| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3202 | 2015 |
| 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 | 838 | 2021 |
| The TensorMol-0.1 model chemistry: a neural network augmented with long-range physics K Yao, JE Herr, DW Toth, R Mckintyre, J Parkhill Chemical science 9 (8), 2261-2269, 2018 | 475 | 2018 |
| Origin of the Size-Dependent Stokes Shift in CsPbBr3 Perovskite Nanocrystals MC Brennan, JE Herr, TS Nguyen-Beck, J Zinna, S Draguta, S Rouvimov, ... Journal of the American Chemical Society 139 (35), 12201-12208, 2017 | 309 | 2017 |
| The Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks K Yao, J Parkhill J. Chem. Theory Comput. 12 (3), 1139–1147, 2015 | 134 | 2015 |
| Intrinsic bond energies from a bonds-in-molecules neural network K Yao, JE Herr, SN Brown, J Parkhill The journal of physical chemistry letters 8 (12), 2689-2694, 2017 | 132 | 2017 |
| The many-body expansion combined with neural networks K Yao, JE Herr, J Parkhill The Journal of chemical physics 146 (1), 2017 | 116 | 2017 |
| Benchmark results for empirical post-GGA functionals: Difficult exchange problems and independent tests N Mardirossian, JA Parkhill, M Head-Gordon Physical Chemistry Chemical Physics 13 (43), 19325-19337, 2011 | 97 | 2011 |
| Metadynamics for training neural network model chemistries: A competitive assessment JE Herr, K Yao, R McIntyre, DW Toth, J Parkhill The Journal of chemical physics 148 (24), 2018 | 77 | 2018 |
| The perfect quadruples model for electron correlation in a valence active space JA Parkhill, K Lawler, M Head-Gordon The Journal of chemical physics 130 (8), 2009 | 72 | 2009 |
| 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... N. Engl. J. Med 363, 1693-1703, 2010 | 62* | 2010 |
| Near-infrared spectroscopy of nitrogenated polycyclic aromatic hydrocarbon cations from 0.7 to 2.5 μm AL Mattioda, L Rutter, J Parkhill, M Head-Gordon, TJ Lee, LJ Allamandola The Astrophysical Journal 680 (2), 1243, 2008 | 55 | 2008 |
| Nonadiabatic dynamics for electrons at second-order: Real-time TDDFT and OSCF2 TS Nguyen, J Parkhill Journal of chemical theory and computation 11 (7), 2918-2924, 2015 | 46 | 2015 |
| A tractable and accurate electronic structure method for static correlations: The perfect hextuples model JA Parkhill, M Head-Gordon The Journal of chemical physics 133 (2), 2010 | 46 | 2010 |
| Feynman’s clock, a new variational principle, and parallel-in-time quantum dynamics JR McClean, JA Parkhill, A Aspuru-Guzik Proceedings of the National Academy of Sciences 110 (41), E3901-E3909, 2013 | 45 | 2013 |
| Black-box, real-time simulations of transient absorption spectroscopy TS Nguyen, JH Koh, S Lefelhocz, J Parkhill The Journal of Physical Chemistry Letters 7 (8), 1590-1595, 2016 | 43 | 2016 |
| A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+ doubles models JA Parkhill, M Head-Gordon The Journal of chemical physics 133 (12), 2010 | 41 | 2010 |
| Detection of electron tunneling across plasmonic nanoparticle–film junctions using nitrile vibrations H Wang, K Yao, JA Parkhill, ZD Schultz Physical Chemistry Chemical Physics 19 (8), 5786-5796, 2017 | 35 | 2017 |
| Compressing physics with an autoencoder: Creating an atomic species representation to improve machine learning models in the chemical sciences JE Herr, K Koh, K Yao, J Parkhill The Journal of chemical physics 151 (8), 2019 | 33 | 2019 |
| Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals KV Lawler, JA Parkhill, M Head-Gordon Molecular Physics 106 (19), 2309-2324, 2008 | 33 | 2008 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyEmail verificata su cchem.berkeley.edu