The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

Proceedings of the National Academy of Sciences of the United States of America

Volumn 101, Issue 9, 2004, Pages 2673-2677

  Xu, Xin ^a,b   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b XIAMEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DIMER; DNA; INERT GAS; ION; PROTEIN; TRANSITION ELEMENT; WATER;

ACCURACY; ARTICLE; ATOM; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; DIPOLE; ELECTRICITY; ELECTRON; ENERGY; HEAT; HYDROGEN BOND; IONIZATION; LIGAND BINDING; MOLECULAR INTERACTION; PHYSICAL CHEMISTRY; POLARIZATION; PRIORITY JOURNAL; THERMOCHEMISTRY; VAN DER WAALS FORCE; NORMAL DISTRIBUTION; THEORETICAL MODEL; THERMODYNAMICS;

MODELS, THEORETICAL; NORMAL DISTRIBUTION; THERMODYNAMICS;

EID: 1542297780     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0308730100     Document Type: Article

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