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TITLE: Steric bulkiness of pyrrole substituents and the out-of-plane deformations of porphyrins: nickel(II) octaisopropylporphyrin and its meso-nitro derivative  Full Text
AUTHORS: Raid Haddad; Yi Lu; Martin M E Quirke; Patrick Berget; Lisong S Sun; James C Fettinger; Kevin Leung; Yan Qiu; Neil E Schore; Frank van Swol; Craig J Medforth ; John A Shelnutt;
PUBLISHED: 2011, SOURCE: JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, VOLUME: 15, ISSUE: 7-8
INDEXED IN: Scopus WOS CrossRef
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TITLE: Cobalt-Porphyrin Catalyzed Electrochemical Reduction of Carbon Dioxide in Water. 2. Mechanism from First Principles
AUTHORS: Kevin Leung; Ida M B Nielsen; Na Sai; Craig Medforth ; John A Shelnutt;
PUBLISHED: 2010, SOURCE: JOURNAL OF PHYSICAL CHEMISTRY A, VOLUME: 114, ISSUE: 37
INDEXED IN: Scopus WOS CrossRef
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TITLE: Ab initio molecular dynamics study of manganese porphine hydration and interaction with nitric oxide  Full Text
AUTHORS: Kevin Leung; Craig J Medforth ;
PUBLISHED: 2007, SOURCE: JOURNAL OF CHEMICAL PHYSICS, VOLUME: 126, ISSUE: 2
INDEXED IN: Scopus WOS CrossRef
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TITLE: Density functional theory and DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and effects of applied electric fields  Full Text
AUTHORS: Leung, K; Rempe, SB; Schultz, PA; Sproviero, EM; Batista, VS; Chandross, ME; Medforth, CJ ;
PUBLISHED: 2006, SOURCE: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, VOLUME: 128, ISSUE: 11
INDEXED IN: Scopus WOS CrossRef