Modeling noncovalent radical-molecule interactions using conventional density-functional theory: Beware erroneous charge transfer

Journal of Physical Chemistry A

Volumn 117, Issue 5, 2013, Pages 947-952

  Johnson, Erin R ^a   Salamone, Michela ^b   Bietti, Massimo ^b   Dilabio, Gino A ^c,d  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF ROME TOR VERGATA   (Italy)

^c NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^d UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COULOMBIC ATTRACTIONS; DFT METHOD; DONOR-ACCEPTOR COMPLEX; FRACTIONAL CHARGES; HARTREE-FOCK EXCHANGES; HIGHEST OCCUPIED MOLECULAR ORBITAL; NONCOVALENT;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS;

MOLECULES;

EID: 84873426197     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3084309     Document Type: Article

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