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Materie / parole chiave: Interpolation (computer graphics); Representation (politics); Code (set theory); Boltzmann constant; Statistical physics; Transport theory; Fourier transform; Boltzmann equation; Applied mathematics; Physics; Computation...

A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunctio...

Materie / parole chiave: Atom (system on chip); Type (biology); Minification; Computer science; Molecule; Molecular dynamics; Bond energy; Algorithm; Chemistry; Computational chemistry; Chemical physics; Topology (electrical circuits)

Materie / parole chiave: Biology; Stem cell; Cell biology; Elasticity (physics); Matrix (chemical analysis); Cell lineage; Computational biology; Evolutionary biology; Cellular differentiation; Genetics; Gene; Physics

A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97-D is proposed. It is based on Becke's power-series ansatz from 1997 and is explicitly param...

This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of the screening parameter influences s...