| 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 | 675 | 2021 |
| Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis J Thirman, E Engelage, SM Huber, M Head-Gordon Physical Chemistry Chemical Physics 20 (2), 905-915, 2018 | 163 | 2018 |
| An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals J Thirman, M Head-Gordon The Journal of Chemical Physics 143 (8), 084124, 2015 | 67 | 2015 |
| Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion− π Interactions J Thirman, M Head-Gordon The Journal of Physical Chemistry A 121 (3), 717-728, 2017 | 48 | 2017 |
| Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis W Jiang, J Thirman, S Jo, B Roux The Journal of Physical Chemistry B 122 (41), 9435-9442, 2018 | 41 | 2018 |
| Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions J Thirman, M Head-Gordon The Journal of Physical Chemistry Letters 5 (8), 1380-1385, 2014 | 30 | 2014 |
| 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 |
| Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids Y Yu, RM Venable, J Thirman, P Chatterjee, A Kumar, RW Pastor, B Roux, ... Journal of Chemical Theory and Computation 19 (9), 2590-2605, 2023 | 12 | 2023 |
| Understanding Non-Covalent Interactions: Correlated Energy Decomposition Analysis and Applications to Halogen Bonding JF Gonthier, J Thirman, M Head-Gordon CHIMIA International Journal for Chemistry 72 (4), 193-198, 2018 | 8 | 2018 |
| Elusive Intermediate State Key in the Conversion of ATP Hydrolysis into Useful Work Driving the Ca2+ Pump SERCA J Thirman, H Rui, B Roux The Journal of Physical Chemistry B 125 (11), 2921-2928, 2021 | 7 | 2021 |
| Protonation states and ion binding in Na plus/K plus-ATPase studied by constant-pH MD B Radak, H Rui, J Thirman, W Jiang, B Roux ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| A Second-Order Møller-Plesset Perturbation Theory Energy Decomposition Analysis for Intermolecular Interactions: Design, Implementation, and Application JE Thirman University of California, Berkeley, 2017 | | 2017 |
| Application of absolutely localized molecular orbital based energy decomposition analysis for second-order Moller-Plesset perturbation theory to non-covalent interactions J Thirman, M Head-Gordon ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015 | | 2015 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, Berkeley在 cchem.berkeley.edu 的电子邮件经过验证
