • Drummond, M.L., Wilson, A.K., Cundari, T.R. (2012). Carbon Dioxide Migration Pathways in Proteins. Journal of Physical Chemistry Letters. 3 (7) 830-833. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Joslin, E.E., McMullin, C.L., Gunnoe, T.B., Cundari, T.R., Sabat, M., Myers, W.H. (2012). Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphalbicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes. Inorganic Chemistry. 51 (8) 4791-4801. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Jorgensen, K.R., Cundari, T.R., Wilson, A.K. (2012). Ab initio study on interaction energies of CO2 amine complexes: Effectsof amine substituents. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wolczanski, P.T., Williams, V.A., Bartholomew, E.R., Morris, W.D., Lindley, B., Cundari, T.R. (2012). Aryl-imine and related derivatives in first row transition metalchemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Liu, C., Cundari, T.R., Wilson, A.K. (2012). CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis. Journal of Physical Chemistry C. 116 (9) 5681-5688. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Liu, C., Cundari, T.R., Wilson, A.K. (2012). Computational studies on CO2 activation using transition metalcatalysts: In consideration of homogeneous and heterogeneous catalysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wolczanski, P.T., Bartholomew, E.R., Williams, V.A., Morris, W.D., Lindley, B., Cundari, T.R. (2012). Exploring azaallyls and derivatives as potential redox-active ligands. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wigington, B.N., Hanson, S.K., Drummond, M.L., Cundari, T.R., Thorn, D.L., Scott, S.L. (2012). Homogeneous vanadium catalyst and its supported analog for catalyticaerobic oxidation of benzylic alcohols. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Bellows, S.M., Gurubasavaraj, P.M., Brennessel, W.W., Cundari, T.R., Holland, P.L. (2012). N=N bond cleavage of azobenzene by low-valent iron. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Olatunji-Ojo, A.O., Boetcher, S.K., Cundari, T.R. (2012). Thermal conduction analysis of layered functionally graded materials. Computational Materials Science. 54 329-335. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Liu, C., Cundari, T.R., Wilson, A.K. (2012). Transition metal catalysts mediated CO2 activation: Comparison betweenhomogeneous and heterogeneous catalysis. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Gonzalez, H.E. (2012). A computational comparison of Ni-II and Pt-IIhydrido-tris(pyrazolyl)borate supported hydroarylation catalysis. Journal of Molecular Catalysis A: Chemical. 353 1-6. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Prince, B.M., Cundari, T.R. (2012). C-H Bond Activation of Methane by Pt-II-N-Heterocyclic CarbeneComplexes. The Importance of Having the Ligands in the Right Place atthe Right Time. Organometallics. 31 (3) 1042-1048. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Figg, T.M., Webb, J.R., Cundari, T.R., Gunnoe, T.B. (2012). Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity. Journal of the American Chemical Society. 134 (4) 2332-2339. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Carsch, K.M., Cundari, T.R. (2012). DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C-H activation. Computational and Theoretical Chemistry. 980 133-137. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Morello, G.R., Cundari, T.R., Gunnoe, T.B. (2012). DFT study of group 8 catalysts for the hydrophenylation of ethylene: Influence of ancillary ligands and metal identity. Journal of Organometallic Chemistry. 697 (1) 15-22. PO BOX 564, 1001 LAUSANNE, SWITZERLAND, ELSEVIER SCIENCE SA.
  • Cundari, T.R., Janardan, S.S., Olatunji-Ojo, O., Wilson, B.R. (2011). A First-Principles Study of Diatomic NiAl: Ground State, Structure, and Spectroscopic Constants. International Journal of Quantum Chemistry. 111 (15) 4303-4308. COMMERCE PLACE, 350 MAIN ST, MALDEN 02148, MA USA, WILEY-BLACKWELL.
  • Cundari, T.R., Prince, B.M. (2011). DFT study of the reactivity of methane and dioxygen with d(10)-L2M complexes. Journal of Organometallic Chemistry. 696 (25) 3982-3986. PO BOX 564, 1001 LAUSANNE, SWITZERLAND, ELSEVIER SCIENCE SA.
  • Frazier, B.A., Bartholomew, E.R., Wolczanski, P.T., DeBeer, S., Santiago-Berrios, M., Abruna, H.D., Lobkovsky, E.B., Bart, S.C., Mossin, S., Meyer, K., Cundari, T.R. (2011). Synthesis and Characterization of (smif)(2)M-n (n=0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n =+1, M = Cr, Mn, Co, Rh, Ir; smif=1,3-di-(2-pyridyl)-2-azaallyl). Inorganic Chemistry. 50 (24) 12414-12436. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pierpont, A.W., Cundari, T.R. (2011). Dinitrogen activation by low-coordinate transition metal complexes. Journal of Coordination Chemistry. 64 (18) 3123-3135. 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND, TAYLOR & FRANCIS LTD.
  • McKeown, B.A., Gonzalez, H.E., Friedfeld, M.R., Gunnoe, T.B., Cundari, T.R., Sabat, M. (2011). Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes. Journal of the American Chemical Society. 133 (47) 19131-19152. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Liu, C., Cundari, T.R., Wilson, A.K. (2011). Reaction Mechanism of the Reverse Water-Gas Shift Reaction Using First-Row Middle Transition Metal Catalysts L ‘ M (M = Fe, Mn, Co): A Computational Study. Inorganic Chemistry. 50 (18) 8782-8789. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Dugan, T.R., Sun, X., Rybak-Akimova, E.V., Olatunji-Ojo, O., Cundari, T.R., Holland, P.L. (2011). A Masked Two-Coordinate Cobalt(I) Complex That Activates C-F Bonds. Journal of the American Chemical Society. 133 (32) 12418-12421. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Brown, T.R., Drummond, M.L., Barelier, S., Crutchfield, A.S., Dinescu, A., Slavens, K.D., Cundari, T.R., Anderson, M.E. (2011). Aspartate 458 of human glutathione synthetase is important for cooperativity and active site structure. Biochemical and Biophysical Research Communications. 411 (3) 536-542. 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA, ACADEMIC PRESS INC ELSEVIER SCIENCE.
  • Drummond, M.L., Cundari, T.R., Hanson, S.K., Thorn, D.L. (2011). Combined computational and experimental study of lignocelluloseoxidation with Vanadium catalysts. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Chilukuri, B., Cundari, T.R., Omary, M.A. (2011). Computational study of d(10) trinuclear cyclic complexes formetal-organic electronics applications. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Webb, J.R., Pouy, M.J., Andreatta, J.R., Figg, T.M., Prince, B.M., Cundari, T.R., Groves, J.T. (2011). Development of transition metal-mediated reactions relevant to catalystsfor selective C-H functionalization. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Cundari, T.R., Delp, S.A., Uddin, J., Pouy, M.J., Ramdeen, V.M., Cochrane, N.A., Sabat, M. (2011). Development of well-defined copper(I) catalysts for the addition of O-Hand N-H bonds across alkyne bonds. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Wilson, A.K., Cundari, T.R. (2011). Molecular dynamics investigation of protein-based carbon capture. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Webb, J.R., Sabat, M., Cundari, T.R., Prince, B., Gunnoe, T.B. (2011). Reactivity of late transition metal hydrocarbyl complexes with oxygendelivery reagents. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Olatunji-Ojo, O.A., Boetcher, S.K., Cundari, T.R. (2011). Thermal conduction analysis of layered functionally graded materials. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Cundari, T.R., Wilson, A.K. (2011). Towards improved strategies for CO2 sequestration and utilization:Computational prediction of fundamental interactions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Figg, T.M., Cundari, T.R., Gunnoe, T.B. (2011). Non-redox Oxy-Insertion via Organometallic Baeyer-VilligerTransformations: A Computational Hammett Study of Platinum(II) Complexes. Organometallics. 30 (14) 3779-3785. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Slavens, K.D., Brown, T.R., Barakat, K.A., Cundari, T.R., Anderson, M.E. (2011). Valine 44 and valine 45 of human glutathione synthetase are key for subunit stability and negative cooperativity. Biochemical and Biophysical Research Communications. 410 (3) 597-601. 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA, ACADEMIC PRESS INC ELSEVIER SCIENCE.
  • Cowley, R.E., Eckert, N.A., Vaddadi, S., Figg, T.M., Cundari, T.R., Holland, P.L. (2011). Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron(III) Complex. Journal of the American Chemical Society. 133 (25) 9796-9811. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Webb, J.R., Munro-Leighton, C., Pierpont, A.W., Gurkin, J.T., Gunnoe, T.B., Cundari, T.R., Sabat, M., Petersen, J.L., Boyle, P.D. (2011). Pt(II) and Pt(IV) Amido, Aryloxide, and Hydrocarbyl Complexes: Synthesis, Characterization, and Reaction with Dihydrogen and Substrates that Possess C-H Bonds. Inorganic Chemistry. 50 (9) 4195-4211. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Williams, V.A., Manke, D.R., Wolczanski, P.T., Cundari, T.R. (2011). Carbon dioxide reduction by early metal compounds: A propensity for oxygen atom transfer. Inorganica Chimica Acta. 369 (1) 203-214. PO BOX 564, 1001 LAUSANNE, SWITZERLAND, ELSEVIER SCIENCE SA.
  • Chilukuri, B., Cundari, T.R. (2011). Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer. Journal of Physical Chemistry C. 115 (13) 5997-6003. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Webb, J.R., Pouy, M.J., Figg, T.M., Cundari, T.R., Goddard, III, W., Groves, J.T., Periana, R.A. (2011). Chemistry in the Center for Catalytic Hydrocarbon Functionalization:Fundamental studies relevant to catalysts for C-H functionalization. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 241 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Laskowski, C.A., Miller, A.J., Hillhouse, G.L., Cundari, T.R. (2011). A Two-Coordinate Nickel Imido Complex That Effects C-H Amination. Journal of the American Chemical Society. 133 (4) 771-773. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Delp, S.A., Goj, L.A., Pouy, M.J., Munro-Leighton, C., Lee, J.P., Gunnoe, T.B., Cundari, T.R., Petersen, J.L. (2011). Well-Defined Copper(I) Amido Complex and Aryl Iodides Reacting to FormAryl Amines. Organometallics. 30 (1) 55-57. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Ess, D.H., Gunnoe, T.B., Cundari, T.R., Goddard, III, W., Periana, R.A. (2010). Ligand Lone-Pair Influence on Hydrocarbon C-H Activation A ComputationalPerspective. Organometallics. 29 (24) 6801-6815. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wiese, S., Badiei, Y.M., Gephart, R.T., Mossin, S., Varonka, M.S., Melzer, M.M., Meyer, K., Cundari, T.R., Warren, T.H. (2010). Catalytic C-H Amination with Unactivated Amines through Copper(II)Amides. Angewandte Chemie International Edition. 49 (47) 8850-8855. BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Uddin, J., Baskes, M., Srinivasan, S., Cundari, T.R., Wilson, A.K. (2010). Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites. Physical Review B. 81 (10) 104103. APS.
