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- W1984424911 endingPage "2108" @default.
- W1984424911 startingPage "2098" @default.
- W1984424911 abstract "Abstract 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 Matlab 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. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010" @default.
- W1984424911 created "2016-06-24" @default.
- W1984424911 creator A5011128441 @default.
- W1984424911 creator A5060002741 @default.
- W1984424911 date "2010-06-07" @default.
- W1984424911 modified "2023-10-18" @default.
- W1984424911 title "Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory" @default.
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