COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Publication type: Journal Article
Publication date: 1993-01-01
SJR: —
CiteScore: —
Impact factor: —
ISSN: 03009580, 13645471, 1472779X
General Environmental Science
General Earth and Planetary Sciences
Abstract
Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy and its analytic gradient with respect to the solute coordinates. Thus geometry optimization of a solute within a realistic dielectric continuum model becomes practicable for the first time. The algorithm is suited for molecular mechanics as well as for any molecular orbital algorithm. The implementation into MOPAC and some example applications are reported.
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Klamt A., Schüürmann G. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient // Journal of the Chemical Society Perkin Transactions 2. 1993. Vol. 5. pp. 799-805.
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Klamt A., Schüürmann G. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient // Journal of the Chemical Society Perkin Transactions 2. 1993. Vol. 5. pp. 799-805.
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TY - JOUR
DO - 10.1039/P29930000799
UR - https://doi.org/10.1039/P29930000799
TI - COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
T2 - Journal of the Chemical Society Perkin Transactions 2
AU - Klamt, Andreas
AU - Schüürmann, Gerrit
PY - 1993
DA - 1993/01/01
PB - Royal Society of Chemistry (RSC)
SP - 799-805
IS - 5
SN - 0300-9580
SN - 1364-5471
SN - 1472-779X
ER -
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@article{1993_Klamt,
author = {Andreas Klamt and Gerrit Schüürmann},
title = {COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient},
journal = {Journal of the Chemical Society Perkin Transactions 2},
year = {1993},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/P29930000799},
number = {5},
pages = {799--805},
doi = {10.1039/P29930000799}
}