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Andreas Klamt
Andreas Klamt
COSMOlogic GmbH&CoKG & Inst. of Phys. and Theor. Chemistry, Regensburg
Bestätigte E-Mail-Adresse bei cosmologic.de - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
101071993
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
39511995
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
30102015
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
18771998
Fast solvent screening via quantum chemistry: COSMO‐RS approach
F Eckert, A Klamt
AIChE Journal 48 (2), 369-385, 2002
16922002
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
11932000
COSMO-RS: from quantum chemistry to fluid phase thermodynamics and drug design
A Klamt
Elsevier, 2005
11422005
Treatment of the outlying charge in continuum solvation models
A Klamt, V Jonas
The Journal of chemical physics 105 (22), 9972-9981, 1996
9321996
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
9261995
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
7732000
The COSMO and COSMO‐RS solvation models
A Klamt
Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5), 699-709, 2011
7262011
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
6872006
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
6322021
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
5592010
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
5012010
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
4422002
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
4322010
COSMOtherm, Version C3. 0, Release 16.01; COSMOlogic GmbH & Co
F Eckert, A Klamt
KG, Leverkusen, Germany, 2015
391*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
3192003
Calculation of UV/Vis spectra in solution
A Klamt
The Journal of Physical Chemistry 100 (9), 3349-3353, 1996
3091996
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