| 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 | 3034 | 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 | 652 | 2021 |
| Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1ππ* Excitonic Bright … AW Lange, JM Herbert Journal of the American Chemical Society 131 (11), 3913-3922, 2009 | 206 | 2009 |
| A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach AW Lange, JM Herbert The Journal of chemical physics 133 (24), 2010 | 205 | 2010 |
| Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory AW Lange, MA Rohrdanz, JM Herbert The journal of physical chemistry B 112 (20), 6304-6308, 2008 | 199 | 2008 |
| Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces AW Lange, JM Herbert The Journal of Physical Chemistry Letters 1 (2), 556-561, 2010 | 126 | 2010 |
| Simple methods to reduce charge-transfer contamination in time-dependent density-functional calculations of clusters and liquids A Lange, JM Herbert Journal of Chemical Theory and Computation 3 (5), 1680-1690, 2007 | 108 | 2007 |
| Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models AW Lange, JM Herbert Chemical Physics Letters 509 (1-3), 77-87, 2011 | 89 | 2011 |
| 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 | 42 | 2018 |
| Multi-state approach to chemical reactivity in fragment based quantum chemistry calculations AW Lange, GA Voth Journal of Chemical Theory and Computation 9 (9), 4018-4025, 2013 | 27 | 2013 |
| Improving generalized Born models by exploiting connections to polarizable continuum models. I. An improved effective Coulomb operator AW Lange, JM Herbert Journal of chemical theory and computation 8 (6), 1999-2011, 2012 | 27 | 2012 |
| A simple polarizable continuum solvation model for electrolyte solutions AW Lange, JM Herbert The Journal of chemical physics 134 (20), 2011 | 24 | 2011 |
| Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface AW Lange, JM Herbert, BJ Albrecht, ZQ You Molecular Physics 118 (6), e1644384, 2020 | 14 | 2020 |
| Polarizable continuum models for (bio) molecular electrostatics: Basic theory and recent developments for macromolecules and simulations JM Herbert, AW Lange, Q Cui, P Ren, M Meuwly Many-Body Effects and Electrostatics in Biomolecules, 363-416, 2016 | 14 | 2016 |
| Improving generalized Born models by exploiting connections to polarizable continuum models. II. Corrections for salt effects AW Lange, JM Herbert Journal of chemical theory and computation 8 (11), 4381-4392, 2012 | 11 | 2012 |
| ProT-VAE: protein transformer variational autoencoder for functional protein design E Sevgen, J Moller, A Lange, J Parker, S Quigley, J Mayer, P Srivastava, ... bioRxiv, 2023.01. 23.525232, 2023 | 8 | 2023 |
| Many-Body Effects and Electrostatics in Biomolecules JM Herbert, AW Lange, Q Cui, P Ren, M Meuwly CRC Press, Boca Raton, FL, 2016 | 7 | 2016 |
| Response to “Comment on ‘A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach’”[J. Chem. Phys. 134 … AW Lange, JM Herbert The Journal of Chemical Physics 134 (11), 2011 | 7 | 2011 |
| Multiscale Molecular Simulations at the Petascale (Parallelization of Reactive Force Field Model for Blue Gene/Q): ALCF-2 Early Science Program Technical Report AW Lange, G Nelson, C Knight, GA Voth Argonne National Lab.(ANL), Argonne, IL (United States), 2013 | | 2013 |
| New techniques for polarizable continuum model implicit solvation AW Lange, JM Herbert ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 245, 2013 | | 2013 |