  • Cundari, T.R., Chilukuri, B., Hudson, J.M., Minot, C., Omary, M.A., Raba\^a, Hassan. (2010). Periodic and Molecular Modeling Study of Donor- Acceptor Interactions in (dbbpy) Pt (tdt)\textperiodcentered TENF and [Pt (dbbpy)(tdt)] 2\textperiodcentered TENF. Organometallics. 29 (4) 795--800. American Chemical Society.
  • Gibson, J.S., Uddin, J., Cundari, T.R., Bodiford, N.K., Wilson, A.K. (2010). First-principle study of structure and stability of nickel carbides. Journal of Physics: Condensed Matter. 22 (44) DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND, IOP PUBLISHING LTD.
  • Dinescu, A., Brown, T.R., Barelier, S., Cundari, T.R., Anderson, M.E. (2010). The role of the glycine triad in human glutathione synthetase. Biochemical and Biophysical Research Communications. 400 (4) 511-516. 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA, ACADEMIC PRESS INC ELSEVIER SCIENCE.
  • Hulley, E.B., Bonanno, J.B., Wolczanski, P.T., Cundari, T.R., Lobkovsky, E.B. (2010). Pnictogen-Hydride Activation by (silox)(3)Ta (silox (Bu3SiO)-Bu-t); Attempts to Circumvent the Constraints of Orbital Symmetry in N-2 Activation. Inorganic Chemistry. 49 (18) 8524-8544. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Amme, M.J., Kazi, A.B., Cundari, T.R. (2010). Copper-Catalyzed Phosphinidene Transfer to Ethylene, Acetylene, and Carbon Monoxide: A Computational Study. International Journal of Quantum Chemistry. 110 (9) 1702-1711. 111 RIVER ST, HOBOKEN, NJ 07030 USA, JOHN WILEY & SONS INC.
  • Olatunji-Ojo, O.A., Cundari, T.R., Boetcher, S.K. (2010). DFT calculations leading to multiscale modeling of CO2 solutions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Prince, B.M., Figg, T.M. (2010). Methane to methanol: A DFT study of the oxy-functionalization of metalalkyls. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., McKeown, B.A., Friedfeld, M.R., Cundari, T.R., Sabat, M. (2010). Study of ethylene hydrophenylation catalyzed by cationic Pt(II)complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Morello, G.R., Cundari, T.R., Kelber, J.A., Chilukuri, B., Bjelkevig, C. (2010). Surface interactions of boron nitride on ruthenium (0001) surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Liu, C., Cundari, T.R., Wilson, A.K. (2010). Theoretical studies of the activation of carbon dioxide using transitionmetal b-diketiminato complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cowley, R.E., DeYonker, N.J., Eckert, N.A., Cundari, T.R., DeBeer, S., Bill, E., Ottenwaelder, X., Flaschenriem, C., Holland, P.L. (2010). Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation. Inorganic Chemistry. 49 (13) 6172-6187. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Liu, C., Munjanja, L., Cundari, T.R., Wilson, A.K. (2010). Theoretical Studies on the Catalysis of the Reverse Water-Gas Shift Reaction Using First-Row Transition Metal beta-Diketiminato Complexes. Journal of Physical Chemistry A. 114 (21) 6207-6216. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Remy, M.S., Cundari, T.R., Sanford, M.S. (2010). Computational and Experimental Studies of Methyl Group Exchange betweenPalladium(II) Centers. Organometallics. 29 (7) 1522-1525. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Webb, J.R., Pierpont, A.W., Munro-Leighton, C., Gunnoe, T.B., Cundari, T.R., Boyle, P.D. (2010). Net Hydrogenation of Pt-NHPh Bond Is Catalyzed by Elemental Pt. Journal of the American Chemical Society. 132 (13) 4520+. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pierpont, A.W., Cundari, T.R. (2010). Computational Study of Methane C-H Activation by First-Row Late Transition Metal LnM=E (M: Fe, Co, Ni) Complexes. Inorganic Chemistry. 49 (5) 2038-2046. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Machonkin, T.E., Holland, P.L., Smith, K.N., Liberman, J.S., Dinescu, A., Cundari, T.R., Rocks, S.S. (2010). Determination of the active site of Sphingobium chlorophenolicum 2,6-dichlorohydroquinone dioxygenase (PcpA). Journal of Biological Inorganic Chemistry. 15 (3) 291-301. 233 SPRING ST, NEW YORK, NY 10013 USA, SPRINGER.
  • Slavens, K.D., Brown, T., De Jesus, M., Cundari, T.R., Anderson, M.E. (2010). Glutathione Synthetase: Dimer interface and negative cooperativity. Other. 239 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Tekarli, S.M., McDougald, R., Omary, M.A., Cundari, T.R. (2010). Metalloaromaticity and metal-organic field effect transistors (MOFETs):Applications of metallomacrocyclic coinage metal complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 239 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Uddin, J., Baskes, M.I., Srinivasan, S.G., Cundari, T.R., Wilson, A.K. (2010). Modified embedded atom method study of the mechanical properties of carbon nanotube reinforced nickel composites. Physical Review B. 81 (10) ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA, AMER PHYSICAL SOC.
  • Ke, Z., Cundari, T.R. (2010). Palladium-Catalyzed C-H Activation/C-N Bond Formation Reactions: DFTStudy of Reaction Mechanisms and Reactive Intermediates. Organometallics. 29 (4) 821-834. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Chilukuri, B., Hudson, J.M., Minot, C., Omary, M.A., Rabaa, H. (2010). Periodic and Molecular Modeling Study of Donor-Acceptor Interactions in(dbbpy)Pt(tdt) center dot TENF and [Pt(dbbpy)(tdt)](2) center dot TENF. Organometallics. 29 (4) 795-800. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Drummond, M.L., Wilson, A.K., Cundari, T.R. (2010). Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO2 Binding Sites in Proteins. Energy & Fuels. 24 1464-1470. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Fianchini, M., Cundari, T.R., DeYonker, N.J., Dias, H.V. (2009). A non-classical copper carbonyl on a tri-alkene hydrocarbon support. Dalton Transactions. (12) 2085-2087. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Rabaaˆ, H., Cundari, T.R., Omary, M.A. (2009). Combined tight-binding/DFT investigation of the electronic structure of triimine-platinum (II)/TCNQ extended stacks 1, 2. Canadian Journal of Chemistry. 87 (7) 775--783.
  • Elbjeirami, O., Gonser, M.W., Stewart, B.N., Bruce, A.E., Bruce, M.R., Cundari, T.R., Omary, M.A. (2009). Luminescence, structural, and bonding trends upon varying the halogen in isostructural aurophilic dimers. Dalton Transactions. (9) 1522-1533. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • Raba\^a, Hassan, Ennaciri, A., Cundari, T.R., Omary, M.A., Fang, C. (2009). Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts. Journal of Molecular Structure: THEOCHEM. 911 (1-3) 52--57. Elsevier.
  • Kou, X., Wu, J., Cundari, T.R., Dias, H.V. (2009). Sandwiched sodium and half-sandwiched copper carbonyl complexes featuring polyfluorinated tris(triazolyl)borate [HB(3,5-(CF3)(2)Tz)(3)](-). Dalton Transactions. (6) 915-917. THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND, ROYAL SOC CHEMISTRY.
  • DeYonker, N.J., Wilson, B.R., Pierpont, A.W., Cundari, T.R., Wilson, A.K. (2009). Towards the intrinsic error of the correlation consistent Composite Approach (ccCA). Molecular Physics. 107 (8-12) 1107-1121. 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND, TAYLOR & FRANCIS LTD.
  • Tekarli, S.M., Williams, T.G., Cundari, T.R. (2009). Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functional Theory with Single- and Multireference Correlation Consistent Composite Approaches. Journal of Chemical Theory and Computation. 5 (11) 2959-2966. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Rabaa, H., Ennaciri, A., Cundari, T.R., Omary, M.A., Fang, C. (2009). Molecular DFT structure and packing effect of thiodipropionic anddithiodiglycolic acids and salts. Journal of Molecular Structure: THEOCHEM. 911 (1-3) 52-57. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Cundari, T.R., Wilson, A.K., Drummond, M.L., Gonzalez, H.E., Jorgensen, K.R., Payne, S., Braunfeld, J., De Jesus, M., Johnson, V.M. (2009). CO2-Formatics: How Do Proteins Bind Carbon Dioxide?. Journal of Chemical Information and Modeling. 49 (9) 2111-2115. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Harrold, N.D., Waterman, R., Hillhouse, G.L., Cundari, T.R. (2009). Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds. Journal of the American Chemical Society. 131 (36) 12872+. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Morello, G.R. (2009). A Computational Study of Metal-Mediated Decomposition of Nitrene Transfer Reagents. Journal of Organic Chemistry. 74 (15) 5711-5714. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cowley, R.E., Eckert, N.A., Cundari, T.R., George, S.D., Holland, P.L. (2009). Divergent reactivity of an (alkylazido)iron(I) intermediate: Formationof an imidoiron(III) product is competitive with azide coupling. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Stockland, Jr., R., Kohler, M.C., Grimes, T., Cundari, T.R. (2009). Electronic and steric effects of arylphophonate elimination fromarylpalladium phosphonate complexes. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wilson, B., Anderson, M.E., Brown, T., Hernandez, S., Wilson, A.K., Cundari, T.R. (2009). Human glutathione synthetase (hGS) and its mechanism of negativecooperativity. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wilson, B., DeYonker, N., Pierpont, A., Cundari, T.R., Wilson, A.K. (2009). Recent developments and applications of the correlation consistentComposite Approach (ccCA). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 238 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N.J., Williams, T.G., Imel, A.E., Cundari, T.R., Wilson, A.K. (2009). Accurate thermochemistry for transition metal complexes from first-principles calculations. Journal of Chemical Physics. 131 (2) CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, AMER INST PHYSICS.
  • Ding, K., Pierpont, A.W., Brennessel, W.W., Lukat-Rodgers, G., Rodgers, K.R., Cundari, T.R., Bill, E., Holland, P.L. (2009). Cobalt-Dinitrogen Complexes with Weakened N-N Bonds. Journal of the American Chemical Society. 131 (27) 9471+. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Rabaa, H., Cundari, T.R., Omary, M.A. (2009). Combined tight-binding/DFT investigation of the electronic structure oftriimine-platinum(II)/TCNQ extended stacks(1,2). 87 (7) 775-783. 1200 MONTREAL ROAD, BUILDING M-55, OTTAWA, ON K1A 0R6, CANADA, CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS.
