UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
Publication type: Journal Article
Publication date: 1992-12-01
scimago Q1
wos Q1
SJR: 5.554
CiteScore: 22.5
Impact factor: 15.6
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Abstract
A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity. The force field functional forms, parameters, and generating formulas for the full periodic table are presented
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GOST
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Rappé A. K. et al. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations // Journal of the American Chemical Society. 1992. Vol. 114. No. 25. pp. 10024-10035.
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Rappé A. K., Casewit C. J., Colwell K. S., Goddard W. A. I., Skiff W. M. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations // Journal of the American Chemical Society. 1992. Vol. 114. No. 25. pp. 10024-10035.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/ja00051a040
UR - https://doi.org/10.1021/ja00051a040
TI - UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
T2 - Journal of the American Chemical Society
AU - Rappé, Anthony K
AU - Casewit, C J
AU - Colwell, K S
AU - Goddard, William A. III
AU - Skiff, W M
PY - 1992
DA - 1992/12/01
PB - American Chemical Society (ACS)
SP - 10024-10035
IS - 25
VL - 114
SN - 0002-7863
SN - 1520-5126
ER -
Cite this
BibTex (up to 50 authors)
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@article{1992_Rappé,
author = {Anthony K Rappé and C J Casewit and K S Colwell and William A. III Goddard and W M Skiff},
title = {UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations},
journal = {Journal of the American Chemical Society},
year = {1992},
volume = {114},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/ja00051a040},
number = {25},
pages = {10024--10035},
doi = {10.1021/ja00051a040}
}
Cite this
MLA
Copy
Rappé, Anthony K., et al. “UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.” Journal of the American Chemical Society, vol. 114, no. 25, Dec. 1992, pp. 10024-10035. https://doi.org/10.1021/ja00051a040.