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A systematic carbo-meric comparison of geometrical and NLO properties of push-pull aromatic NLO chromophores is undertaken at the B3PW91/6-31G* level and the INDO-SOS level respectively. In a first approach, merocyanine-like chromophores all containing a p-oxyphenyl donor and a N-methyl-4-pyridyl...
Extended calculations of molecular electric dipole polarizability tensor, at Hartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T)) have been carried out to investigate whether aromaticity could be related to the electric dipole polarizability of planar ring systems. The...
Metropolis Monte Carlo classical simulation and quantum mechanical calculations are performed to obtain the dipole polarizability of liquid benzene. Super-molecular configurations are sampled from NVT Monte Carlo simulation of liquid benzene at room temperature and are used for subsequent quantum...