期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 34, 期 6, 页码 466-470出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.23155
关键词
quantum crystallography; supramolecular interactions; noncovalent; charge density
资金
- Deutsche Forschungsgemeinschaft
The charge density distribution in taurine (2-aminoethane-sulfonic acid) is further studied with the molecular orbital occupation number refinement scheme. The recently proposed NCIPLOT scheme (Johnson et al., J. Am. Chem. Soc. 2010, 132, 6498) is applied to visualize the noncovalent interactions from experimentally refined charge densities. Herein, we demonstrate the evolution of the reduced density gradient isosurface during the charge density refinement process. (c) 2012 Wiley Periodicals, Inc.
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