Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
Тип публикации: Journal Article
Дата публикации: 2017-04-24
scimago Q2
wos Q2
БС2
SJR: 0.698
CiteScore: 5.3
Impact factor: 2.9
ISSN: 14639076, 14639084
PubMed ID:
28474021
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
This work investigates the performances of a variety of density functionals for their ability to accurately predict charge distributions of a range of single- and multi-reference molecules.
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ГОСТ
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Verma P., Truhlar D. G. Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules? // Physical Chemistry Chemical Physics. 2017. Vol. 19. No. 20. pp. 12898-12912.
ГОСТ со всеми авторами (до 50)
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Verma P., Truhlar D. G. Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules? // Physical Chemistry Chemical Physics. 2017. Vol. 19. No. 20. pp. 12898-12912.
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TY - JOUR
DO - 10.1039/c7cp01576c
UR - https://doi.org/10.1039/c7cp01576c
TI - Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
T2 - Physical Chemistry Chemical Physics
AU - Verma, P.
AU - Truhlar, D. G.
PY - 2017
DA - 2017/04/24
PB - Royal Society of Chemistry (RSC)
SP - 12898-12912
IS - 20
VL - 19
PMID - 28474021
SN - 1463-9076
SN - 1463-9084
ER -
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BibTex (до 50 авторов)
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@article{2017_Verma,
author = {P. Verma and D. G. Truhlar},
title = {Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?},
journal = {Physical Chemistry Chemical Physics},
year = {2017},
volume = {19},
publisher = {Royal Society of Chemistry (RSC)},
month = {apr},
url = {https://doi.org/10.1039/c7cp01576c},
number = {20},
pages = {12898--12912},
doi = {10.1039/c7cp01576c}
}
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MLA
Скопировать
Verma, P., and D. G. Truhlar. “Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?.” Physical Chemistry Chemical Physics, vol. 19, no. 20, Apr. 2017, pp. 12898-12912. https://doi.org/10.1039/c7cp01576c.