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Abstract: "In molecular dynamics applications there is a growing interest in including quantum effects for simulations of larger molecules. This paper is concer

Abstract: "This paper presents a mathematical derivation of a model for quantum-classical molecular dynamics (QCMD) as a partial classical limit of the full Sch

The application of modern methods in numerical mathematics on problems in chemical engineering is essential for designing, analyzing and running chemical proces

Quantum dynamics of molecules poses a variety of computational challenges that are presently at the forefront of research efforts in numerical analysis in a num

On May 21-24, 1997 the Second International Symposium on Algorithms for Macromolecular Modelling was held at the Konrad Zuse Zentrum in Berlin. The event brough