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deMon2k
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PRE
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DOI：10.1002/wcms.98.png)
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Abstract
En 中文
This article provides a brief overview of the quantum chemical auxiliary density functional theory program deMon2k. A basic introduction into its key computational features is given. By selected examples, it is shown how deMon2k can contribute to the elucidation of problems in chemistry, biology, and materials science such as finite temperature effects, nuclear magnetic resonance studies, structure determinations, heterogeneous, and enzymatic catalysis. (C) 2011 John Wiley & Sons, Ltd.
Keywords:
DENSITY-FUNCTIONAL THEORY
EXCHANGE
Journal
W
IF:
27
Papers:
668
Citations:
1.2W
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