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 | 3193 | 2015 |
Current status of the AMOEBA polarizable force field JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ... The journal of physical chemistry B 114 (8), 2549-2564, 2010 | 1498 | 2010 |
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 | 821 | 2021 |
Ligand–substrate dispersion facilitates the copper-catalyzed hydroamination of unactivated olefins G Lu, RY Liu, Y Yang, C Fang, DS Lambrecht, SL Buchwald, P Liu Journal of the American Chemical Society 139 (46), 16548-16555, 2017 | 204 | 2017 |
Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria B Doser, DS Lambrecht, J Kussmann, C Ochsenfeld The Journal of chemical physics 130 (6), 2009 | 178 | 2009 |
Rigorous integral screening for electron correlation methods DS Lambrecht, B Doser, C Ochsenfeld The Journal of chemical physics 123 (18), 2005 | 152 | 2005 |
Linear-scaling methods in quantum chemistry C Ochsenfeld, J Kussmann, DS Lambrecht Reviews in computational chemistry 23, 1, 2007 | 144 | 2007 |
Multipole-based integral estimates for the rigorous description of distance dependence in two-electron integrals DS Lambrecht, C Ochsenfeld The Journal of chemical physics 123 (18), 2005 | 108 | 2005 |
Distance-dependent Schwarz-based integral estimates for two-electron integrals: Reliable tightness vs. rigorous upper bounds SA Maurer, DS Lambrecht, D Flaig, C Ochsenfeld The Journal of chemical physics 136 (14), 2012 | 93 | 2012 |
Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory B Doser, DS Lambrecht, C Ochsenfeld Physical Chemistry Chemical Physics 10 (23), 3335-3344, 2008 | 91 | 2008 |
Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory SA Maurer, DS Lambrecht, J Kussmann, C Ochsenfeld The Journal of chemical physics 138 (1), 2013 | 90 | 2013 |
Ultrafast vibrational spectroscopy (2D-IR) of CO2 in ionic liquids: Carbon capture from carbon dioxide’s point of view T Brinzer, EJ Berquist, Z Ren, S Dutta, CA Johnson, CS Krisher, ... The Journal of chemical physics 142 (21), 2015 | 88 | 2015 |
The performance of density functionals for sulfate–water clusters N Mardirossian, DS Lambrecht, L McCaslin, SS Xantheas, ... Journal of chemical theory and computation 9 (3), 1368-1380, 2013 | 88 | 2013 |
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations E Ramos-Cordoba, DS Lambrecht, M Head-Gordon Faraday discussions 150, 345-362, 2011 | 84 | 2011 |
Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI PM Zimmerman, DC Tranca, J Gomes, DS Lambrecht, M Head-Gordon, ... Journal of the American Chemical Society 134 (47), 19468-19476, 2012 | 83 | 2012 |
Effect of support preparation and nanoparticle size on catalyst–support interactions between Pt and amorphous silica CS Ewing, G Veser, JJ McCarthy, JK Johnson, DS Lambrecht The Journal of Physical Chemistry C 119 (34), 19934-19940, 2015 | 60 | 2015 |
Piezoelectric effects of applied electric fields on hydrogen-bond interactions: first-principles electronic structure investigation of weak electrostatic interactions KA Werling, GR Hutchison, DS Lambrecht The Journal of Physical Chemistry Letters 4 (9), 1365-1370, 2013 | 56 | 2013 |
Exploring the Rich Energy Landscape of Sulfate–Water Clusters SO42– (H2O)n=3–7: An Electronic Structure Approach DS Lambrecht, GNI Clark, T Head-Gordon, M Head-Gordon The Journal of Physical Chemistry A 115 (41), 11438-11454, 2011 | 52 | 2011 |
A linear-scaling MP2 method for large molecules by rigorous integral-screening criteria B Doser, J Zienau, L Clin, DS Lambrecht, C Ochsenfeld Zeitschrift für Physikalische Chemie 224 (3-4), 397-412, 2010 | 50 | 2010 |
Higher order singular value decomposition in quantum chemistry F Bell, DS Lambrecht, M Head-Gordon Molecular Physics 108 (19-20), 2759-2773, 2010 | 45 | 2010 |