| 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 | 1848 | 2015 |
| 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 | 181 | 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 | 126 | 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 | 82 | 2011 |
| The many-body expansion combined with neural networks K Yao, JE Herr, J Parkhill The Journal of chemical physics 146 (1), 014106, 2017 | 73 | 2017 |
| 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 | 72 | 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 | 67 | 2015 |
| 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), 084101, 2009 | 63 | 2009 |
| 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), 024103, 2010 | 39 | 2010 |
| A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The models JA Parkhill, M Head-Gordon The Journal of chemical physics 133 (12), 124102, 2010 | 37 | 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 | 36 | 2008 |
| 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), 241710, 2018 | 35 | 2018 |
| 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 | 29 | 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 | 26 | 2015 |
| 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 | 23 | 2016 |
| 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 | 23 | 2013 |
| 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 | 23 | 2013 |
| 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 | 23 | 2013 |
| A sparse framework for the derivation and implementation of fermion algebra JA Parkhill, M Head-Gordon Molecular Physics 108 (3-4), 513-522, 2010 | 22 | 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 | 20 | 2017 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