  • Tekarli, S.M., Drummond, M.L., Williams, T.G., Cundari, T.R., Wilson, A.K. (2009). Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets. Journal of Physical Chemistry A. 113 (30) 8607-8614. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gao, Y., DeYonker, N.J., Garrett, III, E., Wilson, A.K., Cundari, T.R., Marshall, P. (2009). Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation. Journal of Physical Chemistry A. 113 (25) 6955-6963. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Foley, N.A., Lee, J.P., Ke, Z., Gunnoe, T.B., Cundari, T.R. (2009). Ru(II) Catalysts Supported by Hydridotris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies, and Guides for the Development of Improved Catalysts. Accounts of Chemical Research. 42 (5) 585-597. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Delp, S.A., Munro-Leighton, C., Khosla, C., Templeton, J.L., Alsop, N.M., Gunnoe, T.B., Cundari, T.R. (2009). Combined experimental and computational study of W(II), Ru(II), Pt(IV) and Cu(I) amine and amido complexes using (15)N NMR spectroscopy. Journal of Organometallic Chemistry. 694 (9-10) 1549-1556. PO BOX 564, 1001 LAUSANNE, SWITZERLAND, ELSEVIER SCIENCE SA.
  • Kazi, A.B., Dias, H.V., Tekarli, S.M., Morello, G.R., Cundari, T.R. (2009). Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: AComputational Study. Organometallics. 28 (6) 1826-1831. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pierpont, A., Cundari, T.R. (2009). Computational study of a methane functionalization catalytic cycle usinga (beta-diketiminate)Ni catalyst. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 237 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Frazier, B.A., Volpe, E.C., Wolczanski, P.T., Cundari, T.R., Doucette, S., Mossin, S., Meyer, K. (2009). Dipyridylazaallyl complexes display unusual electronic properties:Characterizations of (smif)(2)M (M = V, Cr, Mn, Fe, Co, Ni) and (smif)MX(smif = {(2-py)CH}(2)N). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 237 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Lee, J.P., Ke, Z., Ramirez, M.A., Gunnoe, T.B., Cundari, T.R., Boyle, P.D., Petersen, J.L. (2009). Six-, Five-, and Four-Coordinate Ruthenium(II) Hydride ComplexesSupported by N-Heterocyclic Carbene Ligands: Synthesis,Characterization, Fundamental Reactivity, and Catalytic Hydrogenation ofOlefins, Aldehydes, and Ketones. Organometallics. 28 (6) 1758-1775. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Frazier, B.A., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R. (2009). Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)(2)M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}(2)N] and [(TMS)(2)NFe](2)(smif)(2). Journal of the American Chemical Society. 131 (10) 3428+. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Kohler, M.C., Grimes, T.V., Wan, X., Cundari, T.R., Stockland, Jr., R. (2009). Arylpalladium Phosphonate Complexes as Reactive Intermediates inPhosphorus-Carbon Bond Forming Reactions. Organometallics. 28 (4) 1193-1201. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Boyer, J.L., Cundari, T.R., DeYonker, N.J., Rauchfuss, T.B., Wilson, S.R. (2009). Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands. Inorganic Chemistry. 48 (2) 638-645. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Foley, N.A., Gunnoe, T.B., Cundari, T.R., Boyle, P.D., Petersen, J.L. (2008). Activation of sp(3) carbon-hydrogen bonds complex and subsequentmetal-mediated formation. Angewandte Chemie International Edition. 47 (4) 726-730. PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Badiei, Y.M., Dinescu, A., Dai, X., Palomino, R.M., Heinemann, F.W., Cundari, T.R., Warren, T.H. (2008). Copper-Nitrene Complexes in Catalytic C-H Amination. Angewandte Chemie International Edition. 47 (51) 9961-9964. PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Dias, H.V., Fianchini, M., Cundari, T.R., Campana, C.F. (2008). Synthesis and characterization of the gold(I) tris(ethylene) complex[AU(C2H4)(3)][SbF6]. Angewandte Chemie International Edition. 47 (3) 556-559. PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Cundari, T.R., Dinescu, A., Kazi, A.B. (2008). Bonding and Structure of Copper Nitrenes. Inorganic Chemistry. 47 (21) 10067-10072. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Kuiper, D.S., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R. (2008). Four-Coordinate Mo(II) as (silox)(2)Mo(PMe(3))(2) and Its W(IV) Congener (silox)(2)HW(eta(2)-CH(2)PMe(2))(PMe(3)) (silox = (t)Bu(3)SiO). Inorganic Chemistry. 47 (22) 10542-10553. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Jimenez-Halla, J.O., Morello, G.R., Vaddadi, S. (2008). Catalytic tuning of a phosphinoethane ligand for enhanced C-H activation. Journal of the American Chemical Society. 130 (39) 13051-13058. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Kuiper, D.S., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R. (2008). Low coordinate, monomeric molybdenum and tungsten(III) complexes: Structure, reactivity and calculational studies of (silox)(3)Mo and (silox)(3)ML (M = Mo, W; L = PMe3, CO; silox = (Bu3SiO)-Bu-t). Journal of the American Chemical Society. 130 (39) 12931-12943. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Omary, M.A., Cundari, T.R., Gnade, B.E. (2008). INOR 119-”Metallo-organometallics”: Fundamentals inmetalloaromaticity and applications in electronic devices. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Kuiper, D.S., Douthwaite, R.E., Mayol, A., Wolczanski, P.T., Lobkovsky, E.B., Cundari, T.R., Lam, O.P., Meyer, K. (2008). Molybdenum and tungsten structural differences are dependent on nd(Z)(2)/(n+1)s mixing: Comparisons of (silox)(3)MX/R (M = Mo, W; silox = (Bu3SiO)-Bu-t). Inorganic Chemistry. 47 (16) 7139-7153. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Wilson, A.K., DeYonker, N. (2008). PHYS 563-Quantitative computational thermochemistry: Transition metalsand transition states. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 236 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Foley, N.A., Ke, Z., Gunnoe, T.B., Cundari, T.R., Petersen, J.L. (2008). Aromatic C-H activation and catalytic hydrophenylation of ethylene byTpRu{P(OCH2)(3)CEt}(NCMe)Ph. Organometallics. 27 (13) 3007-3017. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Yu, Y., Sadique, A.R., Smith, J.M., Dugan, T.R., Cowley, R.E., Brennessel, W.W., Flaschenriem, C.J., Bill, E., Cundari, T.R., Holland, P.L. (2008). The reactivity patterns of low-coordinate iron-hydride complexes. Journal of the American Chemical Society. 130 (20) 6624-6638. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N., Cundari, T.R., Wilson, A.K. (2008). PHYS 122-Successes and challenges in the quantitative modeling ofopen-shell species. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 235 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Garrett, III, E., Wilson, A.K., Cundari, T.R., DeYonker, N. (2008). PHYS 534-Determining the enthalpy of formation of cyclohexadienylradical and the carbon-hydrogen bond enthalpy of 1,4-cyclohexadiene bythe n-homodesmotic reaction model. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 235 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N.J., Mintz, B., Cundari, T.R., Wilson, A.K. (2008). Application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules. Journal of Chemical Theory and Computation. 4 (2) 328-334. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Tekarli, S.M., Cundari, T.R., Omary, M.A. (2008). Rational design of macrometallocyclic trinuclear complexes with superior pi-acidity and pi-basicity. Journal of the American Chemical Society. 130 (5) 1669-1675. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Hirsekorn, K.F., Hulley, E.B., Wolczanski, P.T., Cundari, T.R. (2008). Olefin substitution in (Silox)(3)M(olefin) (silox = (Bu3SiO)-Bu-t; M = Nb, Ta): The role of density of states in second vs third row transition metal reactivity. Journal of the American Chemical Society. 130 (4) 1183-1196. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N.J., Foley, N.A., Cundari, T.R., Gunnoe, T.B., Petersen, J.L. (2007). Combined experimental and computational studies on the nature ofaromatic C-H activation by octahedral ruthenium(II) complexes: Evidencefor sigma-bond metathesis from Hammett studies. Organometallics. 26 (26) 6604-6611. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Foley, N.A., Lail, M., Gunnoe, T.B., Cundari, T.R., Boyle, P.D., Petersen, J.L. (2007). Combined experimental and computational study ofTpRu{P(pyr)(3)}(NCMe)Me (pyr = N-pyrrolyl): Inter- and intramolecularactivation of C-H bonds and the impact of sterics on catalytichydroarylation of olefins. Organometallics. 26 (23) 5507-5516. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N.J., Peterson, K.A., Steyl, G., Wilson, A.K., Cundari, T.R. (2007). Quantitative computational thermochemistry of transition metal species. Journal of Physical Chemistry A. 111 (44) 11269-11277. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Rosenfeld, D.C., Wolczanski, P.T., Barakat, K.A., Buda, C., Cundari, T.R., Schroeder, F.C., Lobkovsky, E.B. (2007). Synthesis and reactivity of [(silox)(2)Mo=NR](2)Hg (R = Bu-t, (t)Amyl; silox (OSiBu3)-Bu-t): Unusual thermal stability and ready nucleophilic cleavage rationalized by electronic factors. Inorganic Chemistry. 46 (23) 9715-9735. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Grimes, T.V., Gunnoe, T.B. (2007). Activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d(6) transition metals as a potential key step in hydrocarbon functionalization: A computational study. Journal of the American Chemical Society. 129 (43) 13172-13182. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N.J., Ho, D.S., Wilson, A.K., Cundari, T.R. (2007). Computational s-block thermochemistry with the correlation consistent composite approach. Journal of Physical Chemistry A. 111 (42) 10776-10780. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Pierpont, A.W., Vaddadi, S. (2007). Computational study of methane functionalization by a multiply bonded, Ni-bis(phosphine) complex. Journal of Organometallic Chemistry. 692 (21) 4551-4559. PO BOX 564, 1001 LAUSANNE, SWITZERLAND, ELSEVIER SCIENCE SA.
  • Grimes, T.V., Wilson, A.K., DeYonker, N.J., Cundari, T.R. (2007). Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory. Journal of Chemical Physics. 127 (15) CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, AMER INST PHYSICS.
