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Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains
Woo, Tom K., Margl, Peter, Blöchl, Peter E., Ziegler, TomVolume:
106
Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp0135860
Date:
February, 2002
File:
PDF, 182 KB
english, 2002