Dr. Oliviero Andreussi
University of North Texas
Physics
(940) 369-5316
Email:

Education

PhD, Scuola Normale Superiore of Pisa, 2008.
Major: Chemical Physics
Dissertation Title: Water at Interfaces
Laurea, University of Pisa, 2003.
Major: Chemistry
Degree Specialization: Chemical Physics
Dissertation Title: Radiative and non-radiative decay rates of molecular excited states close to metal nanoparticles
MS, Scuola Normale Superiore of Pisa, 2003.
Major: Chemistry
Dissertation Title: Radiative and non-radiative decay rates close to complex metal aggregates

Professional Memberships

Member, American Physical Society. (March 11, 2020 – Present).

Materials Research Society. (March 1, 2019 – Present).

American Chemical Society. (March 1, 2018 – Present).

Teaching

Teaching Experience

University of North Texas
CHEM 6940, Individual Research, 1 course.
CHEM 6950, Doctoral Dissertation, 1 course.
PHYS 1710, Mechanics, 20 courses.
PHYS 3510, Physics, Computation and Software Applications, 2 courses.
PHYS 3910, Intermediate Computational Modeling of Physical Systems, 1 course.
PHYS 4950, Senior Thesis, 2 courses.
PHYS 4955, Senior Thesis Capstone, 2 courses.
PHYS 5910, Special Problems, 5 courses.
PHYS 6110, Statistical Mechanics I, 1 course.
PHYS 6940, Individual Research, 9 courses.
PHYS 6950, Doctoral Dissertation, 6 courses.

Directed Student Learning

Dissertation Defense Committee Chair,"Ongoing Developments in Continuum Solvation Models," Physics. (December 2021).