  • DeYonker, N., Wilson, A.K., Cundari, T.R. (2007). AEI 46-The correlation consistent Composite Approach: Efficientthermochemistry across the periodic table. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 234 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N., Cundari, T.R., Wilson, A.K. (2007). COMP 60-New approaches to quantitative modeling that span the periodictable: The correlation consistent Composite Approach (ccCA). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 234 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Kuiper, D.S., Douthwaite, R.E., Mayol, A., Wolczanski, P.T., Cundari, T.R., Lobkovsky, E.B. (2007). INOR 422-A comparative study of 2nd vs. 3rd row structure andreactivity: (silox)nM(X/R)m (M = Mo, W; silox=tBu3SiO). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 234 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Foley, N.A., Lail, M.A., Gunnoe, T.B., Cundari, T.R., Petersen, J.L., Boyle, P.D. (2007). INOR 493-Activation of aromatic C-H bonds: Impact of ancillary ligand“L” on catalytic olefin hydroarylation by TpRu(L)(NCMe)R systems. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 234 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Dinescu, A., Zhu, D., Hua, L. (2007). A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase. Journal of Molecular Modeling. 13 (6-7) 685-690. 233 SPRING STREET, NEW YORK, NY 10013 USA, SPRINGER.
  • Foley, N.A., Lail, M., Lee, J.P., Gunnoe, T.B., Cundari, T.R., Petersen, J.L. (2007). Comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of ancillary ligand L on activation of carbon-hydrogen bonds including catalytic hydroarylation and hydrovinylation/oligomerization of ethylene. Journal of the American Chemical Society. 129 (21) 6765-6781. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Lee, J.P., Jimenez-Halla, O.C., Cundari, T.R., Gunnoe, T.B. (2007). Reactivity of TpRu(L)(NCMe)R (L = CO, PMe3; R = Me, Ph) systems with isonitriles: Experimental and computational studies toward the intra- and intermolecular hydroarylation of isonitriles. Journal of Organometallic Chemistry. 692 (11) 2175-2186. PO BOX 564, 1001 LAUSANNE, SWITZERLAND, ELSEVIER SCIENCE SA.
  • Carter, M.J., Barakat, K., Cundari, T.R., Anderson, M.E. (2007). Subunit interactions of human glutathione synthetase. FASEB Journal. 21 (6) A1011. 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3998 USA, FEDERATION AMER SOC EXP BIOL.
  • Wilson, A.K., DeYonker, N., Cundari, T.R. (2007). Barriers and pathways to quantitative modeling. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 233 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Tekarli, S.M., Cundari, T.R., Wilson, A.K. (2007). Performance of density functional theory for transition metal-containingcomplexes using correlation consistent basis sets. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 233 68. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Gunnoe, T.B., Foley, N.A., Lail, M., Pittard, K.A., Lee, J.P., Cundari, T.R., Petersen, J.L. (2007). Stoichiometric and catalytic activation of carbon-hydrogen bonds usingTpRu(L)(NCMe)R (Tp = hydridotris(pyrazolyl)borate; R = alkyl or aryl; L= neutral two-electron donor) complexes: Impact of ancillary ligand“L”. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 233 342. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Dinescu, A., Anderson, M.E., Cundari, T.R. (2007). Catalytic loop motion in human glutathione synthetase: A molecular modeling approach. Biochemical and Biophysical Research Communications. 353 (2) 450-456. 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA, ACADEMIC PRESS INC ELSEVIER SCIENCE.
  • Kazi, A.B., Cundari, T.R., Baba, E., DeYonker, N.J., Dinescu, A., Spaine, L. (2007). Catalytic synthesis of arylisocyanates from nitroaromatics. Acomputational study. Organometallics. 26 (4) 910-914. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Bonanno, J.B., Henry, T.P., Wolczanski, P.T., Pierpont, A.W., Cundari, T.R. (2007). Evidence for strong tantalum-to-boron dative interactions in (silox)(3)Ta(BH3) and (silox)(3)Ta(eta(2)-B,Cl-BCl2Ph) (silox = (Bu3SiO)-Bu-t). Inorganic Chemistry. 46 (4) 1222-1232. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Cundari, T.R., Vaddadi, S. (2006). Theoretical study of group transfer from multiply-bonded nickelcomplexes to ethylene. Journal of Molecular Structure: THEOCHEM. 801 (1-3) 47-53. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Eckert, N.A., Vaddadi, S., Stoian, S., Lachicotte, R.J., Cundari, T.R., Holland, P.L. (2006). Coordination-number dependence of reactivity in an imidoiron(III)complex. Angewandte Chemie International Edition. 45 (41) 6868-6871. PO BOX 10 11 61, D-69451 WEINHEIM, GERMANY, WILEY-V C H VERLAG GMBH.
  • Grimes, T., Omary, M.A., Dias, H.R., Cundari, T.R. (2006). Intertrimer and intratrimer metallophilic and excimeric bonding in the ground and phosphorescent states of trinuclear coinage metal pyrazolates: A computational study. The Journal of Physical Chemistry A. 110 (17) 5823--5830. American Chemical Society.
  • DeYonker, N.J., Cundari, T.R., Wilson, A.K., Sood, C.A., Magers, D.H. (2006). Computation of gas-phase enthalpies of formation with chemical accuracy:The curious case of 3-nitroaniline. Journal of Molecular Structure: THEOCHEM. 775 (1-3) 77-80. PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, ELSEVIER SCIENCE BV.
  • Goj, L.A., Blue, E.D., Delp, S.A., Gunnoe, T.B., Cundari, T.R., Pierpont, A.W., Petersen, J.L., Boyle, P.D. (2006). Chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands: Reactivity consistent with both early and late transition metal systems. Inorganic Chemistry. 45 (22) 9032-9045. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Feng, Y., Gunnoe, T.B., Grimes, T.V., Cundari, T.R. (2006). Octahedral [TpRu(PMe3)(2)OR](n+) complexes (Tp =hydridotris(pyrazolyl) borate; R = H or Ph; n=0 or 1): Reactions atRu(II) and Ru(III) oxidation states with substrates that possesscarbon-hydrogen bonds. Organometallics. 25 (22) 5456-5465. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Pierpont, A., Cundari, T.R., Rabaa, H. (2006). Carbon-hydrogen vs. carbon-heteroatom activation by a high-Valentzirconium-imido complex. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232 18. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Foley, N.A., Lail, M., Cundari, T.R., Petersen, J.L., Gunnoe, T.B. (2006). INOR 57-Activation of aromatic C-H Bonds: Impact of ancillary ligand“L” on catalytic olefin hydroarylation by TpRu(L)(NCMe)R systems. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Delp, S.A., Munro-Leighton, C., Goj, L.A., Blue, E.D., Gunnoe, T.B., Petersen, J.L., Cundari, T.R. (2006). INOR 601-Synthesis, characterization and reactivity of monomericcopper(I) complexes with amido, alkoxide, aryloxide and thiolate ligands. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Tekarli, S.M., Cundari, T.R., Omary, M.A. (2006). INOR 645-A rational design of metallomacrocyclic complexes with superiorpi acidity and bacisity vs. organic counterparts: Inorganic rules!. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Vela, J., Vaddadi, S., Stoian, S., Kingsley, S., Flaschenriem, C., Lachicotte, R.J., Cundari, T.R., Muenck, E., Holland, P.L. (2006). INOR 68-Towards small molecule activation with low-coordinate latemetals: Iron and nickel complexes bearing sulfide and pyrazolate ligands. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Wilson, A.K., DeYonker, N., Cundari, T.R., Grimes, T., Yockel, S., Dinescu, A., Mintz, B. (2006). Reliable energetic prediction for the G3/99 test set and extendedsystems: The correlation-consistent Composite Approach (ccCA). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 232 19. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N.J., Grimes, T., Yockel, S., Dinescu, A., Mintz, B., Cundari, T.R., Wilson, A.K. (2006). The correlation-consistent composite approach: Application to the G3/99 test set. Journal of Chemical Physics. 125 (10) CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA, AMER INST PHYSICS.
  • Ho, D.S., DeYonker, N.J., Wilson, A.K., Cundari, T.R. (2006). Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: Assessment of the correlation consistent composite approach (ccCA). Journal of Physical Chemistry A. 110 (31) 9767-9770. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Barakat, K.A., Cundari, T.R., Rabaa, H., Omary, M.A. (2006). Disproportionation of gold(II) complexes. A density functional study of ligand and solvent effects. Journal of Physical Chemistry B. 110 (30) 14645-14651. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Goj, L.A., Blue, E.D., Delp, S.A., Gunnoe, T.B., Cundari, T.R., Petersen, J.L. (2006). Single-electron oxidation of monomeric copper(I) alkyl complexes:Evidence for reductive elimination through bimolecular formation ofAlkanes. Organometallics. 25 (17) 4097-4104. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Feng, Y., Lail, M., Foley, N.A., Gunnoe, T.B., Barakat, K.A., Cundari, T.R., Petersen, J.L. (2006). Hydrogen-deuterium exchange between TpRu( PMe3)(L)X (L) = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and deuterated arene solvents: Evidence for metal-mediated processes. Journal of the American Chemical Society. 128 (24) 7982-7994. 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Grimes, T.V., Cundari, T.R., Omary, M.A. (2006). Modeling of d10 coinage-metal complex excited states. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 231 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Yu, Y., Smith, J.M., Cundari, T.R., Holland, P.L. (2006). N-N Bond cleavage by a new iron-boryl complex. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 231 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Hirsekorn, K.F., Wolczanski, P.T., Cundari, T.R. (2006). Olefin substitution in ((Bu3SiO)-Bu-t)(3)M(ole) (M = Nb, Ta): Why secondrow reactivity is faster than the third. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 231 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • DeYonker, N., Cundari, T.R., Wilson, A.K. (2006). The correlation-consistent composite approach (ccCA). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 231 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Holland, P.L., Eckert, N.A., Elhaik, J., Stoian, S., Vaddadi, S., Cundari, T.R. (2006). Tuning the reactivity of an iron(III) imido complex. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 231 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, AMER CHEMICAL SOC.
  • Veige, A.S., Slaughter, L.M., Lobkovsky, E.B., Wolczanski, P.T., Matsunaga, N., Decker, S.A., Cundari, T.R. (2003). Symmetry and Geometry Considerations of Atom Transfer: Deoxygenation of (silox) 3WNO and R3PO (R= Me, Ph, tBu) by (silox) 3M (M= V, NbL (L= PMe3, 4-Picoline), Ta; silox= tBu3SiO). Inorganic Chemistry. 42 (20) 6204–6224. ACS Publications.
  • Veige, A.S., Slaughter, L.M., Wolczanski, P.T., Matsunaga, N., Decker, S.A., Cundari, T.R. (2001). Deoxygenations of (silox)3WNO and R3PO by (silox)3M (M = V, Ta) and (silox)3NbL (silox = tBu3SiO): Consequences of Electronic Effects. Journal of the American Chemical Society. 123 (26) 6419–6420. American Chemical Society.
  • Slaughter, L.M., Wolczanski, P.T., Klinckman, T.R., Cundari, T.R. (2000). Inter-and Intramolecular Experimental and Calculated Equilibrium Isotope Effects for (silox) 2 (tBu3SiND) TiR+ RH (silox= tBu3SiO): Inferred Kinetic Isotope Effects for RH/D Addition to Transient (silox) 2Ti=NSitBu3. Journal of the American Chemical Society. 122 (33) 7953–7975. ACS Publications.

