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Adrian W. Lange
Adrian W. Lange
Evozyne
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Year
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
30472015
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
6722021
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
2062010
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
2062009
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
1992008
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
1262010
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
1082007
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
892011
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
422018
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
272013
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
272012
A simple polarizable continuum solvation model for electrolyte solutions
AW Lange, JM Herbert
The Journal of chemical physics 134 (20), 2011
242011
Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface
AW Lange, JM Herbert, BJ Albrecht, ZQ You
Molecular Physics 118 (6), e1644384, 2020
142020
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
142016
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
112012
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
82023
Many-Body Effects and Electrostatics in Biomolecules
JM Herbert, AW Lange, Q Cui, P Ren, M Meuwly
CRC Press, Boca Raton, FL, 2016
72016
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
72011
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
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