Research

Published Intellectual Contributions

Book Chapter
Andreussi, O., Nattino, F., Hormann, N. (2021). Continuum Embedding Models for Electrolyte Solutions in First-Principles Simulations of Electrochemistry. Atomic-Scale Modelling of Electrochemical Systems. Wiley. https://www.wiley.com/en-us/Atomic+Scale+Modelling+of+Electrochemical+Systems-p-9781119605614
La Penna, G., Andreussi, O. (2018). When water plays an active role in electronic structure. Insights from first-principles molecular dynamics simulations of biological systems.. Other. Springer book on "Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes". (2nd Edition), . Springer. https://www.springer.com/us/book/9783319958422
Editorial
Frediani, L., Andreussi, O., Kulick, H. J. (2018). Coding Solvation: Challenges and Opportunities. International Journal of Quantum Chemistry. (119), e25839. Wiley. https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25839
Journal Article
Karmodak,, Bursi, L., Andreussi, O. (2021). Oxygen Evolution and Reduction on Two-Dimensional Transition Metal Dichalcogenides. The Journal of Physical Chemistry Letters. 13(1), 58. https://doi.org/10.1021/acs.jpclett.1c03431
Karmodak, N., Andreussi, O. (2021). Oxygen Evolution on MoS2 Edges: Activation through Surface Oxidation. The Journal of Physical Chemistry C. 125, 10397. https://doi.org/10.1021/acs.jpcc.1c02210
Bononi, F. C., Chen, Z., Rocca, D., Andreussi, O., Hullar, T., Anastasio, C., Donadio, D. (2020). Bathochromic Shift in the UV−Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. Journal of Physical Chemistry A. 124(44), 9288. https://dx.doi.org/10.1021/acs.jpca.0c07038
Hullar, T., Bononi, F. C., Chen, Z., Magadia, D., Palmer, O., Tran, T., Rocca, D., Andreussi, O., Donadio, D., Anastasio, C. (2020). Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution. Environmental Science: Processes and Impacts. 22, 1666. https://doi.org/10.1039/D0EM00242A
Karmodak, N., Andreussi, O. (2020). Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction. 5, 885. https://dx.doi.org/10.1021/acsenergylett.9b02689
Rojas, M. I., Andreussi, O., Gomez, C. G., Avalle, L. B. (2020). Kinetics and Mechanism of the Hydrogen Peroxide Reduction Reaction on a Graphite Carbon Nitride Sensor. Journal of Physical Chemistry C. 124(1), 336. https://doi.org/10.1021/acs.jpcc.9b07315
Nattino, F., Dupont, C., Marzari, N., Andreussi, O. (2019). Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations. Journal of Chemical Theory and Computation. 15(11), 6313. https://dx.doi.org/10.1021/acs.jctc.9b00552
Hörmann, N., Guo, Z., Ambrosio, F., Andreussi, O., Pasquarello, A., Marzari, N. (2019). Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water. npj Computational Materials. 5, 100. https://doi.org/10.1038/s41524-019-0238-4
Truscott, M., Andreussi, O. (2019). Field-Aware Interfaces in Continuum Solvation. Journal of Physical Chemistry B. 123, 3513. https://dx.doi.org/10.1021/acs.jpcb.9b01363
Katayama, Y., Nattino, F., Giordano, L., Hwang, J., Rao, R. R., Andreussi, O., Marzari, N., Shao-Horn, Y. (2019). An in situ surface-enhanced infrared absorption spectroscopy study of electrochemical CO2 reduction on coinage metals: Selectivity dependent on surface C-bound and O-bound reaction intermediates. Journal of Physical Chemistry C. 123(10), 5951. American Chemical Society. https://dx.doi.org/10.1021/acs.jpcc.8b09598
Hormann, N., Andreussi, O., Marzari, N. (2019). Grand potential calculations of electrochemical interfaces in implicit solvation model. The Journal of Chemical Physics. 150, 041730. American Institute of Physics. https://doi.org/10.1063/1.5054580
Andreussi, O., Hormann, N., Nattino, F., Fisicaro, G., Goedecker, S., Marzari, N. (2019). Solvent-aware interfaces in continuum solvation. Journal of Chemical Theory and Computation. 15(3), 1996. American Chemical Society. https://dx.doi.org/10.1021/acs.jctc.8b01174
Nattino, F., Truscott, M., Marzari, N., Andreussi, O. (2018). Continuum Models of the Electrochemical Diffuse Layer in Electronic-Structure Calculations. The Journal of Chemical Physics. 150, 041722. American Institute of Physics. https://aip.scitation.org/doi/10.1063/1.5054588
Andreussi, O., Fisicaro, G. (2018). Continuum Embeddings in Condensed-Matter Simulations. International Journal of Quantum Chemistry. (119), e25725. Wiley. https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25725
Huang, J., Hormann, N., Oveisi, E., Loiudice, A., De Gregorio, G., Andreussi, O., Marzari, N., Buonsanti, R. (2018). Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction. Nature Communications. (9), 3117. Springer. https://www.nature.com/articles/s41467-018-05544-3
