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Adrian W. Lange, Ph.D. - Publications

Affiliations: 
2012 Chemistry Ohio State University, Columbus, Columbus, OH 
Area:
Electronic structure theory and molecular quantum mechanics
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17 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

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, ... ... Lange AW, 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  0.647
2019 Lange AW, Herbert JM, Albrecht BJ, You Z. Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface Molecular Physics. 118: e1644384. DOI: 10.1080/00268976.2019.1644384  0.511
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, 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  0.662
2013 Lange AW, Voth GA. Multi-state Approach to Chemical Reactivity in Fragment Based Quantum Chemistry Calculations. Journal of Chemical Theory and Computation. 9: 4018-25. PMID 26592397 DOI: 10.1021/Ct400516X  0.342
2012 Lange AW, Herbert JM. Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects. Journal of Chemical Theory and Computation. 8: 4381-4392. PMID 26605600 DOI: 10.1021/Ct300493Y  0.566
2012 Lange AW, Herbert JM. Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb Operator. Journal of Chemical Theory and Computation. 8: 1999-2011. PMID 26593834 DOI: 10.1021/Ct300111M  0.553
2012 Lange AW, Herbert JM. Improving generalized born models by exploiting connections to polarizable continuum models. II. Corrections for salt effects Journal of Chemical Theory and Computation. 8: 4381-4392. DOI: 10.1021/ct300493y  0.475
2012 Lange AW, Herbert JM. Improving generalized born models by exploiting connections to polarizable continuum models. I. An improved effective coulomb operator Journal of Chemical Theory and Computation. 8: 1999-2011. DOI: 10.1021/ct300111m  0.476
2011 Lange AW, Herbert JM. A simple polarizable continuum solvation model for electrolyte solutions. The Journal of Chemical Physics. 134: 204110. PMID 21639427 DOI: 10.1063/1.3592372  0.574
2011 Lange AW, Herbert JM. Response to Comment on A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach' [J. Chem. Phys. 134, 117101 (2011)] Journal of Chemical Physics. 134. DOI: 10.1063/1.3567490  0.519
2011 Lange AW, Herbert JM. Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models Chemical Physics Letters. 509: 77-87. DOI: 10.1016/J.Cplett.2011.04.092  0.523
2010 Lange AW, Herbert JM. A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach. The Journal of Chemical Physics. 133: 244111. PMID 21197980 DOI: 10.1063/1.3511297  0.579
2010 Lange AW, Herbert JM. Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces Journal of Physical Chemistry Letters. 1: 556-561. DOI: 10.1021/Jz900282C  0.574
2009 Lange AW, Herbert JM. Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states. Journal of the American Chemical Society. 131: 3913-22. PMID 19292489 DOI: 10.1021/Ja808998Q  0.538
2008 Lange AW, Rohrdanz MA, Herbert JM. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory. The Journal of Physical Chemistry. B. 112: 6304-8. PMID 18438995 DOI: 10.1021/Jp802058K  0.546
2008 Lange AW, Rohrdanz MA, Herbert JM. Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory (Journal of Physical Chemistry B (2008) 112B (6304-6308)) Journal of Physical Chemistry B. 112: 7345. DOI: 10.1021/jp803803j  0.456
2007 Lange A, Herbert JM. Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids. Journal of Chemical Theory and Computation. 3: 1680-90. PMID 26627614 DOI: 10.1021/Ct700125V  0.561
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