    • Review, Journal

  • Balogun, K., Ganesan, A., Chukwunenye, P., Gharaee, M., Adesope, Q., Nemšák, S., Bagus, P.S., Cundari, T.R., D’Souza, F., Kelber, J.A. (2023). Vanadium oxide, vanadium oxynitride, and cobalt oxynitride as electrocatalysts for the nitrogen reduction reaction: a review of recent developments. Journal of Physics Condensed Matter. 35 (33) https://api.elsevier.com/content/abstract/scopus_id/85159781478

Presentations Given

  • A Computational Chemist's Adventures in the Material Science Wonderland, (2010 - 2010).
  • Fun With Metals in Chemistry, Biology and Material Science, (2010 - 2010).
  • Fun With Metals in Chemistry, Biology and Material Science, (2010 - 2010).
  • Fun With Metals in Chemistry, Biology and Material Science, (2010 - 2010).
  • Further Down the Road to Computer-Aided Catalyst Design, (2010 - 2010).
  • Further Down the Road to Computer-Aided Catalyst Design;" University of Florida, Department of Chemistry, (2010 - 2010).
  • Modeling of Transition Metal Chemistry in Catalysis and Material Science, (2010 - 2010).
  • Modeling of Transition Metals in Catalysis and Material Science, (2010 - 2010).
  • Modeling of Transition Metals in Catalysis and Material Science, (2010 - 2010).
  • Molecular Theory for Real Systems and Chemical Reactions: Chemical Reactions of Complex System with Heavy Elements, (2010 - 2010).
  • "Rational Design of Organometallic Catalysts;" Gordon Conference on Organometallic Chemistry, Salve Regina U., Newport, R. I., July 2009., (2009 - 2009).
  • Fun With Metals in Chemistry, Biology and Material Science, (2009 - 2009).
  • "Modeling of Metals in Chemistry and Biology;" LeTourneau University, January 17, 2008., (2008 - 2008).
  • "Modeling of Metals in Chemistry and Biology;" University of North Texas, Materials Science and Engineering, March 7, 2008., (2008 - 2008).
  • "Rational Design of Transition Metal Catalysts – Past, Current and Future Perspectives;" ACS National Meeting, Philadelphia, PA, August 2008., (2008 - 2008).
  • "Rational Design of Transition Metal Catalysts – Past, Current and Future Perspectives;" DOE Catalysis Conference National Meeting, May 2008., (2008 - 2008).
  • "Fun With Metals: Modeling the Catalytic Chemistry of Transition Metals;" Austin Peay State University, April 13, 2007., (2007 - 2007).
  • "Fun With Metals: Modeling the Catalytic Chemistry of Transition Metals;" Southeastern Louisiana University, April 20, 2007., (2007 - 2007).
  • "Modeling Metals in Chemistry and Biology;" UNT Health Sciences Center, Department of Pharmacology and Neuroscience, February 6, 2007., (2007 - 2007).
  • "Modeling of Metals in Biology. The Role of Electronic Spin in Metal Chemistry;" Georgetown University, April 27, 2007., (2007 - 2007).
  • "Modeling of Metals in Biology. The Role of Electronic Spin in Metal Chemistry;" Steven F. Austin State University, March 22, 2007., (2007 - 2007).
  • "Modeling of Metals in Chemistry and Biology;" West Texas A&M University, October 5, 2007., (2007 - 2007).
  • "Modeling Metals in Chemistry and Biology;" Indiana University, September 8, 2006., (2006 - 2006).
  • "Modeling Metals in Chemistry and Biology;" Southern Methodist University, February 24, 2006., (2006 - 2006).
  • "Modeling Metals in Chemistry and Biology;" Tulane University, November 27, 2006., (2006 - 2006).
  • "Modeling Metals in Chemistry and Biology;" University of Texas – San Antonio, October 6, 2006., (2006 - 2006).
  • "Modeling Metals in Chemistry and Biology;" East Central University (OK), September 30, 2005., (2005 - 2005).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" Loyola University, November 15, 2004., (2004 - 2004).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" Oklahoma State University, April 13, 2004., (2004 - 2004).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" Tarleton State University, Stephenville, TX, March 24, 2004., (2004 - 2004).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" University of Oklahoma, April 12, 2004., (2004 - 2004).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" University of Texas - Brownsville, March 26, 2004., (2004 - 2004).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" UNT, Department of Physics, September 21, 2004., (2004 - 2004).
  • "Semi-empirical Modeling of Transition Metals;" First Michael Dewar Memorial Symposium at the Anaheim ACS Meeting, March 28-April 1, 2004., (2004 - 2004).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" Northwestern State University, January 31, 2003., (2003 - 2003).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" Texas Women's University, September 19, 2003., (2003 - 2003).
  • "Modeling of Metal Ions in Chemical and Biological Systems;" UNT Biology Department, November 21, 2003., (2003 - 2003).
  • "Traditional and Nontraditional Modeling of Metal Complexes;" University of Babes-Bolyai University, Cluj, Romania, August 8, 2003., (2003 - 2003).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" Illinois Institute of Technology, September 19, 2002., (2002 - 2002).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" IUPUI – April 17, 2002, (2002 - 2002).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" U of Maryland, May 1, 2002, (2002 - 2002).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" U of North Texas, Feb. 28, 2002, (2002 - 2002).
  • "Adventures in Modeling Transition Metals. Challenges, Solutions and Applications;" U of South Alabama – March 22, 2002, (2002 - 2002).
  • "De Novo Structural Prediction of Transition Metal Complexes;" Am. Chem. Soc. National Mtg in Boston, August 2002., (2002 - 2002).
  • "Application of Modern Computational Methods to Inorganic and Organometallic Chemistry;" Northern Illinois University, April 30,2001, (2001 - 2001).
  • "Application of Modern Computational Methods to Inorganic and Organometallic Chemistry;" U of Rochester, May 14, 2001, (2001 - 2001).
  • "Application of Modern Computational Methods to Inorganic and Organometallic Chemistry;" U of Rochester, May 14, 2001, (2001 - 2001).
  • "Application of Modern Computational Methods to Inorganic and Organometallic Chemistry;" University of Tennessee - Knoxville, March 15, 2001, (2001 - 2001).
  • "Computational Studies of Transition Metal Biologicals;" NIH, NC-Frederick, ABCC, May 15, 2001, (2001 - 2001).
  • "Modeling Open-Shell Transition Metal Systems;" Southeast Theoretical Chemistry Association, May 18, 2001., (2001 - 2001).
  • "DFT/ECP study of NO scission by M(OR)3 (M = V, Nb, Ta);" 220th ACS National Meeting, Washington, D. C., August 2000, (2000 - 2000).
  • "Genetic Algorithms for Development of Transition Metal Force Fields;" 220th ACS National Meeting, Washington, D. C., August 2000, (2000 - 2000).
  • "Modeling of Transition Metals with Methods Quantum, Classical and Otherwise;" UNC-Wilmington, April 14, 2000, (2000 - 2000).
  • "Modeling Transition Metal Catalysts and Advanced Materials;" North Carolina State University, April 17, 2000, (2000 - 2000).
  • "Computational Organometallic Chemistry, Traditional and Nontraditional Modeling Techniques;" Southeast Regional Meeting of the ACS, Symposium on Organometallic and Materials Chemistry in the Southeast, Knoxville, TN, October 1999., (1999 - 1999).
  • "Molecular and Semiempirical Modeling of Technetium Chemistry;" Southeast Regional Meeting of the ACS, Symposium on Chemical Recognition Phenomena in Separations, Knoxville, TN, October 1999, (1999 - 1999).
  • "Nontraditional Approaches to Modeling Inorganic Chemistry. Artificial Intelligence and Database Mining;" Univ. Arkansas - Little Rock, Feb. 1999, (1999 - 1999).
  • "Nontraditional Approaches to Modeling Inorganic Chemistry. Artificial Intelligence and Database Mining;" Univ. of Cincinnati, Richmond, May 1999, (1999 - 1999).
  • "Nontraditional Approaches to Modeling Inorganic Chemistry. Artificial Intelligence and Database Mining;" Virginia Commonwealth Univ., Richmond, April 1999, (1999 - 1999).
  • "Time for a New Hammer? Nontraditional Modeling Approaches in Inorganic Chemistry;" National Science Foundation Workshop on Inorganic Chemistry, Belmont, Maryland, June 1999, (1999 - 1999).
  • "Computational Approaches to Modeling Metal-containing Catalysts," Union Carbide, South Charleston, WV, April 1998., (1998 - 1998).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials," University of North Carolina-Charlotte, April 1998., (1998 - 1998).
  • "Modeling C-H Activating Complexes;" Department of Energy, Basic Energy Science Conference, Baltimore, June 1998., (1998 - 1998).
  • "Modeling Transition Metal Catalysts and Advanced Materials," Clark Atlanta University, September 1998., (1998 - 1998).
  • "Modeling Transition Metal Catalysts and Advanced Materials," University of South Alabama, Mobile, May 1998., (1998 - 1998).
  • "Modeling Transition Metal Catalysts;" Tennessee Technological University, Cookeville, September 1998., (1998 - 1998).
  • "Modeling Transition Metal Catalysts;" University of Texas at Dallas, Richardson, September 1998., (1998 - 1998).
  • "Modern Approaches to Computational Inorganic Chemistry: Towards Computer-aided Design of Catalysts and Advanced Materials;" University of Bristol (UK), Nov. 1998., (1998 - 1998).
  • "Approaches to Computer-Aided Design of f-Element Complexes;" 3rd Canadian Conference on Computational Chemistry, Edmonton, July 1997., (1997 - 1997).
  • "Can Computational Chemistry Tell Us Anything About Building Better CVD Precursors?;" Schumacher Symposium, San Diego, March 1997., (1997 - 1997).