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M. B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., Colonna, N., Carnimeo, I., Dal Corso, A.,, de Gironcoli, S.,, Delugas, P., DiStasio, R. A., Jr.,, Ferretti, A., Floris, A., Fratesi, G., Fugallo, G., Gebauer, R., Gerstmann, U., Giustino, F., Gorni, T., Jia, J., Kawamura, M., Ko, H., Kokalj, A., Kucukbenli, E., Lazzeri, M., Marsili, M., Marzari, N., Mauri, F., Nguyen, N. L., Nguyen, H., Otero-de-la-Roza, A., Paulatto, L., Ponce, S., Rocca, D., Sabatini, R., Santra, B., Schlipf, M., Seitsonen, A. P., Smogunov, A., Timrov, I., Thonhauser, T., Umari, P., Vast, N., Wu, X., Baroni, S. (2017). Advanced capabilities for materials modelling with QUANTUM ESPRESSO. Other. 29(46), .
Andreussi, O., Prandi, I. G., Campetella, M., Prampolini, G., Mennucci, B. (2017). Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?. Journal of Chemical Theory and Computation. 13(10), 4636-4648.
Genova, A., Ceresoli, D., Krishtal, A., Andreussi, O., DiStasio, Robert A., Jr.,, Pavanello, M. (2017). eQE: An open-source density functional embedding theory code for the condensed phase. International Journal of Quantum Chemistry. 117(16), .
Fisicaro, G., Genovese, L., Andreussi, O., Mandal, S., Nair, N. N., Marzari, N., Goedecker, S. (2017). Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of Chemical Theory and Computation. 13(8), 3829-3845.
Fisicaro, G., Genovese, L., Andreussi, O., Marzari, N., Goedecker, S. (2016). A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments. Journal of Chemical Physics. 144(1), 014103. http://arxiv.org/abs/1509.00680 http://dx.doi.org/10.1063/1.4939125
Sementa, L., Andreussi, O., Goddard, William A., III,, Fortunelli, A. (2016). Catalytic activity of Pt-38 in the oxygen reduction reaction from first-principles simulations. Other. 6(18), 6901-6909.
Prandi, I. G., Viani, L., Andreussi, O., Mennucci, B. (2016). Combining Classical Molecular Dynamics and Quantum Mechanical Methods for the Description of Electronic Excitations: The Case of Carotenoids. Journal of Computational Chemistry. 37(11), 981-991.
Montemore, M. M., Andreussi, O., Medlin, J. W. (2016). Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111). Journal of Chemical Physics. 145(7), .
Andreussi, O., Knecht, S., Marian, C. M., Kongsted, J., Mennucci, B. (2015). Carotenoids and Light-Harvesting: From DFT/MRCI to the Tamm-Dancoff Approximation. Journal of Chemical Theory and Computation. 11(2), 655-666.
Andreussi, O., Caprasecca, S., Cupellini, L., Guarnetti-Prandi, I., Guido, C. A., Jurinovich, S., Viani, L., Mennucci, B. (2015). Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles. Journal of Physical Chemistry A. 119(21), 5197-5206.
Timrov, I., Andreussi, O., Biancardi, A., Marzari, N., Baroni, S. (2015). Self-consistent continuum solvation for optical absorption of complex molecular systems in solution. Journal of Chemical Physics. 142(3), .
Fortunelli, A., Goddard, W. A., Sha, Y., Yu, T. H., Sementa, L., Barcaro, G., Andreussi, O. (2014). Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant. Other. 53(26), 6669-6672.
Andreussi, O., Marzari, N. (2014). Electrostatics of solvated systems in periodic boundary conditions. Physical Review B. 90(24), .
Dupont, C., Andreussi, O., Marzari, N. (2013). Self-consistent continuum solvation (SCCS): the case of charged systems.. The Journal of Chemical Physics. 139(21), 214110. http://www.ncbi.nlm.nih.gov/pubmed/24320367
La Penna, Giovanni,, Hureau, C., Andreussi, O., Faller, P. (2013). Identifying, By First-Principles Simulations, Cu[Amyloid-beta] Species Making Fenton-Type Reactions in Alzheimer's Disease. Journal of Physical Chemistry B. 117(51), 16455-16467.
Andreussi, O., Biancardi, A., Corni, S., Mennucci, B. (2013). Plasmon-Controlled Light-Harvesting: Design Rules for Biohybrid Devices via Multiscale Modeling. Nano Letters. 13(9), 4475-4484.
Andreussi, O., Dabo, I., Marzari, N. (2012). Revised self-consistent continuum solvation in electronic-structure calculations. Journal of Chemical Physics. 136(6), .
Andreussi, O., Marzari, N. (2012). Transport properties of room-temperature ionic liquids from classical molecular dynamics.. The Journal of Chemical Physics. 137(4), 044508. http://www.ncbi.nlm.nih.gov/pubmed/22852632
Ong, S. P., Andreussi, O., Wu, Y., Marzari, N., Ceder, G. (2011). Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations. Chemistry of Materials. 23(11), 2979-2986.
Delle Site, Luigi,, Ghiringhelli, L. M., Andreussi, O., Donadio, D., Parrinello, M. (2007). The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111). Other. 19(24), .
Andreussi, O., Donadio, D., Parrinello, M., Zewail, A. H. (2006). Non-equilibrium dynamics and structure of interfacial ice. Chemical Physics Letters. 426(1-3), 115-119.
Caricato, M., Andreussi, O., Corni, S. (2006). Semiempirical (ZINDO-PCM) approach to predict the radiative and nonradiative decay rates of a molecule close to metal particles. Journal of Physical Chemistry B. 110(33), 16652-16659.
Andreussi, O., Corni, S., Mennucci, B., Tomasi, J. (2004). Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape.. The Journal of Chemical Physics. 121(20), 10190--202. http://www.ncbi.nlm.nih.gov/pubmed/15549894

