Anharmonic force fields from density functional theory

1997 ◽  
Vol 273 (1-2) ◽  
pp. 71-78 ◽  
Author(s):  
Sigmar Dressler ◽  
Walter Thiel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Anharmonic Force

Density functional theory and empirical derived force fields for the delocalized polaron form of polyaniline

2005 ◽  
Vol 61 (7) ◽  
pp. 1419-1429 ◽  
Author(s):  
Z. Cherrak ◽  
P. Lagant ◽  
N. Benharrats ◽  
A. Semmoud ◽  
F. Hamdache ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory

Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids

2020 ◽  
Vol 152 (12) ◽  
pp. 124116 ◽  
Author(s):  
Javier Carmona-Espíndola ◽  
Edgar Núñez-Rojas ◽  
Valeria García-Melgarejo ◽  
José L. Gázquez ◽  
José Alejandre
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Molecular Fluids ◽  
Charge Distributions

scholarly journals Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

2013 ◽  
Vol 138 (24) ◽  
pp. 244103 ◽  
Author(s):  
Magnus Schwörer ◽  
Benedikt Breitenfeld ◽  
Philipp Tröster ◽  
Sebastian Bauer ◽  
Konstantin Lorenzen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Force Fields ◽  
Functional Theory ◽  
Polarizable Force Fields ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document