Atomic charges for variable molecular conformations
Тип публикации: Journal Article
Дата публикации: 1992-11-01
SCImago Q1
Tоп 10% SCImago
WOS Q1
БС1
SJR: 5.491
CiteScore: 22.5
Impact factor: 15.6
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Краткое описание
The problem of generating high-quality atomic charges valid over a range of conformations has been addressed using two related methods which both employ a constrained minimization of the difference between the quantum mechanical and classical MEP (molecular electrostatic potential) with respect to the atomic charges. The fint method involves determining the MEP and constraining the charges to reproduce the dipole at an alternative geometry. The second method involves determining the MEP for each conformation of interest and weighting the MEP for each conformation according to the appropriate Boltzmann factor
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ГОСТ
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Reynolds C. A., Essex J., Richards W. G. Atomic charges for variable molecular conformations // Journal of the American Chemical Society. 1992. Vol. 114. No. 23. pp. 9075-9079.
ГОСТ со всеми авторами (до 50)
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Reynolds C. A., Essex J., Richards W. G. Atomic charges for variable molecular conformations // Journal of the American Chemical Society. 1992. Vol. 114. No. 23. pp. 9075-9079.
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RIS
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TY - JOUR
DO - 10.1021/ja00049a045
UR - https://doi.org/10.1021/ja00049a045
TI - Atomic charges for variable molecular conformations
T2 - Journal of the American Chemical Society
AU - Reynolds, C. A.
AU - Essex, J.W.
AU - Richards, W. Graham
PY - 1992
DA - 1992/11/01
PB - American Chemical Society (ACS)
SP - 9075-9079
IS - 23
VL - 114
SN - 0002-7863
SN - 1520-5126
ER -
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BibTex (до 50 авторов)
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@article{1992_Reynolds,
author = {C. A. Reynolds and J.W. Essex and W. Graham Richards},
title = {Atomic charges for variable molecular conformations},
journal = {Journal of the American Chemical Society},
year = {1992},
volume = {114},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/ja00049a045},
number = {23},
pages = {9075--9079},
doi = {10.1021/ja00049a045}
}
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MLA
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Reynolds, C. A., et al. “Atomic charges for variable molecular conformations.” Journal of the American Chemical Society, vol. 114, no. 23, Nov. 1992, pp. 9075-9079. https://doi.org/10.1021/ja00049a045.
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