Presentations Given

Invited Talk

Andreussi, O. (Author & Presenter), Materials Science Research Lectures, Computational Screening of Two-Dimensional Materials for Electro-Catalysis, Caltech, Virtual, United States of America. (20212021).

Andreussi, O. (Author & Presenter), Texas Section of APS Fall Meeting, Multiscale Screening of Two-Dimensional Materials for Electro-Catalysis, Texas Section of American Physical Society, Arlington, United States of America. (20202020).

Andreussi, O. (Author & Presenter), ACS Fall Meeting, Screening catalytic activity and stability of materials with continuum solvation models, American Chemical Society, San Francisco, United States of America. (20202020).

Andreussi, O. (Author & Presenter), LLNL Seminar Series on Theoretical Electrochemistry and Corrosion Science, Multiscale Simulations of Electrified Interfaces, Lawrence Livermore National Laboratory, virtual, United States of America. (20202020).

Andreussi, O. (Author & Presenter), Materials Science and Engineering Colloquium, First-principles and multiscale simulations of electrified interfaces: screening of two-dimensional materials for catalytic applications, UT Dallas, virtual, United States of America. (20202020).

Andreussi, O. (Author & Presenter), Physics Colloquium, First-principles and Multiscale Simulations of Electrified Interfaces, Texas A&M Commerce, Commerce TX, United States of America. (20202020).

Andreussi, O. (Author & Presenter), Physics Colloquium, First-principles and Multiscale Simulations of Electrified Interfaces, University of Texas Arlington, Arlington, United States of America. (20202020).

Andreussi, O. (Author & Presenter), CPMD Meeting 2019, Continuum Approaches in Electrochemistry, CECAM, Lausanne, Switzerland. (20192019).

Andreussi, O. (Author & Presenter), MAFELAP 2019, Recent Advances in Smooth-Interface Continuum Solvation, United Kingdom. (20192019).

Andreussi, O. (Author & Presenter), MRS Spring Meeting, Simulating Electrochemical Systems from First Principles, Materials Research Society, Phoenix, United States of America. (20192019).

Andreussi, O. (Author & Presenter), ACS Spring Meeting, Continuum Embedding Methods for Electrolytes Solutions in Condensed-Matter Simulations, American Chemical Society, Orlando, United States of America. (20192019).

Lecture

Andreussi, O. (Author & Presenter), Dabo, I. (Author), MRS Spring Meeting, Simulating Electrochemical Systems from First Principles, Materials Research Society, Phoenix, United States of America. (20192019).

Lectures and Tutorials

Andreussi, O. (Author & Presenter), Quantum ESPRESSO Workshop, Quantum Chemistry in Continuum Environments, Pennsylvania State University, State College, PA, United States of America. (20182018).

Oral Presentation

Bononi, F. (Author & Presenter), Andreussi, O. (Author), ACS Fall Meeting, A first-principles high-throughput approach toward gas hydrates inhibition and promotion, American Chemical Society, Virtual, United States of America. (20212021).

Karmodak, N. (Author & Presenter), Andreussi, O. (Author), ACS Fall Meeting, Catalytic Activity and Stability of 2D Materials for Hydrogen Evolution Reaction, American Chemical Society, San Francisco (virtual), United States of America. (20202020).

Truscott, M. A. (Author & Presenter), Andreussi, O. (Author), ACS Fall Meeting, Field Aware Interfaces in Continuum Solvation, American Chemical Society, San Francisco (virtual), United States of America. (20202020).

Karmodak, N. (Author & Presenter), Andreussi, O. (Author), ACS Fall Meeting, Modeling Stability and Catalytic Activity of MoS2 Edges for the Oxygen Evolution Reaction, American Chemical Society, San Francisco (virtual), United States of America. (20202020).

Andreussi, O. (Author & Presenter), ACS Spring Meeting, Continuum and Hybrid Approaches to Model Catalysis on Wet Electrified Interfaces, American Chemical Society, virtual, United States of America. (20202020).

