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Nonadditive hard-sphere fluid mixtures. A simple analytical theory
Nonadditive hard-sphere fluid mixtures simple analytical theory Statistical Mechanics
2011/8/18
Abstract: We construct a non-perturbative fully analytical approximation for the thermodynamics and the structure of non-additive hard-sphere fluid mixtures. The method essentially lies in a heuristic...
Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atoms coordinates
surface meshes analytical gradients numerical gradients molecular surface primary rolling
2011/8/3
Abstract: The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parameters of th...