scientific article; zbMATH DE number 2088276

MaRDI QIDQ4739451zbMATH OpenFDO

Authors B. D. Todd, Richard J. Sadus, G. Marcelli

Publication date 12 August 2004

Full work available at URL http://link.springer.de/link/service/series/0558/bibs/2331/23310932.htm

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Classical flows, reactions, etc. in chemistry (92E20)

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(6)

• Multibody multipole methods
• Simulation of phase states for water in nanoscale systems by molecular dynamics method
• Generalization of the Hylleraas functional for calculating BSSE-free intermolecular interactions: further considerations
• GROMACS implementation of free energy calculations with non-pairwise variationally derived intermediates
• Extended many-body potential of Hauschild and Prausnitz for pure HFD-like fluids
• Molecular Simulation in the Canonical Ensemble and Beyond

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