Karmodak, N. (Author & Presenter), Karmodak, N. (Author), APS Spring Meeting, Activating 2D materials for hydrogen evolution reaction (HER) by electron doping, American Physics Society, virtual, United States of America. (20202020).

Andreussi, O. (Author & Presenter), APS Spring Meeting, Continuum Models to Handle Electrolyte Solution Effects in First-Principles Simulations of Materials, American Physics Society, virtual, United States of America. (20202020).

Andreussi, O. (Author & Presenter), UNT Hackathon 2019, UNT Hackathon: Summary and Perspectives, ORAU and UNT, Denton, United States of America. (20192019).

Andreussi, O. (Author & Presenter), Seminars of the THEOS MARVEL Research Group at EPFL, Advances in Continuum Embedding for Electrochemistry, EPFL, Lausanne, Switzerland. (20192019).

Andreussi, O. (Author & Presenter), Seminars of the National Research Council, Modena, Continuum Models for Electrochemistry, Nanoscience Institute, Modena, Italy. (20192019).

Andreussi, O. (Author & Presenter), Seminars of the Chemistry Department of the University of Pisa, Continuum Models for Electrochemistry, Pisa, Italy. (20192019).

Andreussi, O. (Author & Presenter), NT OK Chemistry Theory Meeting, Continuum Models: Beyond Solvation of Simple Molecules, United States of America. (20192019).

Andreussi, O. (Coordinator/Organizer), UNT Hackathon, UNT Hackathon: Summary and Perspectives, UNT and ORAU, Denton, TX, United States of America. (20182018).

Andreussi, O. (Author & Presenter), 255th ACS National Meeting & Exposition, Continuum approaches in electrochemistry: methods, and applications of ENVIRON, American Chemical Society, New Orleans, United States of America. (20182018).

Poster

Medrano, G. (Author & Presenter), Andreussi, O. (Author), ACS Fall Meeting, Extending the capabilities of continuum embeddings in first-principles simulations: effects of electrochemical environments on 1D systems, American Chemical Society, San Francisco (virtual), United States of America. (20202020).

Medrano, C. (Author & Presenter), Karmodak, N. (Author), Andreussi, O. (Author), ACS Fall Meeting, Multiscale Approached for NMR spectroscopy of Solvated Interfaces, American Chemical Society, San Francisco (virtual), United States of America. (20202020).

Webinar

Andreussi, O. (Author & Presenter), 2DCC Webinars, Multiscale Models inComputational Electrocatalysis: Stability and Activity of Two-Dimensional Materials, Penn State, Virtual, United States of America. (20212021).

