COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient A Klamt, G Schüürmann Journal of the Chemical Society, Perkin Transactions 2, 799-805, 1993 | 10234 | 1993 |
Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena A Klamt The Journal of Physical Chemistry 99 (7), 2224-2235, 1995 | 4033 | 1995 |
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 | 3073 | 2015 |
Refinement and parametrization of COSMO-RS A Klamt, V Jonas, T Bürger, JCW Lohrenz The Journal of Physical Chemistry A 102 (26), 5074-5085, 1998 | 1928 | 1998 |
Fast solvent screening via quantum chemistry: COSMO‐RS approach F Eckert, A Klamt AIChE Journal 48 (2), 369-385, 2002 | 1726 | 2002 |
COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids A Klamt, F Eckert Fluid Phase Equilibria 172 (1), 43-72, 2000 | 1212 | 2000 |
COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design A Klamt Elsevier, 2005 | 1155 | 2005 |
Treatment of the outlying charge in continuum solvation models A Klamt, V Jonas The Journal of chemical physics 105 (22), 9972-9981, 1996 | 948 | 1996 |
Incorporation of solvent effects into density functional calculations of molecular energies and geometries J Andzelm, C Kölmel, A Klamt The Journal of chemical physics 103 (21), 9312-9320, 1995 | 933 | 1995 |
COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems A Schäfer, A Klamt, D Sattel, JCW Lohrenz, F Eckert Physical Chemistry Chemical Physics 2 (10), 2187-2193, 2000 | 787 | 2000 |
The COSMO and COSMO‐RS solvation models A Klamt Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5), 699-709, 2011 | 741 | 2011 |
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents … S Sinnecker, A Rajendran, A Klamt, M Diedenhofen, F Neese The Journal of Physical Chemistry A 110 (6), 2235-2245, 2006 | 691 | 2006 |
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 | 690 | 2021 |
COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures A Klamt, F Eckert, W Arlt Annual review of chemical and biomolecular engineering 1, 101-122, 2010 | 574 | 2010 |
Comment on the correct use of continuum solvent models J Ho, A Klamt, ML Coote The journal of physical chemistry A 114 (51), 13442-13444, 2010 | 512 | 2010 |
Room temperature ionic liquids as replacements for conventional solvents–A review KN Marsh, A Deev, ACT Wu, E Tran, A Klamt Korean Journal of Chemical Engineering 19, 357-362, 2002 | 445 | 2002 |
COSMO-RS as a tool for property prediction of IL mixtures—A review M Diedenhofen, A Klamt Fluid Phase Equilibria 294 (1-2), 31-38, 2010 | 438 | 2010 |
COSMOtherm, Version C3. 0, Release 16.01; COSMOlogic GmbH & Co F Eckert, A Klamt KG, Leverkusen, Germany, 2015 | 393* | 2015 |
A comprehensive comparison of the IEFPCM and SS (V) PE continuum solvation methods with the COSMO approach A Klamt, C Moya, J Palomar Journal of chemical theory and computation 11 (9), 4220-4225, 2015 | 323 | 2015 |
First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO−RS Reveal an Inconsistency in the Slope of the pKa Scale A Klamt, F Eckert, M Diedenhofen, ME Beck The Journal of Physical Chemistry A 107 (44), 9380-9386, 2003 | 322 | 2003 |