| 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), 084801, 2021 | 643 | 2021 |
| Design criteria for stable Pt/C fuel cell catalysts JC Meier, C Galeano, I Katsounaros, J Witte, HJ Bongard, AA Topalov, ... Beilstein journal of nanotechnology 5 (1), 44-67, 2014 | 530 | 2014 |
| Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches J Witte, M Goldey, JB Neaton, M Head-Gordon Journal of Chemical Theory and Computation 11 (4), 1481-1492, 2015 | 109 | 2015 |
| 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 | 93 | 2017 |
| Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory J Witte, JB Neaton, M Head-Gordon The Journal of Chemical Physics 144 (19), 194306, 2016 | 56 | 2016 |
| Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C J Witte, JB Neaton, M Head-Gordon The Journal of Chemical Physics 146 (23), 234105, 2017 | 49 | 2017 |
| Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex J Witte, JB Neaton, M Head-Gordon The Journal of chemical physics 140 (10), 104707, 2014 | 26 | 2014 |
| Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions J Witte, JB Neaton, M Head-Gordon Molecular Physics, 1-8, 2018 | 8 | 2018 |
| Development and Assessment of Electronic Structure Approaches for Non-Covalent Interactions JK Witte UC Berkeley, 2017 | 1 | 2017 |
