Theoretical study of catalytic mechanism for single-site water oxidation process

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

Volumn 109, Issue 39, 2012, Pages 15669-15672

  Lin, Xiangsong ^a,b   Hu, Xiangqian ^b   Concepcion, Javier J ^c   Chen, Zuofeng ^c   Liu, Shubin ^d   Meyer, Thomas J ^c   Yang, Weitao ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b DUKE UNIVERSITY   (United States)

^c University of North Carolina at Chapel Hill   (United States)

^d UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

Catalysis; Polypyridyl Ru complexes; Quantum mechanics molecular mechanics

Indexed keywords

RUTHENIUM COMPLEX; WATER;

AB INITIO CALCULATION; ACIDITY; ARTICLE; CATALYSIS; CATALYST; CHEMICAL REACTION KINETICS; CONCENTRATION (PARAMETERS); CONFORMATIONAL TRANSITION; DIMERIZATION; ELECTRON TRANSPORT; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OXIDATION; PH; PKA; PRIORITY JOURNAL; QUANTUM MECHANICS; THEORETICAL STUDY; WATER OXIDATION;

CATALYSIS; MODELS, CHEMICAL; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; PHOTOCHEMICAL PROCESSES; RUTHENIUM; WATER;

EID: 84865958609     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1118344109     Document Type: Article

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