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Force field (chemistry)
Known as:
Force field
, Force field chemistry
In the context of molecular modeling, a force field (a special case of energy functions or interatomic potentials; not to be confused with force…
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Related topics
Related topics
49 relations
Assisted Model Building with Energy Refinement (AMBER)
Biochemical and Organic Simulation System
Bond order potential
CHARMM
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
Review
2016
Review
2016
Essentials Of Computational Chemistry Theories And Models
M. Keller
2016
Corpus ID: 63563552
The fact that a new text book introducing the essentials of computational chemistry contains more than 500 pages shows…
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Highly Cited
2010
Highly Cited
2010
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
J. Mueller
,
A. Duin
,
W. Goddard
2010
Corpus ID: 14485184
To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles using reactive molecular dynamics on…
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Highly Cited
2003
Highly Cited
2003
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
A. Duin
,
A. Strachan
,
Shannon F. Stewman
,
Qingsong Zhang
,
Xin Xu
,
W. Goddard
2003
Corpus ID: 14105707
To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these…
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Highly Cited
2001
Highly Cited
2001
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
Lukas D. Schuler
,
X. Daura
,
W. V. Gunsteren
Journal of Computational Chemistry
2001
Corpus ID: 18173493
Over the past 4 years the GROMOS96 force field has been successfully used in biomolecular simulations, for example in peptide…
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Highly Cited
1996
Highly Cited
1996
Merck molecular force field. IV. conformational energies and geometries for MMFF94
T. Halgren
,
R. Nachbar
Journal of Computational Chemistry
1996
Corpus ID: 39771469
This article describes the parameterization and performance of MMFF94 for conformational energies, rotational barriers, and…
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Highly Cited
1996
Highly Cited
1996
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
W. L. Jorgensen
,
D. S. Maxwell
,
J. Tirado-Rives
1996
Corpus ID: 8544712
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for…
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Highly Cited
1994
Highly Cited
1994
Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules
J. Maple
,
M. Hwang
,
+4 authors
A. Hagler
Journal of Computational Chemistry
1994
Corpus ID: 206038080
A new method for deriving force fields for molecular simulations has been developed. It is based on the derivation and…
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Highly Cited
1994
Highly Cited
1994
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
P. Stephens
,
F. Devlin
,
C. Chabalowski
,
M. Frisch
1994
Corpus ID: 97035345
Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral…
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Highly Cited
1992
Highly Cited
1992
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
A. Rappé
,
C. Casewit
,
K. Colwell
,
W. Goddard
,
W. M. Skiff
1992
Corpus ID: 17479693
A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are…
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Highly Cited
1990
Highly Cited
1990
DREIDING: A generic force field for molecular simulations
S. L. Mayo
,
B. D. Olafson
,
W. Goddard
1990
Corpus ID: 14822563
We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of…
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