期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 31, 期 11, 页码 2098-2108出版社
WILEY
DOI: 10.1002/jcc.21496
关键词
molecular face surface area; molecular face volume; molecular intrinsic characteristic contour; potential acting on an electron in a molecule; molecular face theory
资金
- National Natural Science Foundation of China [20633050, 20703022]
- Educational Department of Liaoning Province [2008S133, 2007T091, 20060494, LNET RC0503]
Based on the molecular face (MF) theory, the molecular face surface area (MFSA) and molecular face volume (MFV) are defined For a variety of organic molecules and several inorganic molecules, the MFSA and MFV have been studied and calculated in terms of an algorithm of our own via the Mat lab package The MFV shows a very good linear relationship with the experimentally measured critical molar volume. It is also found that the MFSA and MFV have significant linear correlations with those of the commonly used hard-sphere model and the electron density isosurface (C) 2010 Wiley Periodicals, Inc J Comput Chem 31 2098-2108, 2010
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