Journal ArticleDOI
Molvib - A flexible program for force field calculations
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TLDR
MOLVIB as discussed by the authors is a Fortran program for classical harmonic force field calculations on free and crystalline molecules, which is well suited for large overlay calculations and can handle different types of force fields.About:
This article is published in Journal of Molecular Structure.The article was published on 1990-03-01. It has received 654 citations till now. The article focuses on the topics: Cartesian coordinate system & Force field (chemistry).read more
Citations
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Molecular Structure, Vibrational Spectra, Molecular Docking, and ADMET Study of Cellulose Triacetate II
TL;DR: In this article, a molecular structure analysis of cellulose triacetate II (CTA II) molecule, obtained from cellulose II and acetate, was carried out using density functional theory (DFT).
Analysis on vibrational spectra of Hexafluorobenzene based on density functional theory calculations
TL;DR: In this paper, the fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP / 6-311+G** basis set combinations, and was scaled using various scale factors which yields a good agreement between observed and calculated frequencies.
Journal ArticleDOI
Theoretical Study on Vibrational Spectra, Detonation Properties and Pyrolysis Mechanism for Cyclic 2-Diazo-4,6-dinitrophenol
TL;DR: In this article, the authors used the assigned infrared spectrum of cyclic 2-diazo-4,6-dinitrophenol to compute the thermodynamic properties of the title compound and evaluated the detonation velocities and pressures by using Kamlet-Jacobs equations.
Journal ArticleDOI
A study of the molecular, vibrational, electronic and quantum chemical investigation of 2-methyl-1-vinylimidazole
R. John Xavier,P. Dinesh +1 more
TL;DR: The optimized geometry, and calculated spectroscopic data show a good agreement with the experimental results, and the calculated HOMO and LUMO energies show that charge transfer occur within the molecule.
Dissertation
Recherche et caractérisation par dynamique moléculaire d'états intermédiaires pour la complexation entre la protéine FKBP12 et des ligands de haute affinité
TL;DR: L'identification des interactions naissantes entre les partenaires a permis de comprendre l'implication des differentes parties du ligand dans le mecanisme de reconnaissance avec FKBP12 and (ii) of rationaliser les affinites of certains ligands apparentes.
References
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Vibrational analysis of the n-paraffins—II
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Normal Coordinates: General Theory, Redundant Coordinates, and General Analysis Using Electronic Computers
TL;DR: A system of doing normal coordinate analysis is described which is better suited for use with electronic computers than are current methods and the advantage of using linear potential constants in strained and constrained systems is retained.
Journal ArticleDOI
Ab initio calculation of the force field of ethylene
Peter Pulay,Wilfried Meyer +1 more
TL;DR: In this paper, the force field of ethylene has been determined by the force method from SCF-MO wavefunctions using a 73 3 + 1 Gaussian lobe basis set.
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A new damped least-squares method for the calculation of molecular force fields
TL;DR: In this article, a modified Gauss method for the calculation of molecular force fields from spectroscopic data is presented, which is capable of overcoming many of the frequently occurring convergence problems in least-squares force field optimization.
Journal ArticleDOI
Calculation of inertia defect: Part IV. Ethylene-type molecules
TL;DR: In this paper, the Coriolis coupling constants and the contributions to the inertia defect from individual vibrational modes are evaluated by using the force constants and fundamental frequencies taken from the literature.