  • "Modeling Intermolecular Interactions in Inorganic Chemistry;" Small Molecules Indaba II, South African Crystallographic Society, IUCr Commission on Small Molecules, Skukuza, South Africa, August 1997., (1997 - 1997).
  • "Quantum and Non-quantum Modeling of Inorganic Systems;" 37th Sanibel Symposium, March 1997., (1997 - 1997).
  • "Towards Computer-aided Design of Lanthanide Complexes;" 5th North American Chemical Congress, Cancun, Mexico, Nov. 1997., (1997 - 1997).
  • "Towards the Rational Design of Lanthanide Materials;" South Florida ACS Section, September 1997., (1997 - 1997).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials," Auburn, Feb. 1996., (1996 - 1996).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials;" Indiana University, Inorganic Chemistry Colloquium, April 1996., (1996 - 1996).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials;" University of Iowa, Oct. 1996., (1996 - 1996).
  • "Computational Studies of Transition Metal Multiply Bonded Complexes: Bonding and Reactivity;" Columbia University, Feb. 1996., (1996 - 1996).
  • "Modern Computational Approaches to Organometallic Chemistry;" Gordon Conference on Organometallic Chemistry, Salve Regina U., Newport, R. I., June 1996., (1996 - 1996).
  • "Towards Computer-aided Design of Metal-containing Drugs;" ACS 212th National Meeting, Symposium on Computational Advances in Inorganic Chemistry, Orlando, August 1996., (1996 - 1996).
  • "Towards Computer-aided Design of Metal-containing Drugs;" Indiana University, Physical Chemistry Colloquium, April 1996., (1996 - 1996).
  • "Building a Better Methane Activator;" 12th Florida Catalysis Conference, Palm Coast, April 1995., (1995 - 1995).
  • "Computational Inorganic Chemistry at the University of Memphis;" Austin Peay State University, Sept. 1995., (1995 - 1995).
  • "Computational Studies of Multiply Bonded Chalcogen and Pnictogen Complexes;" Pac-Basin Chemical Congress, December 1995., (1995 - 1995).
  • "Computational Studies of the Bonding, Structure, and Reactivity of Naked Main Group Ligands;" ACS 209th National Meeting, Symposium on Naked Main Group Elements as Ligands, Anaheim, April 1995., (1995 - 1995).
  • "Computer-aided Design of Inorganic Materials;" Small Molecules Indaba, South African Crystallographic Society, IUCr Commission on Small Molecules, Skukuza, South Africa, 1995., (1995 - 1995).
  • "Effective Core Potential and Parallel Computing Approaches to the Study of d- and f-Block Chemistry;" University of Calgary, November 1995., (1995 - 1995).
  • "Modern Approaches to Computational Inorganic Chemistry: Towards Computer-aided Design of Catalysts and Advanced Materials;" Mississippi State, Oct. 1995., (1995 - 1995).
  • "Modern Approaches to Computational Inorganic Chemistry;" U. of Kentucky, April 1995., (1995 - 1995).
  • "On the Road to Computer-Aided Catalyst Design;" New Mexico State University, October 1995., (1995 - 1995).
  • "On the Road to Computer-Aided Catalyst Design;" Univ. of South Carolina, April 1995., (1995 - 1995).
  • "On the Road to Computer-Aided Catalyst Design;" University of Alabama, April 1995., (1995 - 1995).
  • "On the Road to Computer-Aided Catalyst Design;" University of Florida, April 1995., (1995 - 1995).
  • "Progress and Future Directions in Computer-Aided Design of Inorganic Materials;" Murray State University, Kentucky, March 1995., (1995 - 1995).
  • "Quantum Modeling of Chemical Vapor Deposition (CVD) Processes of Transition Metal-Containing Materials;" ACS 209th National Meeting, Symposium on Inorganic/Organometallic Chemistry in Materials Research, Anaheim, April 1995., (1995 - 1995).
  • "X-ray Diffraction without X-rays: Computational Methods for Organometallic Complexes;" American Crystallographic Association National Meeting, Montreal, July 1995., (1995 - 1995).
  • "X-ray Diffraction without X-rays: Modern Computational Inorganic Chemistry;" Small Molecules Indaba, South African Crystallographic Society, IUCr Commission on Small Molecules, Skukuza, South Africa, 1995., (1995 - 1995).
  • "Activation and Elimination of Hydrocarbons by High-Valent Zr Complexes;" Cornell University, Dept. of Chemistry, April 1994, (1994 - 1994).
  • "Bringing the Promise of Computer-Aided Design to the d- and f-Block Metals;" ACS 207th National Meeting, Symposium on Actinide, Lanthanide and Early Transition Metal Chemistry, San Diego, March, 1994, (1994 - 1994).
  • "Bringing the Promise of Computer-Aided Design to the Rest of the Periodic Table;" Cornell University, Cornell Theory Center, Cornell National Supercomputer Facility, April 1994, (1994 - 1994).
  • "Computational Inorganic Chemistry at Memphis State University;" Arkansas State University, Oct. 1994. Kickoff Speaker for National Chemistry Week, (1994 - 1994).
  • "Computational Inorganic Chemistry at Memphis State University;" Penn State - Erie, Jan. 1994, (1994 - 1994).
  • "Computational Inorganic Chemistry at Memphis State University;" University of Central Arkansas, Feb. 1994., (1994 - 1994).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials," Kodak, Rochester, Jan. 1994, (1994 - 1994).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials," University of Alabama-Birmingham, Feb. 1994, (1994 - 1994).
  • "Effective Core Potential and Parallel Computing Approaches to Computational Inorganic Chemistry;" University of Missouri-St Louis, Sept. 1994, (1994 - 1994).
  • "Effective Core Potential and Parallel Computing Approaches to d- and f-Block Chemistry;" University of Arkansas, Sept. 1994, (1994 - 1994).
  • "Effective Core Potential and Parallel Computing Approaches to the Study of Catalytically Important Reactions;" Canadian Society of Chemists Meeting, Symposium on Computer-Assisted Methods in Physical and Inorganic Chemistry, Winnipeg, MB, May 1994, (1994 - 1994).
  • "Effective Core Potential and Parallel Computing Approaches to the Study of d- and f-Block Chemistry;" Rochester Institute of Technology, Jan. 1994, (1994 - 1994).
  • "Modern Approaches to Computational Organometallic Chemistry;." National Science Foundation Workshop on Organometallics, Corpus Christi, TX, May 1994, (1994 - 1994).
  • "Parallel Computing and Effective Core Potential Approaches to Catalysis and Advanced Materials;" University of Delaware, April 1994, (1994 - 1994).
  • "Progress and Future Directions in Computer-Aided Design of Inorganic Materials;" University of Memphis, TN, Sept. 1994, (1994 - 1994).
  • "Quantum Modeling of CVD Processes for Transition Metal-containing Materials;" Los Alamos National Laboratories, Materials Science Laboratory, Aug. 1994, (1994 - 1994).
  • "Quantum Modeling of Lanthanide Complexes on Parallel Supercomputers;" Scalable High Performance Computing Conference, Knoxville, TN, May 1994, (1994 - 1994).
  • "Solving Grand Challenge Problems in Chemistry using Scalable Computing;" Cornell Theory Center, Cornell U, Ithaca, July, 1994, (1994 - 1994).
  • "Bringing the Promise of Computer-Aided Design to the Rest of the Periodic Table;" Edwards AFB, CA, June 1993, (1993 - 1993).
  • "Bringing the Promise of Computer-Aided Design to the Rest of the Periodic Table;" Memphis State University (Dept. of Chemistry), TN, Sept. 1993, (1993 - 1993).
  • "Computational Approaches to the Computer-Aided Design of C-H Activation Catalysts and Advanced Materials;" Sandia National Laboratories, Albuquerque, May 1993, (1993 - 1993).
  • "Computational Inorganic Chemistry: Approaches to Transition Metal and Lanthanide Catalysts and Advanced Materials," Los Alamos National Laboratories, CST-3 (Inorganic Chemistry) May 1993, (1993 - 1993).
  • "Computational Study of Olefin Metathesis by M(=C(H)R)(XR')(OR")2 Catalysts ;" Gordon Conference on Organometallic Chemistry, Newport, RI, July 1993, (1993 - 1993).
  • "Effective Core Potential and Parallel Computing Approaches to the Study of Methane Activation;" Memphis State University (Dept. of Physics), Sept. 1993, (1993 - 1993).
  • "Effective Core Potential and Parallel Computing Approaches to the Study of Methane Activation;" University of New Orleans, Oct. 1993, (1993 - 1993).
  • "Methane Activation by High-Valent Transition Metal Complexes;" ACS 205th National Meeting, Denver, 1993, paper: INOR207, (1993 - 1993).
  • "Methane Activation by Low- and High-Valent Complexes;" ACS 206th National Meeting, Chicago, Symposium on Computational Methods in Inorganic Chemistry, August 1993, (1993 - 1993).
  • "Methane Activation by Transition Metal Complexes;" University of Mississippi, Oxford, Jan. 1993., (1993 - 1993).
  • "On the Road to Computer-Aided Catalyst Design: Building a Better Methane Activator;" 10th Florida Catalysis Conference, Palm Coast, April 1993, (1993 - 1993).
  • "On the Road to Computer-Aided Catalyst Design: Building a Better Methane Activator;" Gordon Conference on Organometallic Chemistry, Newport, RI, July 1993, (1993 - 1993).
  • "Parallel Supercomputer-Aided Catalyst Design: Pi-Loading and Methane Activation by High- and Low-Valent Complexes;" University of Arizona, Tucson, Sept. 1993, (1993 - 1993).
  • "Will the Cray ever Replace the CAD-4? Current Trends in Computational Lanthanide Chemistry;" American Crystallographic Association 1993 National Meeting, Albuquerque, May 1993, (1993 - 1993).
  • "On the Road to Computer-Aided Catalyst Design: Building a Better Methane Activator;" Catalytica and Associates, Mountainview, CA, Aug. 1994, (1984 - 1984).

