Derivation of Force Field Parameters for TiO2−H2O Systems from ab Initio Calculations

2003 ◽  
Vol 107 (40) ◽  
pp. 11072-11081 ◽  
Author(s):  
A. V. Bandura ◽  
J. D. Kubicki
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Field Parameters

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

Development of a computer program for the determination of force field parameters derived from ab initio pes

1995 ◽  
Author(s):  
Ugo Cosentino ◽  
Giorgio Moro ◽  
Demetrio Pitea ◽  
Mercedes Procopio ◽  
Pier Carlo Fantucci
Keyword(s):  
Computer Program ◽  
Force Field ◽  
Ab Initio ◽  
Force Field Parameters

The vibrational force field of diazirine from gas phase data and from ab initio calculations

1994 ◽  
Vol 320 ◽  
pp. 107-123 ◽  
Author(s):  
Brenda P. Winnewisser ◽  
Alberto Gambi ◽  
Manfred Winnewisser
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Data

Intermolecular Force-Field Parameters for Boron Hydrides

1998 ◽  
Vol 54 (1) ◽  
pp. 41-49 ◽  
Author(s):  
D. E. Williams ◽  
D. Gao
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Crystal Structures ◽  
Weighted Least Squares ◽  
Minimum Energy ◽  
Structural Parameter ◽  
Exponential Dependence ◽  
Monoclinic Space Group ◽  
Boron Hydrides ◽  
Force Field Parameters

Intermolecular atom–atom force-field parameters of the (exp-6-1) type for B and H atoms in boron hydrides were determined. They were obtained by full-weighted least-squares minimization of 116 forces in 15 observed crystal structures of boranes, the heat of sublimation of B10H14 and data from ab initio wavefunction calculations for diborane. Net atomic charges were obtained by fitting them to molecular electric potentials calculated from ab initio wavefunctions. Charges of terminal hydrogens were usually negative and those of bridging hydrogens usually positive. Repulsion-energy calculations for the B2H6 dimer provided the exponential dependence of H...H repulsion. Using the resulting force field, minimum-energy crystal structures were found with structural parameter values close to those of the observed structures. For diborane, energy minimization beginning with randomly oriented molecules placed initially in an 8 × 8 × 8 body-centered orthogonal cell led to the observed crystal structure and monoclinic space group.

Derivation of MM2 force-field parameters for polychlorophosphazenes (NPCl2)n from ab initio data

1994 ◽  
Vol 311 ◽  
pp. 101-110 ◽  
Author(s):  
Antonio Grassi ◽  
Giuseppe M. Lombardo ◽  
Giuseppe C. Pappalardo
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Force Field Parameters

AB initio calculations of the structure, force field and frequencies of normal modes of Li2F2

1980 ◽  
Vol 73 (1) ◽  
pp. 58-61 ◽  
Author(s):  
A.I. Boldyrev ◽  
V.G. Solomonik ◽  
V.G. Zakzhevskii ◽  
O.P. Charkin
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Normal Modes

All-Atom MD Simulation of DNA Condensation Using Ab Initio Derived Force Field Parameters of Cobalt(III)-Hexammine

2017 ◽  
Vol 121 (33) ◽  
pp. 7761-7770 ◽  
Author(s):  
Tiedong Sun ◽  
Alexander Mirzoev ◽  
Nikolay Korolev ◽  
Alexander P. Lyubartsev ◽  
Lars Nordenskiöld
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Md Simulation ◽  
Dna Condensation ◽  
Force Field Parameters
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