Andreas Klamt
Andreas Klamt
COSMOlogic GmbH&CoKG & Inst. of Phys. and Theor. Chemistry, Regensburg
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Zitiert von
Zitiert von
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
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
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
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
Fast solvent screening via quantum chemistry: COSMO‐RS approach
F Eckert, A Klamt
AIChE Journal 48 (2), 369-385, 2002
COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design
A Klamt
Elsevier, 2005
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
Treatment of the outlying charge in continuum solvation models
A Klamt, V Jonas
The Journal of chemical physics 105 (22), 9972-9981, 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
A priori phase equilibrium prediction from a segment contribution solvation model
ST Lin, SI Sandler
Industrial & engineering chemistry research 41 (5), 899-913, 2002
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
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
The COSMO and COSMO‐RS solvation models
A Klamt
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5), 699-709, 2011
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 (3), 357-362, 2002
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
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
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
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
Calculation of UV/Vis spectra in solution
A Klamt
The Journal of Physical Chemistry 100 (9), 3349-3353, 1996
Prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO-RS
M Diedenhofen, F Eckert, A Klamt
Journal of Chemical & Engineering Data 48 (3), 475-479, 2003
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