Thomas R. Cundari

Previous Scheduled Teaching

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

• 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

Contracts, Grants and 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).