scholarly journals Nature of Noncovalent Interactions in Catenane Supramolecular Complexes: Calibrating the MM3 Force Field with ab Initio, DFT, and SAPT Methods

2013 ◽  
Vol 117 (33) ◽  
pp. 7918-7927 ◽  
Author(s):  
Tomekia M. Simeon ◽  
Mark A. Ratner ◽  
George C. Schatz
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Noncovalent Interactions ◽  
Supramolecular Complexes ◽  
Mm3 Force Field ◽  
Ab Initio Dft

scholarly journals Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

2019 ◽  
Vol 123 (13) ◽  
pp. 2991-2999 ◽  
Author(s):  
R. J. Shannon ◽  
B. Hornung ◽  
D. P. Tew ◽  
D. R. Glowacki
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Mm3 Force Field

Anisotropic nonadditive ab initio force field for noncovalent interactions of H2

2007 ◽  
Vol 126 (17) ◽  
pp. 174307 ◽  
Author(s):  
A. G. Donchev ◽  
N. G. Galkin ◽  
V. I. Tarasov
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Noncovalent Interactions

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

2007 ◽  
Vol 28 (7) ◽  
pp. 1169-1176 ◽  
Author(s):  
Maxim Tafipolsky ◽  
Saeed Amirjalayer ◽  
Rochus Schmid
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Metal Organic Framework ◽  
Metal Organic ◽  
Mm3 Force Field ◽  
Organic Framework

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

Ab initio calculations and molecular mechanics (MM3) force field development for ammonium and protonated aliphatic amines

1997 ◽  
Vol 18 (11) ◽  
pp. 1371-1391 ◽  
Author(s):  
Guyan Liang ◽  
Xiannong Chen ◽  
J. A. Dustman ◽  
Anita H. Lewin ◽  
J. Phillip Bowen
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Aliphatic Amines ◽  
Field Development ◽  
Force Field Development ◽  
Mm3 Force Field

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Core structure of screw dislocations in hcp Ti: an ab initio DFT study

2009 ◽  
Vol 100 (3) ◽  
pp. 329-332 ◽  
Author(s):  
Nathalie Tarrat ◽  
Magali Benoit ◽  
Joseph Morillo
Keyword(s):  
Ab Initio ◽  
Core Structure ◽  
Dft Study ◽  
Screw Dislocations ◽  
Ab Initio Dft

A Molecular Dynamics Study of the Role of Adatoms in SAMs of Methylthiolate on Au(111): A New Force Field Parameterized from Ab Initio Calculations

2012 ◽  
Vol 116 (28) ◽  
pp. 14883-14891 ◽  
Author(s):  
Gabriel S. Longo ◽  
Somesh Kr. Bhattacharya ◽  
Sandro Scandolo
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio

Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

1989 ◽  
Vol 130 (1-3) ◽  
pp. 451-456 ◽  
Author(s):  
Javier Fernandez Sanz ◽  
Antonio Marquez ◽  
Claude Pouchan
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Harmonic Force ◽  
Ir Intensities
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