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Molecular Simulations In Chemical Engineering: Present And Future

Juan J. de Pablo, Fernando A Escobedo
Published 2002 · Chemistry
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This article focuses on simulation of systems described by classical force fields, noting that an area of intense research is concerned with bridging the gap between classical and quantum descriptions, and even between quantum and macroscopic models. It is also centered on Monte Carlo (MC) methods, as opposed to molecular dynamics (MD) techniques.



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