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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. Copyright © 2012 Wiley Periodicals, Inc.

Citation

Jack Yang, Mark P Waller. Revealing noncovalent interactions in quantum crystallography: taurine revisited. Journal of computational chemistry. 2013 Mar 5;34(6):466-70

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PMID: 23109274

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