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Your search keyword '"Melissas, Vasilios S."' showing total 11 results
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11 results on '"Melissas, Vasilios S."'

7. Dynamics of the OH + Cl2 - HOCl + Cl reaction: ab initio investigation and quasiclassical trajectory calculations of reaction selectivity

Author

Melissas, Vasilios S., Drougas, Evangelos, Bakalbassis, Evangelos G., and Kosmas, Agnie M.

Subjects
Chemical reaction, Rate of -- Research, Molecular dynamics -- Research, Chemicals, plastics and rubber industries
Abstract

Quasiclassical trajectory calculations on a six-dimensional, analytically constructed potential energy surface have been used to assess the selectivity of reactant vibrational and rotational energy on reactive cross sections for the reaction OH + Cl2 - HOCl + Cl.

Published
2000

9. Force field development for poly(dimethylsilylenemethylene) with the aid of ab initio calculations

Author

Raptis, Vasilios E. and Melissas, Vasilios S.

Subjects
Methylene compounds -- Structure, Methylene compounds -- Chemical properties, Molecular dynamics -- Analysis, Monte Carlo method -- Analysis, Chemicals, plastics and rubber industries
Abstract

The molecular geometries, conformational energies, and zero-point energies of di(trimethylsilylene)methylene are obtained from high-level quantum chemistry calculations. Molecular mechanics and Monte Carlo calculations for isolated polymer chains together with molecular dynamics runs for the modeled dimer have provided excellent results in terms of conformational and thermodynamic properties.

Published
2006

10. Quantum mechanical studies on the BrO + CIO reaction

Author

Papayannis, Demetrios K., Kosmas, Agine M., and Melissas, Vasilios S.

Subjects
Radicals (Chemistry) -- Research, Oxides -- Electric properties, Bromides -- Electric properties, Quantum chemistry -- Research, Chemicals, plastics and rubber industries
Abstract

Geometries for possible transition states and energy minima of the potential-energy surface for the reaction between BrO and CIO radicals and for conformers of CIOOBr peroxide are identified and harmonic frequency calculations are carried out. The results of the study assist in the qualitative understanding of the mechanism and kinetics of BrO + CIO reaction.

Published
2001

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