| 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 | 3073 | 2015 |
| RETRACTED ARTICLE: Room-temperature superconductivity in a carbonaceous sulfur hydride E Snider, N Dasenbrock-Gammon, R McBride, M Debessai, H Vindana, ... Nature 586 (7829), 373-377, 2020 | 749 | 2020 |
| 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 | 690 | 2021 |
| Synthesis of yttrium superhydride superconductor with a transition temperature up to 262 K by catalytic hydrogenation at high pressures E Snider, N Dasenbrock-Gammon, R McBride, X Wang, N Meyers, ... Physical review letters 126 (11), 117003, 2021 | 229 | 2021 |
| RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride N Dasenbrock-Gammon, E Snider, R McBride, H Pasan, D Durkee, ... Nature 615 (7951), 244-250, 2023 | 143 | 2023 |
| Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules DJ Haxton, KV Lawler, CW McCurdy Physical Review A 83 (6), 063416, 2011 | 140 | 2011 |
| Noble gas adsorption in copper trimesate, HKUST-1: an experimental and computational study Z Hulvey, KV Lawler, Z Qiao, J Zhou, D Fairen-Jimenez, RQ Snurr, ... The Journal of Physical Chemistry C 117 (39), 20116-20126, 2013 | 107 | 2013 |
| 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 | 71 | 2009 |
| Coupled cluster valence bond method: Efficient computer implementation and application to multiple bond dissociations and strong correlations in the acenes DW Small, KV Lawler, M Head-Gordon Journal of chemical theory and computation 10 (5), 2027-2040, 2014 | 55 | 2014 |
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| Nanoporous metal formates for krypton/xenon separation KV Lawler, Z Hulvey, PM Forster Chemical communications 49 (93), 10959-10961, 2013 | 50 | 2013 |
| Single photoionization of Be and HF using the multiconfiguration time-dependent Hartree-Fock method DJ Haxton, KV Lawler, CW McCurdy Physical Review A 86 (1), 013406, 2012 | 45 | 2012 |
| Postaragonite phases of at lower mantle pressures D Smith, KV Lawler, M Martinez-Canales, AW Daykin, Z Fussell, GA Smith, ... Physical Review Materials 2 (1), 013605, 2018 | 42 | 2018 |
| Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking Y Kurzweil, KV Lawler, M Head-Gordon Molecular Physics 107 (20), 2103-2110, 2009 | 39 | 2009 |
| Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods KV Lawler, DW Small, M Head-Gordon The Journal of Physical Chemistry A 114 (8), 2930-2938, 2010 | 37 | 2010 |
| 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 |
| Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method W Kurlancheek, R Lochan, K Lawler, M Head-Gordon The Journal of Chemical Physics 136 (5), 2012 | 28 | 2012 |
| Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods KV Lawler, GJO Beran, M Head-Gordon The Journal of chemical physics 128 (2), 2008 | 25 | 2008 |
| Temperature-programmed desorption for isotope separation in nanoporous materials SA Fitzgerald, K Shinbrough, KH Rigdon, JLC Rowsell, MT Kapelewski, ... The Journal of Physical Chemistry C 122 (4), 1995-2001, 2018 | 24 | 2018 |
| Assessing zeolite frameworks for noble gas separations through a joint experimental and computational approach KV Lawler, A Sharma, B Alagappan, PM Forster Microporous and Mesoporous Materials 222, 104-112, 2016 | 24 | 2016 |