    • Invited Talk

  • Cundari, T.R. (Author & Presenter), ACS National Meeting, Metal Oxynitride Catalyzed Nitrogen Reduction Reaction, Am Chemical Soc, San Diego, United States of America. (2022 - 2022).
  • Kelber, J.A. (Author & Presenter), D'Souza, F. (Other), Cundari, T.R. (Other), Surface Science Discussions 2022, Transition Metal Oxynitrides for Electrocatalytic Reduction of Nitrogen: The roles of N vs. O sites., Polish Physical Society, Polish Vacuum Society, Adam Mickiewicz University, Poland (Zoom Conference/ International), Poland. (2022 - 2022).
  • Kelber, J.A. (Presenter), D'Souza, F. (Other), Cundari, T.R. (Other), Chemistry Faculty Seminar, Interfacial Chemistry of the Electrocatalytic Reduction of Nitrogen to NH3: A New Collaboration in the UNT Chemistry Dept., UNT, UNT, United States of America. (2021 - 2021).
  • Cundari, T.R. (Author & Presenter), New Solutions for an Old Problem: Methane Activation, U of Memphis, via Zoom, United States of America. (2021 - 2021).
  • Cundari, T.R. (Presenter), Joint Rocky Mount SW ACS Regional Meeting, New Solutions for an Old Problem: Methane Activation, United States of America. (2019 - 2019).
  • Cundari, T.R. (Presenter), New Solutions for an Old Problem: Methane Activation, U Nevada Reno, Reno, United States of America. (2019 - 2019).
  • Cundari, T.R. (Presenter), Gordon Conference Inorganic Reaction Mechanisms, New Solutions for an Old Problem: Methane Activation, United States of America. (2019 - 2019).
  • Cundari, T.R. (Presenter), U of Toledo, Modeling Redox Non-Innocence in 3d Metal Complexes, U of Toledo, Toledo, OH, United States of America. (2018 - 2018).
  • Cundari, T.R. (Presenter), Gordon Conference on Computational Chemistry, Modeling Redox Non-Innocence in 3d Metal Complexes, GRC, Vermont, USA, United States of America. (2018 - 2018).
  • Cundari, T.R. (Presenter), ACS National Meeting, Modeling Redox Non-Innocence in 3d Metal Complexes, American Chemical Society, New Orleans, LA, USA, United States of America. (2018 - 2018).
  • Cundari, T.R. (Presenter), The Biochemistry of Glutathione, It’s Relationship to Disease and a Century Old Mystery, UT – Rio Grande Valley, Edinburg, TX, United States of America. (2018 - 2018).
  • Cundari, T.R. (Author), Pace University, The Aldehyde Water Shift Reaction, United States of America. (2017 - 2017).
  • Cunda, T.R. (Author), Southern Methodist University, Catalysis in the 21st Century: What Role Can/Will Modeling Play?, United States of America. (2017 - 2017).
  • Cundari, T.R. (Author), U. Pennsylvania,, Small Ligands Behaving Badly: Redox Non-Innocence in Multiply Bonded 3d Metal Complexes, United States of America. (2017 - 2017).
  • Cundari, T.R. (Author), 255th ACS Annual Meeting, The Aldehyde Water Shift Reaction, United States of America. (2017 - 2017).
  • Cundari, T.R. (Author), DOE Contractors Meeting, Small Ligands Behaving Badly: Redox Non-Innocence in Multiply Bonded 3d Metal Complexes, United States of America. (2017 - 2017).
  • Cundari, T.R. (Author), Texas A&M International, The Aldehyde Water Shift Reaction, United States of America. (2017 - 2017).
  • Cundari, T.R. (Author), ExxonMobil, Catalysis in the 21st Century: What Role Can/Will Modeling Play?, ExxonMobil, United States of America. (2017 - 2017).
  • Cundari, T.R. (Author), 251st ACS Annual Meeting, Modeling The Controlled Burning of Organometallics, United States of America. (2016 - 2016).
  • Cundari, T.R. (Author), 56th Sanibel Symposium, 95. Controlling the Redox Non-Innocence of Ligands. Implications for Catalysis, United States of America. (2016 - 2016).
  • Cundari, T.R. (Author), U. Colorado - Denver, Metal-Methyl + Dioxygen = Fire + Water? Catalysts for Selective Oxidation of Methane, United States of America. (2015 - 2015).
  • Cundari, T.R. (Author), 245th ACS Annual Meeting, Small But Not So Innocent, The Redox Non-Innocence of Multiply Bonded Ligands. Implications for Catalysis, United States of America. (2015 - 2015).
  • Cundari, T.R. (Author), Gordon Conference on Organometallic Chemistry, Ligand Design. Or, Using Computational Chemistry to Help A Blind Squirrel to Find an Acorn, Gordon Conference, Salve Regina, United States of America. (2015 - 2015).
  • Cundari, T.R. (Presenter), U of Chicago, United States of America. (2011 - 2011).
  • Cundari, T.R. (Presenter), invited talk, United States of America. (2010 - 2010).
  • Cundari, T.R. (Presenter), invited talk, United States of America. (2010 - 2010).
  • Cundari, T.R. (Presenter), PacifiChem, United States of America. (2010 - 2010).
  • Cundari, T.R. (Presenter), seminar, United States of America. (2010 - 2010).

    • Oral Presentation

  • Chukwuneneye, P. (Author & Presenter), Ganesan, A. (Author), Gharaee, M. (Author), Balogun, K. (Author), Adesope, Q. (Author), Anwar, F. (Author), Amagbor, S. (Author), Willadsen, D. (Author), Cundari, T.R. (Author), D'Souza, F. (Author), Kelber, J.A. (Author), 50th annual NOBCCHE Conference, Stability, Selectivity and NRR Activity of Magnetron Sputtered Titanium Oxynitride at Different pH Values, National Organization of Black Chemists and Chemical Engineers, New Orleans, LA, United States of America. (2023).
  • Chukwunenye, P. (Author & Presenter), Ganesan, A. (Author), Gharaee, M. (Author), Balogun, K. (Author), Adesope, Q. (Author), Amagbor, S. (Author), Golden, T.D. (Author), Cundari, T.R. (Author), D'Souza, F. (Author), Kelber, J.A. (Author), ACS 55th Meeting-in-Miniature, Dallas-Ft. Worth Local Section, Stability, Selectivity ad NRR Activity of Magnetron-Sputtered Titanium Oxynitride at Different pH Values, American Chemical Society, Tarleton State University, United States of America. (2023).
  • Chukwunenye, P. (Author & Presenter), Ganesan, A. (Author), Gharaee, M. (Author), Balogun, K. (Author), Adesope, Q. (Author), Anwar, F. (Author), Cundari, T.R. (Author), D'Souza, F. (Author), Kelber, J.A. (Author), ACS Spring Meeting 2023, Selectivity of metal oxynitrides for electrocatalytic reduction of nitrogen to ammonia vs. hydrogen evolution: a comparison of titanium, vanadium and cobalt oxynitrides at different pH values, American Chemical Society, Indianapolis, United States of America. (2023).
  • Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Anwar, F. (Author), Ganesan, A. (Author), Adesope, Q. (Author), Willadsen, D. (Author), Nemsak, S. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), Kelber, J.A. (Author), ACS Spring Meeting, N2 interactions with V in different oxidation states: Operando and in situ photoemission studies relevant to the electrocatalytic niitrogen reduction reaction, American Chemical Society, Indianapolis, United States of America. (2023).
  • Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Ganesan, A. (Author), Adesope, Q. (Author), Amagbor, S. (Author), Willadsen, D. (Author), Nemsak, S. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), D'Souza, F. (Author), Kelber, J.A. (Author), ACS 55th Meeting-in-Miniature, Dallas-Ft. Worth Local Section, Surface Changes and Stability of Vanadium Oxide Thin Film at Ambient and Electrochemical Conditions for Nitrogen Reduction: Surface Science Approach, American Chemical Society, Tarleton State University, United States of America. (2023).
  • Alhowity, S. (Author), Balogun, K. (Author), Ganesa, A. (Author), Lund, C.J. (Author), Omolere, O. (Author), Adesope, Q. (Author & Presenter), Chukwunenye, P. (Author), Amagbor, S.C. (Author), Anwar, F. (Author), Altafi, M.K. (Author), D'Souza, F. (Author), Cundari, T.R. (Author), Kelber, J.A. (Author), AVS 69th Annual Symposium, Factors governing the reactivity of transition metal carbides at solid-liquid interfaces, American Vacuum Society, Portland, OR, United States of America. (2023 - 2023).
  • Nemsak, S. (Author), Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), Kelber, J.A. (Author), 9th Annual Ambient Pressure X-ray Photoelectron Spectroscopy Workshop, The NAP-XPS study of the interaction of molecular nitrogen with vanadium oxide in the presence and absence of water vapor at room temperature, Swiss National Science Foundation, Switzerland, Switzerland. (2022).
  • Nemsak, S. (Author), Balogun, K. (Author & Presenter), Chukwunenye, P. (Author), Cundari, T.R. (Author), Bagus, P.S. (Author), Kelber, J.A. (Author), American Vacuum Society 68th International Symposium and Exhibition, Interaction of molecular nitrogen with vanadium oxide in the absence and presence of water vapor at room temperature, American Vacuum Society, Pittsburgh, PA, United States of America. (2022 - 2022).

    • Symposium

  • Cundari, T.R. (Author & Presenter), Global Inorganic Discussion Weekdays, Acid/base properties of C-H bonds. Relevance to methane activation., Canadian Institute of Chemistry, via Zoom, Canada. (2020 - 2020).
  • Cundari, T.R. (Author & Presenter), invited seminar, Methane to Methanol Catalysis - Integrated Experiment and Modeling Studies, Duquesne U., Pittsburgh, United States of America. (2015 - 2015).

Contracts, Grants, Sponsored Research

    Contract

  • Cundari, T.R. (Principal), "Catalyst Modeling," sponsored by ExxonMobil, Private, $176000 Funded. (2017 - 2019).
  • Cundari, T.R. (Co-Principal), "Modeling of Biological Systems," sponsored by Reata, Private, $330349 Funded. (2011 - 2019).
  • Cundari, T.R. (Principal), "Catalyst Modeling," sponsored by ExxonMobil, Private, Funded. (2017 - 2019).

