| 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 | 3239 | 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 | 920 | 2021 |
| Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals PR Horn, Y Mao, M Head-Gordon Physical Chemistry Chemical Physics 18 (33), 23067-23079, 2016 | 360 | 2016 |
| Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies PR Horn, Y Mao, M Head-Gordon The Journal of chemical physics 144 (11), 2016 | 181 | 2016 |
| Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions PR Horn, M Head-Gordon The Journal of Chemical Physics 143 (11), 2015 | 124 | 2015 |
| Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals PR Horn, EJ Sundstrom, TA Baker, M Head-Gordon The Journal of Chemical Physics 138 (13), 2013 | 122 | 2013 |
| From intermolecular interaction energies and observable shifts to component contributions and back again: A tale of variational energy decomposition analysis Y Mao, M Loipersberger, PR Horn, A Das, O Demerdash, DS Levine, ... Annual review of physical chemistry 72 (1), 641-666, 2021 | 94 | 2021 |
| Energy decomposition analysis in an adiabatic picture Y Mao, PR Horn, M Head-Gordon Physical Chemistry Chemical Physics 19 (8), 5944-5958, 2017 | 82 | 2017 |
| Examination of the hydrogen-bonding networks in small water clusters (n= 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis EA Cobar, PR Horn, RG Bergman, M Head-Gordon Physical Chemistry Chemical Physics 14 (44), 15328-15339, 2012 | 74 | 2012 |
| Variational energy decomposition analysis of chemical bonding. 1. Spin-pure analysis of single bonds DS Levine, PR Horn, Y Mao, M Head-Gordon Journal of chemical theory and computation 12 (10), 4812-4820, 2016 | 71 | 2016 |
| On the computational characterization of charge-transfer effects in noncovalently bound molecular complexes Y Mao, Q Ge, PR Horn, M Head-Gordon Journal of chemical theory and computation 14 (5), 2401-2417, 2018 | 65 | 2018 |
| 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), 2015 | 59 | 2015 |
| Spin–flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules NJ Mayhall, PR Horn, EJ Sundstrom, M Head-Gordon Physical Chemistry Chemical Physics 16 (41), 22694-22705, 2014 | 53 | 2014 |
| Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer RJ Azar, PR Horn, EJ Sundstrom, M Head-Gordon The Journal of Chemical Physics 138 (8), 2013 | 53 | 2013 |
| Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations PR Horn, M Head-Gordon The Journal of chemical physics 144 (8), 2016 | 52 | 2016 |
| A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction AW Hauser, PR Horn, M Head-Gordon, AT Bell Physical Chemistry Chemical Physics 18 (16), 10906-10917, 2016 | 42 | 2016 |
| Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion–molecule complex F Bell, QN Ruan, A Golan, PR Horn, M Ahmed, SR Leone, ... Journal of the American Chemical Society 135 (38), 14229-14239, 2013 | 39 | 2013 |
| A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies SP Veccham, J Lee, Y Mao, PR Horn, M Head-Gordon Physical Chemistry Chemical Physics 23 (2), 928-943, 2021 | 28 | 2021 |
| Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals Y Mao, DS Levine, M Loipersberger, PR Horn, M Head-Gordon Physical Chemistry Chemical Physics 22 (23), 12867-12885, 2020 | 26 | 2020 |
| 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), 2016 | 26 | 2016 |
