Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

Journal of Chemical Physics

Volumn 141, Issue 2, 2014, Pages

  Berger, Daniel ^a   Logsdail, Andrew J ^b   Oberhofer, Harald ^a   Farrow, Matthew R ^b   Catlow, C Richard A ^b   Sherwood, Paul ^c   Sokol, Alexey A ^b   Blum, Volker ^d   Reuter, Karsten ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c DARESBURY LABORATORY   (United Kingdom)

^d Duke University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC OXIDATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE;

ATOMIC-ORBITAL BASIS; EFFECTIVE CORE POTENTIAL; ELECTRONIC DENSITY; MOLECULAR MECHANICALS; PSEUDOPOTENTIALS; REDUCTION POTENTIAL; SECOND ORDER PERTURBATION THEORY; WATER OXIDATION;

QUANTUM CHEMISTRY;

EID: 84904356361     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4885816     Document Type: Article

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