    • Grant - Research

  • Cundari, T.R., "Hydridic Activation of Methane," sponsored by Welch Foundation, Private, $195000 Funded. (2019).
  • Cundari, T.R. (Co-Principal), D'Souza, F. (Co-Principal), Kelber, J.A. (Co-Principal), "Collaborative Research: Sustainable Ammonia Production from Nitrogen via Electrochemical and Photochemical Methods," sponsored by Welch Foundation, Private, $300000 Funded. (2023 - 2026).
  • Cundari, T.R. (Principal), Du, J. (Co-Principal), Yan, H. (Co-Principal), "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling," sponsored by National Science Foundation, Federal, $686389 Funded. (2021 - 2024).
  • Cundari, T.R., "Development of Novel Approaches to Earth-abundant Methane Catalysis," sponsored by DOE, Federal, $247254 Funded. (2021 - 2024).
  • Kelber, J.A., D'Souza, F., Cundari, T.R., "Metal Oxynitrides: Tuning Metal-N and Metal-O Interactions for Improved Electrocatalytic Properties at the Liquid/Solid Interface," sponsored by National Science Foundation, Federal, $499983 Funded. (2021 - 2024).
  • Berman, D. (Co-Principal), Ecker, M. (Co-Principal), Cundari, T.R. (Co-Principal), Kelber, J.A. (Co-Principal), "Metal Oxynitrides as Biocompatible Coatings for Medical Device Applications," sponsored by COS-CENG, University of North Texas, $10000 Funded. (2021 - 2022).
  • Cundari, T.R. (Principal), "Activation of Light Alkanes by Earth-abundant Metal-Oxo Complexes," sponsored by American Chemical Society, Private, $110000 Funded. (2016 - 2019).
  • Cundari, T.R. (Principal), "Modeling of Catalytic Processes for More Efficient Utilization of Hydrocarbon Resources," sponsored by Dept. of Energy, Federal, $362465 Funded. (2016 - 2019).
  • Cundari, T.R. (Principal), "Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds," sponsored by National Science Foundation, Federal, $361927 Funded. (2015 - 2019).
  • Cundari, T.R. (Principal), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, Federal, $400000 Funded. (2015 - 2018).
  • Cundari, T.R. (Principal), Borden, W.T. (Co-Principal), Bagus, P.S. (Co-Principal), Marshall, P. (Co-Principal), Buongiorno Nardelli, M. (Co-Principal), Slaughter, L.M. (Supporting), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, Federal, $400000 Funded. (2015 - 2018).
  • Cundari, T.R. (Principal), "Center for Enabling New Technologies Through Catalysis (CENTC)," sponsored by National Science Foundation, Federal, $434599 Funded. (2012 - 2017).
  • Cundari, T.R. (Co-Principal), ""Center for Catalytic Hydrocarbon Functionalization;"," sponsored by Energy Frontier Research Centers, PI: T. Brent Gunnoe (UVa), Federal, $1000000 Funded. (2009 - 2016).
  • Slaughter, L.M. (Principal), Wilson, A.K. (Co-Principal), Cundari, T.R. (Co-Principal), Omary, M.A. (Co-Principal), "Bonding Analysis Workshop in Marburg, Germany," sponsored by UNT Incentives for Global Research Opportunities (I-GRO), Global Discovery Program, University of North Texas, $8300 Funded. (2015 - 2015).
  • Cisneros, G.A. (Principal), Yan, H. (Co-Principal), Du, J. (Co-Principal), Andreussi, O. (Co-Principal), Cundari, T.R. (Co-Principal), "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling," sponsored by National Science Foundation, FED, Funded. (2021 - 2024).
  • D'Souza, F. (Principal), Kelber, J.A. (Principal), Cundari, T.R. (Co-Principal), "Metal Oxynitrides: Tuning Metal-N and Metal-O Interactions for Improved Electrocatalytic Properties at the Liquid/Solid Interface," sponsored by National Science Foundation, FED, Funded. (2021 - 2024).
  • Cundari, T.R. (Principal), "Fundamental Acid/Base Properties of Hydrocarbon C-H Bonds and Metal-Elements Active Sites," sponsored by National Science Foundation, FED, Funded. (2020 - 2023).
  • Cundari, T.R. (Principal), "Modeling of Catalytic Processes for More Efficient Utilization of Hydrocarbon Resources," sponsored by U.S. Department of Energy, FED, Funded. (2003 - 2022).
  • Cundari, T.R. (Principal), "Hydridic Activation of Light Alkanes," sponsored by Robert A. Welch Foundation, FOND, Funded. (2019 - 2022).
  • Cundari, T.R. (Principal), "Computational Chemistry Research for Novel Anti-Inflammatory Medicines," sponsored by Michigan State University, NFP, Funded. (2019 - 2022).
  • Cundari, T.R. (Principal), "Exploring The Fundamentals of Olefin Dimerization with Organometallic Catalysts," sponsored by Exxon Mobil, IND, Funded. (2019 - 2021).
  • Cundari, T.R. (Principal), "Activation of Light Alkanes by Earth-Abundant Metal-Oxo Catalysts," sponsored by American Chemical Society, NFP, Funded. (2017 - 2020).
  • Cundari, T.R. (Principal), "Earth-abundant Metal Catalysts for the Functionalization of Strong Carbon-Hydrogen Bonds," sponsored by National Science Foundation, FED, Funded. (2015 - 2020).
  • Wilson, A.K. (Other), Slaughter, L.M. (Principal), Cundari, T.R. (Co-Principal), "Environmental and Energy Research at the Texas Center for Advanced Scientific Computing and Modeling (CASCaM)," sponsored by U.S. Department of Energy, FED, Funded. (2008 - 2020).
  • Cundari, T.R. (Principal), "Activation of Light Alkanes by Earth-abundant Metal-Oxo Complexes," sponsored by American Chemical Society, Private, Funded. (2016 - 2019).
  • Cundari, T.R. (Principal), "Modeling of Catalytic Processes for More Efficient Utilization of Hydrocarbon Resources," sponsored by Dept. of Energy, Federal, Funded. (2016 - 2019).
  • Cundari, T.R. (Principal), "Computational Chemistry Research for Novel Anti-Inflammatory Medicines," sponsored by Reata Pharmaceuticals, IND, Funded. (2018 - 2019).
  • Cundari, T.R., "Hydridic Activation of Methane," sponsored by Welch Foundation, Private, Funded. (2019).
  • Cundari, T.R. (Principal), "Analysis of Counterion Effects in Catalysis," sponsored by Exxon Mobil, IND, Funded. (2018 - 2019).
  • Buongiorno Nardelli, M. (Co-Principal), Bagus, P.S. (Co-Principal), Cundari, T.R. (Principal), Borden, W. (Co-Principal), "MRI: Acquisition of a Computer Cluster for the Computational Chemistry Program at the University of North Texas," sponsored by National Science Foundation, FED, Funded. (2015 - 2018).
  • Cundari, T.R. (Principal), "Center for Enabling New Technologies Through Catalysis (CENTC)," sponsored by University of Washington, NFP, Funded. (2012 - 2017).
  • Cundari, T.R. (Principal), "Structure-property Relationships of Catalysts," sponsored by Exxon Mobil, IND, Funded. (2016 - 2017).
  • Cundari, T.R. (Principal), "Structure-property Relationships of Catalysts-Task 3," sponsored by Exxon Mobil, IND, Funded. (2017 - 2017).
  • Wilson, A.K. (Co-Principal), Drummond, M.L. (Co-Principal), Cundari, T.R. (Principal), "Computational Chemistry Research for Novel Anti-Inflammatory Medicines," sponsored by Reata Pharmaceuticals, IND, Funded. (2011 - 2016).
  • Cundari, T.R. (Co-Principal), ""Center for Catalytic Hydrocarbon Functionalization;"," sponsored by Energy Frontier Research Centers, PI: T. Brent Gunnoe (UVa), Federal, Funded. (2009 - 2016).
  • Wilson, A.K. (Co-Principal), Cundari, T.R. (Principal), "Computational Chemistry Research for Novel Anti-inflammatory Medicines," sponsored by Reata Pharmaceuticals, IND, Funded. (2014 - 2016).
  • Needleman, A. (Co-Principal), Wilson, A.K. (Co-Principal), Banerjee, R. (Principal), Scharf, T.W. (Co-Principal), "Institute for Science and Engineering Simulation," sponsored by Air Force Research Laboratory, FED, Funded. (2008 - 2016).

Service

University Service

  • Committee Chair, Comp Chem faculty search committee. (November 2022 - May 2023).
  • Committee Chair, College PAC Committee. (October 2022 - May 2023).
  • Committee Chair, Chemistry PAC. (September 2022 - May 2023).
  • Co-Chair, Computational Chemistry Search Committee. (December 1, 2020 - February 9, 2021).
  • Chairperson, Welch Foundation Search Committee. (August 2019 - January 2020).
  • Member, UNT Foundation Awards Committee. (September 2018 - January 2020).
  • Committee Member, UNT Regents Prof Selection Committee. (September 2018 - January 2020).
  • Committee Chair, Graduate Affairs Committee. (2003 - 2006).
  • Other (Coordinator), Chemistry Department NSF-REU Program. (2000 - 2002).
  • Other, Departmental Graduate Studies Committee. (1992 - 2002).
  • Other (Search Committee), Vice Provost for Research and the Graduate School. (1995 - 1995).
  • Search Committee. (1994 - 1995).
  • Other (Member), Faculty Research Grant Proposal Review Board. (1993 - 1995).
  • Committee Member, Faculty Evaluator for "Works in Progress" Symposium, Selection Committee. (1994 - 1994).
  • Other (Faculty Evaluator for "Works in Progress" Symposium), Selection Committee for 1994 National Undergraduate Research Conference. (1994 - 1994).
  • Other, Departmental Equipment Committee. (1991 - 1992).
  • Other, Faculty Search Committee. (1991 - 1992).

Public Service

  • Other (Lecturer), Unity in Science Day. (1996 - 1996).
  • Other (Lecturer), Unity in Science Day, Memphis City Schools. (1996 - 1996).

Professional Service

  • Committee Member, ACS Awards Committee. Denton, Texas. (March 2019 - January 2020).
  • Other (Invited Seminar), "Fun With Metals in Chemistry, Biology and Material Science;" Emory University. (2010 - 2010).
  • Other (Invited Seminar), "Fun With Metals in Chemistry, Biology and Material Science;" Texas Christian University. (2010 - 2010).
  • Other (Invited Seminar), "Fun With Metals in Chemistry, Biology and Material Science;" Texas Lutheran University. (2010 - 2010).
  • Other (Invited Seminar), "Fun With Metals in Chemistry, Biology and Material Science;" University of Texas - Arlington. (2010 - 2010).
  • Other (Invited Seminar), "Modeling of Transition Metal Chemistry in Catalysis and Material Science;" Eastman Chemical. Longview, TX. (2010 - 2010).
  • Other (Invited Seminar), "Fun With Metals in Chemistry, Biology and Material Science;" Exxon R&D. Baytown, TX. (2009 - 2009).
  • Other (Invited Seminar), "Pd-Catalyzed Amination;" Southwest Theoretical Chemistry Association Meeting. Houston, (2009 - 2009).
  • Other (Invited Seminar), "Rational Design of Organometallic Catalysts;" Gordon Conference on Organometallic Chemistry, Salve Regina U.. Newport, R. I.. (2009 - 2009).
  • Other (External Assessor), Sevice Committee. (2009 - 2009).
  • Committee Member, Search Committee. (2003 - 2004).
  • Other (Symposium co-organizer), "Spin Forbidden and Open-Shell Processes;" 226th ACS National Meeting. New York, NY. (2003 - 2003).
  • Other (Organizing Committee), 8th Electronic Computational Chemistry Conference. (2002 - 2002).
  • Other (Symposium organizer), "Computational Organometallic Chemistry;" 222nd ACS National Meeting. Chicago, IL. (2001 - 2001).
  • Other (Symposium organizer), Effective Core Potential Methods in Hartree-Fock and Density Functional Theory;" 220th ACS National Meeting. San Francisco, (2000 - 2000).
  • Other (Co-Organizer), 28th Southeast Theoretical Chemistry Association meeting. (1999 - 1999).
  • Session Chair, Symposium on Advances in Computational Inorganic Chemistry. Orlando, FL. (1996 - 1996).
  • Session Chair, Symposium on Advances in Computational Inorganic Chemistry, 212th ACS National Meeting. Orlando, FL. (1996 - 1996).
  • Member, Departmental Graduate Studies Committee. (1993 - 1995).
  • Member, Faculty Research Grant Proposal Review Board, University of Memphis. (1993 - 1995).
  • Committee Chair, Awards Committee, Memphis Section of the American Chemical Society. (1994 - 1994).
  • Chairperson, wards Committee. (1994 - 1994).
  • Member, Departmental Equipment Committee. (1991 - 1992).
  • Member, Faculty Search Committee, Analytical Chemistry. (1991 - 1992).

Consulting

  • For Profit Organization, ExxonMobil Chemical, Baytown & Spring, Texas, United States of America. (December 2018 - December 2018).