Natural bond orbital analysis in the ONETEP code: Applications to large protein systems-Reference-Cited by-同舟云学术

Natural bond orbital analysis in the ONETEP code: Applications to large protein systems

Published:2012-10-15 Issue:6 Volume:34 Page:429-444
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Lee Louis P.,Cole Daniel J.,Payne Mike C.,Skylaris Chris-Kriton

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference62 articles.

1. A. D. MacKerell , Jr. B. Brooks C. L. Brooks , III L. Nilsson B. Roux Y. Won M. Karplus Encyclopedia of Computational Chemistry 3 P. v. R. Schleyer N. A. Allinger P. A. Kollman T. Clark H. F. Schaefer III J. Gasteiger Wiley Chichester 1998 “Natural Bond Orbital Methods,” 1792 1811

2. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

3. Natural population analysis

4. Structure and spectroscopy of (HCN)n clusters: Cooperative and electronic delocalization effects in C–H⋅⋅⋅N hydrogen bonding

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