| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 637 | 2021 |
| Metal–Ligand Cooperativity via Exchange Coupling Promotes Iron- Catalyzed Electrochemical CO2 Reduction at Low Overpotentials JS Derrick, M Loipersberger, R Chatterjee, DA Iovan, PT Smith, ... Journal of the American Chemical Society 142 (48), 20489-20501, 2020 | 82 | 2020 |
| From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis Y Mao, M Loipersberger, PR Horn, A Das, O Demerdash, DS Levine, ... Annual review of physical chemistry 72, 641-666, 2021 | 63 | 2021 |
| Development of an advanced force field for water using variational energy decomposition analysis AK Das, L Urban, I Leven, M Loipersberger, A Aldossary, M Head-Gordon, ... Journal of chemical theory and computation 15 (9), 5001-5013, 2019 | 57 | 2019 |
| Mechanistic Insights into Co and Fe Quaterpyridine-Based CO2 Reduction Catalysts: Metal–Ligand Orbital Interaction as the Key Driving Force for Distinct Pathways M Loipersberger, DGA Cabral, DBK Chu, M Head-Gordon Journal of the American Chemical Society 143 (2), 744-763, 2021 | 53 | 2021 |
| Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO2 Reduction Catalyzed by Iron Porphyrins JS Derrick, M Loipersberger, SK Nistanaki, AV Rothweiler, ... Journal of the American Chemical Society 144 (26), 11656-11663, 2022 | 52 | 2022 |
| Regularized second-order Møller–Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry for the same … J Shee, M Loipersberger, A Rettig, J Lee, M Head-Gordon The journal of physical chemistry letters 12 (50), 12084-12097, 2021 | 46 | 2021 |
| Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition J Shee, M Loipersberger, D Hait, J Lee, M Head-Gordon The Journal of Chemical Physics 154 (19), 2021 | 46 | 2021 |
| Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO 2 reduction catalysts Y Mao, M Loipersberger, KJ Kron, JS Derrick, CJ Chang, SM Sharada, ... Chemical science 12 (4), 1398-1414, 2021 | 45 | 2021 |
| Controlled single-electron transfer via metal–ligand cooperativity drives divergent nickel-electrocatalyzed radical pathways A Wuttig, JS Derrick, M Loipersberger, A Snider, M Head-Gordon, ... Journal of the American Chemical Society 143 (18), 6990-7001, 2021 | 28 | 2021 |
| Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton Transfer M Loipersberger, DZ Zee, JA Panetier, CJ Chang, JR Long, ... Inorganic chemistry 59 (12), 8146-8160, 2020 | 26 | 2020 |
| Variational forward–backward charge transfer analysis based on absolutely localized molecular orbitals: Energetics and molecular properties M Loipersberger, Y Mao, M Head-Gordon Journal of chemical theory and computation 16 (2), 1073-1089, 2020 | 25 | 2020 |
| Two new methods to generate internal coordinates for molecular wave packet dynamics in reduced dimensions JPP Zauleck, S Thallmair, M Loipersberger, R de Vivie-Riedle Journal of Chemical Theory and Computation 12 (12), 5698-5708, 2016 | 19 | 2016 |
| Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals Y Mao, DS Levine, M Loipersberger, PR Horn, M Head-Gordon Physical Chemistry Chemical Physics 22 (23), 12867-12885, 2020 | 18 | 2020 |
| Exploring the limits of second-and third-order Møller–Plesset perturbation theories for noncovalent interactions: Revisiting MP2. 5 and assessing the importance of … M Loipersberger, LW Bertels, J Lee, M Head-Gordon Journal of chemical theory and computation 17 (9), 5582-5599, 2021 | 16 | 2021 |
| Exchange Coupling Determines Metal-Dependent Efficiency for Iron- and Cobalt-Catalyzed Photochemical CO2 Reduction P De La Torre, JS Derrick, A Snider, PT Smith, M Loipersberger, ... ACS Catalysis 12 (14), 8484-8493, 2022 | 15 | 2022 |
| Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and … M Loipersberger, J Lee, Y Mao, AK Das, K Ikeda, J Thirman, ... The Journal of Physical Chemistry A 123 (44), 9621-9633, 2019 | 13 | 2019 |
| Deciphering Distinct Overpotential-Dependent Pathways for Electrochemical CO2 Reduction Catalyzed by an Iron–Terpyridine Complex M Loipersberger, JS Derrick, CJ Chang, M Head-Gordon Inorganic chemistry 61 (18), 6919-6933, 2022 | 11 | 2022 |
| Revisiting the Bonding Model for Gold (I) Species: The Importance of Pauli Repulsion Revealed in a Gold (I)‐Cyclobutadiene Complex ZR Wong, TK Schramm, M Loipersberger, M Head‐Gordon, FD Toste Angewandte Chemie 134 (22), e202202019, 2022 | 8 | 2022 |
| Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory CL Cortes, M Loipersberger, RM Parrish, S Morley-Short, W Pol, S Sim, ... PRX Quantum 5 (1), 010336, 2024 | 5 | 2024 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
