Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

Journal of Chemical Physics

Volumn 136, Issue 19, 2012, Pages

  Solovyeva, Alisa ^a,b   Pavanello, Michele ^a   Neugebauer, Johannes ^b  

^a LEIDEN UNIVERSITY   (Netherlands)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BACTERIOCHLOROPHYLLS; BENCHMARK APPLICATIONS; BINDING POCKETS; COMPLEX MODEL; DFT CALCULATION; HISTIDINE RESIDUES; LARGE SYSTEM; PHOTOSYNTHETIC REACTION CENTER; PRACTICAL CALCULATION; PURPLE BACTERIA; RADICAL CATIONS; SELF-INTERACTION ERROR; SPIN DENSITIES; SPIN-DENSITY DISTRIBUTION; SYSTEMATIC INVESTIGATIONS;

AMINO ACIDS; BENCHMARKING; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; POSITIVE IONS; TIME VARYING SYSTEMS;

PHOTOSYNTHESIS;

BACTERIOCHLOROPHYLL; FREE RADICAL; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PHOTOSYNTHESIS; PROTEOBACTERIA; SPIN TRAPPING; THEORETICAL MODEL;

BACTERIOCHLOROPHYLLS; FREE RADICALS; MODELS, THEORETICAL; MOLECULAR STRUCTURE; PHOTOSYNTHESIS; PHOTOSYNTHETIC REACTION CENTER COMPLEX PROTEINS; PROTEOBACTERIA; SOLVENTS; SPIN TRAPPING;

EID: 84861675546     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4709771     Document Type: Article

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