Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics

1993 ◽  
Vol 14 (8) ◽  
pp. 881-894 ◽  
Author(s):  
Modesto Orozco ◽  
F.J. Luque
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Ab Initio Study ◽  
Bond Stretching ◽  
Force Field Parametrization

An ab initio study of the electrostatics of protonated amines: application to the molecular mechanics (MM3) force field

2003 ◽  
Vol 623 (1-3) ◽  
pp. 145-158 ◽  
Author(s):  
Jennifer B Sorensen ◽  
Anita H Lewin ◽  
J Phillip Bowen
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Ab Initio Study ◽  
Protonated Amines ◽  
Mm3 Force Field

ChemInform Abstract: A COMPARATIVE AB INITIO STUDY OF THE GEOMETRY AND FORCE FIELD OF THIONFORMIC ACID WITH FORMIC AND THIOLFORMIC ACIDS

1981 ◽  
Vol 12 (47) ◽  
Author(s):  
P. GEORGE ◽  
C. W. BOCK ◽  
A. SCHMIEDEKAMP
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Ab Initio Study

Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry

2004 ◽  
Vol 108 (4) ◽  
pp. 621-627 ◽  
Author(s):  
George A. Kaminski ◽  
Harry A. Stern ◽  
B. J. Berne ◽  
Richard A. Friesner
Keyword(s):  
Quantum Chemistry ◽  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics

The non-bonded interactions in D-glucose and β-maltose: an ab initio study of conformations produced by empirical force-field calculations

1979 ◽  
Vol 76 (1) ◽  
pp. 23-37 ◽  
Author(s):  
Steen Melberg ◽  
Kjeld Rasmussen ◽  
Raimondo Scordamaglia ◽  
Camillo Tosi
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Force Field Calculations ◽  
Empirical Force Field ◽  
Empirical Force Field Calculations

A comparative molecular mechanics, semiempirical and ab initio study of saturated five-membered rings

1994 ◽  
Vol 303 ◽  
pp. 205-212 ◽  
Author(s):  
J.A. Dobado ◽  
J.Molina Molina ◽  
M.Rodríguez Espinosa
Keyword(s):  
Ab Initio ◽  
Molecular Mechanics ◽  
Ab Initio Study

An ab initio study of the harmonic and anharmonic force field and fundamental vibrational frequencies of performic acid

1980 ◽  
Vol 84 (1) ◽  
pp. 256-271 ◽  
Author(s):  
Charles W. Bock ◽  
Mendel Trachtman ◽  
Philip George
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Frequencies ◽  
Performic Acid ◽  
Ab Initio Study ◽  
Anharmonic Force

Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

2010 ◽  
Vol 951 (1-3) ◽  
pp. 77-81 ◽  
Author(s):  
Yuting Sun ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Yurong Guo
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force
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