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Issue No. 06 - November/December (2000 vol. 2)
ISSN: 1521-9615
pp: 22-27
The author reviews the principles on which molecular dynamics is based. He also illustrates how in combination with modern density functional theory for the electronic structures it provides a powerful tool for studying complex chemical processes without adjustable parameters.
Michele Parrinello, "Simulating Complex Systems without Adjustable Parameters", Computing in Science & Engineering, vol. 2, no. , pp. 22-27, November/December 2000, doi:10.1109/5992.881704
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