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We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the "D" stands for "d...

It is shown that the free energy of a volume V of an isotropic system of nonuniform composition or density is given by : NV∫V [f0(c)+κ(▿c)2]dV, where NV is the number of molecules per unit volume, ▿c the compositi...

Abstract In the course of an investigation of the effect of surface scratches on the mechanical strength of solids, some general conclusions were reached which appear to have a direct bearing on the problem of rupture, f...

Materias / palabras clave: heat treatment, surface engineering, thermomechanical processing, metals, surface coatings; Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of ma...