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The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and a...

A new definition of order called topological order is proposed for two-dimensional systems in which no long-range order of the conventional type exists. The possibility of a phase transition characterized by a change in ...

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exc...

The relationship between co-integration and error correction models, first suggested in Granger (1981), is here extended and used to develop estimation procedures, tests, and empirical examples. If each element of a vect...

We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion ...

The Nature of Viscoelastic Behavior. Illustrations of Viscoelastic Behavior of Polymeric Systems. Exact Interrelations among the Viscoelastic Functions. Approximate Interrelations among the Linear Viscoelastic Functions....

Materias / palabras clave: soft matter, computer simulations, solids, phase transformations, liquid systems, amorphous systems; Science: Physics

Materias / palabras clave: tribe systems, performance of lubricants, solids and liquid lubricants and additives, tribomaterials, nanotribology, biotribology; Social Sciences: Societies: secret, benevolent, etc