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Simple oneand two-parameter models for calculating atomic charges in molecules

A simple model for calculating atomic charges in moleculesWe propose a new atomic-charge analysis, termed adjusted charge partitioning (ACP) scheme

A simple COSMO-based method for calculation of hydration energies of neutral moleculesA simple, non-iterative method to estimate hydration free energies of neutral molecules, ESE

Iterative Atomic Charge Partitioning of Valence Electron Density. The method uses a Slater-type weighting factor cAr2n–2exp(–αAr), where αA is a fixed parameter and cA

Fast non-iterative calculation of solvation energies for water and non-aqueous solvents free energies. Apart from a COSMO-like electrostatic term, the model takes into account non

Fast and accurate calculation of hydration energies of molecules and ions accurate results, with a mean absolute error for neutral molecules below 1 kcal mol-1 and for ions about 3

THE ESSENCE OF ECONOMIC THINKING AS THE INTEGRAL PART OF ECONOMIC EDUCATION IN UKRAINE

Regularities and Features of Differentiation and Anthropogenic Transformation of Steppe Vegetation

Алгебры Ли и ассоциативные алгебры: учебное пособие

Hetero-association of aromatic molecules in aqueous solution. The review has shown that there are some gaps in our understanding of heteroassociation, which provides a

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