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Your search keyword '"Melissas, Vasilios S."' showing total 2 results
Start Over Author "Melissas, Vasilios S." Journal journal of physical chemistry b
2 results on '"Melissas, Vasilios S."'

2. 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

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