Contracts, Grants and Sponsored Research

Grant - Research
Andreussi, O., "CAREER: Multiscale and Machine Learning Approaches for Electrified Interfaces," Sponsored by NSF, Federal, $600000 Funded. (May 1, 2020April 30, 2025).
Andreussi, O. (Principal), Pavanello, M. (Co-Principal), "Collaborative Research: Elements: Flexible & Open-Source Models for Materials and Devices," Sponsored by NSF CSSI, Federal, $492078 Funded. (November 1, 2019October 31, 2022).
Andreussi, O., "Gas Hydrates Inhibition and Promotion: a First-principles High-throughput Approach," Sponsored by ACS Petroleum Research Fund, Private, $110000 Funded. (September 1, 2020August 31, 2022).
Andreussi, O., "Modeling solvation-driven rare-events: from drug design to protein folding," Sponsored by Welch Foundation, Private, $195000 Funded. (May 1, 2019April 30, 2022).
Mukherjee, S. (Principal), Andreussi, O. (Co-Principal), "Integrated Experimental and Computational Approach for Design and Synthesis of High- Performance Metallic Glass Electrocatalysts for Energy Conversion and Storage Technologies," Sponsored by UNT COS/CENG, University of North Texas, $10000 Funded. (June 16, 2021March 22, 2022).
Andreussi, O. (Principal), Cisneros, G. (Co-Principal), "Multiscale Approaches for Solvation in Room Temperature Ionic Liquids," Sponsored by College of Science, University of North Texas, $9000 Funded. (July 2019December 2019).
Andreussi, O. (Principal), Buongiorno Nardelli, M. (Co-Principal), "Materials in Paintings: a Computational Science Perspective," Sponsored by College of Science, University of North Texas, $5000 Funded. (July 2018December 2018).
Grant - Service
Andreussi, O. (Principal), Pavanello, M. (Co-Principal), "Environ and eQE: Modelling Complex Environments in Quantum Espresso," Sponsored by Psi-k, International, $3600 Funded. (January 1, 2021November 1, 2021).
Andreussi, O., "Embedding Hackathon," Sponsored by Oak Ridge Associated Universities, Private, $4000 Funded. (May 2019September 2019).
Andreussi, O. (Principal), "UNT Hackathon," Sponsored by Oak Ridge Associated Universities, Federal, $4000 Funded. (August 2018August 2018).
Sponsored Research
Andreussi, O., "Engineering of 2D materials for electro-catalysis," Sponsored by Oak Ridge National Lab, Center for Nanophase Materials Sciences, Federal, Funded. (February 2021January 2022).
Andreussi, O., "Modeling of exfoliation of 2D materials in electrochemical environments," Sponsored by Oak Ridge National Lab, Center for Nanophase Materials Sciences, Federal, Funded. (February 2021January 2022).
Andreussi, O., "Modeling of exfoliation of 2D materials in electrochemical environments," Sponsored by Oak Ridge National Lab, Center for Nanophase Materials Sciences, Federal, Funded. (February 2020January 2021).
Andreussi, O., "Modeling of exfoliation of 2D materials in electrochemical environments," Sponsored by Oak Ridge National Lab, Center for Nanophase Materials Sciences, Federal, Funded. (February 2019January 2020).

Service

University Service

Committee Member, Search Committee Energy and Photonics. (November 1, 2021 – Present).

Member, Graduate Committee. (August 1, 2021 – Present).

Committee Member, Computational Certificate Initiative. (July 1, 2020September 1, 2021).

Committee Member, Undergraduate Committee. (August 2018August 2021).

Committee Member, Research Roadmap. (February 1, 2021April 30, 2021).

Committee Member, Search Committee Computational Chemistry. (November 2020April 2021).

Committee Member, Search Committee for Tenure-Track Faculty Hire. (October 2019April 2020).

Professional Service

Member, Brookhaven National Lab Proposal Review Panel, Brookhaven, New York. (February 1, 2021 – Present).

Reviewer, Journal Article, Computational Materials Science. (December 15, 2021February 4, 2022).

Reviewer, Journal Article, Journal of Chemical Theory and Computation. (December 26, 2021January 20, 2022).

Reviewer, Journal Article, Computational Physics Communications. (December 1, 2021January 20, 2022).

Reviewer, Journal Article, Physical Review Materials. (December 20, 2021January 18, 2022).

Reviewer, Journal Article, The Journal of Physical Chemistry Letters. (January 12, 2022January 12, 2022).

Member, NSF CCI Prelim Panel, Virtual. (November 4, 2021November 5, 2021).

Workshop Organizer, Quantum MultiScale School 2021, Pilot Point, Texas. (January 1, 2021November 1, 2021).

Reviewer, Journal Article, Journal of Chemical Theory and Computation. (September 11, 2021October 5, 2021).

Reviewer, Journal Article, Journal of Chemical Theory and Computation. (September 9, 2021September 30, 2021).

Reviewer, Ad Hoc Reviewer, NSF CHE. (September 29, 2021).

Workshop Organizer, San Diego Hackathon, San Diego, California. (May 1, 2021September 1, 2021).

Reviewer, Journal Article, Journal of Chemical Physics. (May 15, 2021June 30, 2021).

Reviewer, Ad Hoc Reviewer, ACS PRF. (March 15, 2021January 1, 2021).

Reviewer, Journal Article, Physical Review Letters. (January 1, 2021February 11, 2021).

Member, NSF CTMC ML Panel, Vritual. (February 2, 2021February 3, 2021).

Reviewer, Journal Article, Physical Review B. (February 1, 2021).

Member, NSF CMMT CDS&E Panel, Virtual. (January 25, 2021January 26, 2021).

