Literature DB >> 22077560

Constrained density functional theory.

Benjamin Kaduk1, Tim Kowalczyk, Troy Van Voorhis.   

Abstract

Year:  2011        PMID： 22077560     DOI： 10.1021/cr200148b

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  29 in total

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8.  The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2).

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9.  Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra.

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10.  Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex.

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