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The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequen...

Subjects / keywords: Range (aeronautics); Software; Set (abstract data type); Tracking (education); Computer science; Physics; Systems engineering; Computational science; Aerospace engineering; Programming language; Engineering; Pedagogy

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange is computationally exp...

Models for the processes by which ideas and influence propagate through a social network have been studied in a number of domains, including the diffusion of medical and technological innovations, the sudden and widespre...