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
3042 2015 RETRACTED ARTICLE: Room-temperature superconductivity in a carbonaceous sulfur hydride E Snider, N Dasenbrock-Gammon, R McBride, M Debessai, H Vindana, ...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
741 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
669 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
221 2021 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140 2011 RETRACTED ARTICLE: Evidence of near-ambient superconductivity in a N-doped lutetium hydride N Dasenbrock-Gammon, E Snider, R McBride, H Pasan, D Durkee, ...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
138 2023 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Chem. Commun 54, 6883-6886, 2018
54 2018 Nanoporous metal formates for krypton/xenon separation KV Lawler, Z Hulvey, PM Forster
Chemical communications 49 (93), 10959-10961, 2013
49 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 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 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
23 2018