| Year |
Citation |
Score |
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Lawler KV, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.532 |
|
| 2019 |
Wolffis JJ, Vanpoucke DE, Sharma A, Lawler KV, Forster PM. Predicting partial atomic charges in siliceous zeolites Microporous and Mesoporous Materials. 277: 184-196. DOI: 10.1016/J.Micromeso.2018.10.028 |
0.357 |
|
| 2018 |
Childs C, Lawler KV, Hector AL, Petitgirard S, Noked O, Smith JS, Daisenberger D, Bezacier L, Jura M, Pickard CJ, Salamat A. Covalency is Frustrating: LaSnO and the Nature of Bonding in Pyrochlores under High Pressure-Temperature Conditions. Inorganic Chemistry. PMID 29963857 DOI: 10.1021/Acs.Inorgchem.8B01419 |
0.322 |
|
| 2018 |
Fitzgerald SA, Shinbrough K, Rigdon KH, Rowsell JLC, Kapelewski MT, Pang SH, Lawler KV, Forster PM. Temperature-Programmed Desorption for Isotope Separation in Nanoporous Materials The Journal of Physical Chemistry C. 122: 1995-2001. DOI: 10.1021/Acs.Jpcc.7B11048 |
0.315 |
|
| 2017 |
Lawler KV, Childs BC, Mast DS, Czerwinski KR, Sattelberger AP, Poineau F, Forster PM. Molecular and Electronic Structures of M2O7 (M = Mn, Tc, Re). Inorganic Chemistry. PMID 28221038 DOI: 10.1021/Acs.Inorgchem.6B02503 |
0.374 |
|
| 2016 |
Jones JR, Rouet FH, Lawler KV, Vecharynski E, Ibrahim KZ, Williams S, Abeln B, Yang C, McCurdy W, Haxton DJ, Li XS, Rescigno TN. An efficient basis set representation for calculating electrons in molecules Molecular Physics. 1-15. DOI: 10.1080/00268976.2016.1176262 |
0.39 |
|
| 2015 |
Haxton DJ, Lawler KV, McCurdy CW. Qualitative failure of a multiconfiguration method in prolate spheroidal coordinates in calculating dissociative photoionization of H2+ Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.062502 |
0.347 |
|
| 2015 |
Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... ... Lawler KV, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696 |
0.645 |
|
| 2014 |
Small DW, Lawler KV, Head-Gordon M. Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes. Journal of Chemical Theory and Computation. 10: 2027-40. PMID 26580529 DOI: 10.1021/Ct500112Y |
0.607 |
|
| 2014 |
Small DW, Lawler KV, Head-Gordon M. Coupled cluster valence bond method: Efficient computer implementation and application to multiple bond dissociations and strong correlations in the acenes Journal of Chemical Theory and Computation. 10: 2027-2040. DOI: 10.1021/ct500112y |
0.521 |
|
| 2012 |
Kurlancheek W, Lochan R, Lawler K, Head-Gordon M. Exploring the competition between localization and delocalization of the neutral soliton defect in polyenyl chains with the orbital optimized second order opposite spin method. The Journal of Chemical Physics. 136: 054113. PMID 22320731 DOI: 10.1063/1.3679658 |
0.733 |
|
| 2012 |
Haxton DJ, Lawler KV, McCurdy CW. Single photoionization of Be and HF using the multiconfiguration time-dependent Hartree-Fock method Physical Review a - Atomic, Molecular, and Optical Physics. 86. DOI: 10.1103/Physreva.86.013406 |
0.371 |
|
| 2011 |
Haxton DJ, Lawler KV, McCurdy CW. Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules Physical Review a - Atomic, Molecular, and Optical Physics. 83. DOI: 10.1103/Physreva.83.063416 |
0.432 |
|
| 2011 |
Miyabe S, Haxton DJ, Lawler KV, Orel AE, McCurdy CW, Rescigno TN. Vibrational Feshbach resonances in near-threshold HOCO−photodetachment: A theoretical study Physical Review A. 83. DOI: 10.1103/Physreva.83.043401 |
0.318 |
|
| 2011 |
Mak AM, Lawler KV, Head-Gordon M. Approximate spin-projected broken symmetry energies from optimized orbitals that are unrestricted in active pairs Chemical Physics Letters. 515: 173-178. DOI: 10.1016/J.Cplett.2011.08.076 |
0.511 |
|
| 2010 |
Lawler KV, Small DW, Head-Gordon M. Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods. The Journal of Physical Chemistry. A. 114: 2930-8. PMID 20141227 DOI: 10.1021/Jp911009F |
0.567 |
|
| 2009 |
Lawler KV, Parkhill JA, Head-Gordon M. The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. The Journal of Chemical Physics. 130: 184113. PMID 19449914 DOI: 10.1063/1.3134223 |
0.775 |
|
| 2009 |
Parkhill JA, Lawler K, Head-Gordon M. The perfect quadruples model for electron correlation in a valence active space. The Journal of Chemical Physics. 130: 084101. PMID 19256591 DOI: 10.1063/1.3086027 |
0.763 |
|
| 2009 |
Kurzweil Y, Lawler KV, Head-Gordon M. Analysis of multi-configuration density functional theory methods: Theory and model application to bond-breaking Molecular Physics. 107: 2103-2110. DOI: 10.1080/00268970903160597 |
0.593 |
|
| 2008 |
Lawler KV, Beran GJ, Head-Gordon M. Symmetry breaking in benzene and larger aromatic molecules within generalized valence bond coupled cluster methods. The Journal of Chemical Physics. 128: 024107. PMID 18205443 DOI: 10.1063/1.2817600 |
0.799 |
|
| 2008 |
Lawler KV, Parkhill JA, Head-Gordon M. Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals Molecular Physics. 106: 2309-2324. DOI: 10.1080/00268970802443482 |
0.791 |
|
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