Andreas Klamt
Andreas Klamt
COSMOlogic GmbH&CoKG & Inst. of Phys. and Theor. Chemistry, Regensburg
Verified email at cosmologic.de - Homepage
Title
Cited by
Cited by
Year
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
74781993
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
28421995
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
14972015
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
12751998
Fast solvent screening via quantum chemistry: COSMO‐RS approach
F Eckert, A Klamt
AIChE Journal 48 (2), 369-385, 2002
10352002
COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design
A Klamt
Elsevier, 2005
8642005
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
8392000
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
7491995
Treatment of the outlying charge in continuum solvation models
A Klamt, V Jonas
The Journal of chemical physics 105 (22), 9972-9981, 1996
7301996
A priori phase equilibrium prediction from a segment contribution solvation model
ST Lin, SI Sandler
Industrial & engineering chemistry research 41 (5), 899-913, 2002
5832002
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
5772006
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
5732000
The COSMO and COSMO‐RS solvation models
A Klamt
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5), 699-709, 2011
4182011
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
3642002
COSMOtherm Version C2. 1 Release 01.08
F Eckert, A Klamt
COSMOlogic GmbH & Co. KG, 2006
315*2006
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
3092010
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
2732010
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
2692010
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
2602003
Calculation of UV/Vis spectra in solution
A Klamt
The Journal of Physical Chemistry 100 (9), 3349-3353, 1996
2491996
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Articles 1–20