Reviewer, Journal Article, Physical Review Letters. (December 21, 2020January 6, 2021).

Reviewer, Journal Article, The Journal of Chemical Physics. (December 24, 2020December 28, 2020).

Reviewer, Journal Article, Physical Review Letters. (November 6, 2020December 4, 2020).

Reviewer, Journal Article, Physical Review Letters. (October 29, 2020November 18, 2020).

Reviewer, Grant Proposal, NSF CHE CTMC. (October 15, 2020November 14, 2020).

Reviewer, Journal Article, The Journal of Chemical Physics. (October 3, 2020October 19, 2020).

Reviewer, Journal Article, Physical Review Letters. (August 26, 2020September 14, 2020).

Reviewer, Grant Proposal, NSF DMR. (August 10, 2020September 9, 2020).

Reviewer, Journal Article, The Journal of Chemical Physics. (August 26, 2020September 8, 2020).

Reviewer, Journal Article, The Journal of Chemical Physics. (July 31, 2020August 19, 2020).

Reviewer, Journal Article, The Journal of Chemical Physics. (July 11, 2020July 27, 2020).

Reviewer, Grant Proposal, NSF DMR. (May 19, 2020June 18, 2020).

Reviewer, Journal Article, Physical Review Letters. (April 15, 2020May 16, 2020).

Reviewer, Grant Proposal, ACS PRF. (January 1, 2020February 10, 2020).

Reviewer, Journal Article, NPJ Computational Materials. (October 28, 2019November 11, 2019).

Reviewer, Journal Article, Journal of Chemical Theory and Computation. (October 25, 2019November 6, 2019).

Reviewer, Journal Article, The Journal of Chemical Physics. (October 14, 2019October 31, 2019).

Reviewer, Journal Article, Physical Review Letters. (September 15, 2019October 4, 2019).

Workshop Organizer, UNT Hackathon, Denton, Texas. (March 1, 2019August 31, 2019).

Reviewer, Grant Proposal, Deutsche Forschungsgemeinschaft German Research Foundation. (June 19, 2019July 19, 2019).

Reviewer, Journal Article, Physical Review Materials. (June 1, 2019July 1, 2019).

Reviewer, Grant Proposal, IGSSE Technische Universitat Munich. (May 10, 2019June 21, 2019).

Reviewer, Journal Article, The Journal of Chemical Physics. (May 1, 2019May 17, 2019).

Reviewer, Journal Article, MRS Advances. (May 1, 2019May 16, 2019).

Reviewer, Journal Article, Journal of Physical Chemistry Letters. (April 22, 2019May 1, 2019).

Session Chair, MRS Spring Meeting. (April 25, 2019April 25, 2019).

Workshop Organizer, MRS Spring Meeting, Phoenix, Arizona. (January 15, 2019April 22, 2019).

Session Chair, ACS Spring Meeting. (April 3, 2019April 3, 2019).

Reviewer, Journal Article, Physical Review E. (March 1, 2019April 1, 2019).

Reviewer, Grant Proposal, DOE Nuclear Energy SBIR Program. (January 16, 2019April 1, 2019).

Reviewer, Journal Article, Physical Review Applied. (December 17, 2018January 18, 2019).

Reviewer, Journal Article, Computational and Theoretical Chemistry. (December 1, 2018December 31, 2018).

Reviewer, Ad Hoc Reviewer, University of Padova. (November 1, 2018December 13, 2018).

Reviewer, Journal Article, Journal of Chemical Physics. (November 5, 2018November 21, 2018).

Reviewer, Journal Article, Journal of Chemical Physics. (September 2018October 2018).

Reviewer, Journal Article, Physical Review of Materials. (September 2018October 2018).

Editor, Guest Editor, International Journal of Quantum Chemistry. (January 2018October 2018).

Workshop Organizer, UNT Hackathon, Denton, Texas. (August 13, 2018August 17, 2018).

Reviewer, Grant Proposal, Deutsche Forschungsgemeinschaft German Research Foundation. (February 15, 2018March 31, 2018).

Reviewer, Journal Article, Theoretical Chemistry Accounts. (February 11, 2018March 12, 2018).