| 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 | 1918 | 2015 |
| Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals N Mardirossian, M Head-Gordon Molecular Physics, 2017 | 694 | 2017 |
| ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy N Mardirossian, M Head-Gordon Physical Chemistry Chemical Physics 16 (21), 9904-9924, 2014 | 343 | 2014 |
| ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation N Mardirossian, M Head-Gordon The Journal of chemical physics 144 (21), 214110, 2016 | 260 | 2016 |
| How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of … N Mardirossian, M Head-Gordon Journal of Chemical Theory and Computation 12 (9), 4303-4325, 2016 | 210 | 2016 |
| Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V N Mardirossian, M Head-Gordon The Journal of Chemical Physics 142 (7), 074111, 2015 | 201 | 2015 |
| 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 | 84 | 2011 |
| Characterizing and understanding the remarkably slow basis set convergence of several Minnesota density functionals for intermolecular interaction energies N Mardirossian, M Head-Gordon Journal of Chemical Theory and Computation 9 (10), 4453-4461, 2013 | 76 | 2013 |
| The Performance of Density Functionals for Sulfate–Water Clusters N Mardirossian, DS Lambrecht, L McCaslin, SS Xantheas, ... Journal of Chemical Theory and Computation 9 (3), 1368-1380, 2013 | 73 | 2013 |
| Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional N Mardirossian, M Head-Gordon The Journal of Chemical Physics 148 (24), 241736, 2018 | 67 | 2018 |
| Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals LR Pestana, N Mardirossian, M Head-Gordon, T Head-Gordon Chemical Science 8 (5), 3554-3565, 2017 | 48 | 2017 |
| Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals N Mardirossian, L Ruiz Pestana, JC Womack, CK Skylaris, ... The Journal of Physical Chemistry Letters 8 (1), 35-40, 2017 | 45 | 2017 |
| Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and … N Mardirossian, M Head-Gordon The Journal of Chemical Physics 140 (18), 18A527, 2014 | 42 | 2014 |
| Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? J Witte, N Mardirossian, JB Neaton, M Head-Gordon Journal of Chemical Theory and Computation 13 (5), 2043-2052, 2017 | 41 | 2017 |
| Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm S Manzer, PR Horn, N Mardirossian, M Head-Gordon The Journal of Chemical Physics 143 (2), 024113, 2015 | 36 | 2015 |
| Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces M Riera, N Mardirossian, P Bajaj, AW Götz, F Paesani The Journal of Chemical Physics 147 (16), 161715, 2017 | 35 | 2017 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... arXiv preprint arXiv:2002.12531, 2020 | 32 | 2020 |
| Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation AW Hauser, N Mardirossian, JA Panetier, M Head‐Gordon, AT Bell, ... Angewandte Chemie International Edition 53 (37), 9957-9960, 2014 | 30 | 2014 |
| Lowering of the complexity of quantum chemistry methods by choice of representation N Mardirossian, JD McClain, GKL Chan The Journal of Chemical Physics 148 (4), 044106, 2018 | 21 | 2018 |
| Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation Y Mao, PR Horn, N Mardirossian, T Head-Gordon, CK Skylaris, ... The Journal of Chemical Physics 145 (4), 044109, 2016 | 16 | 2016 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
