Evaluation of the SCF combination of KS-DFT and 3D-RISM-KH; solvation effect on conformational equilibria, tautomerization energies, and activation barriers

Journal of Chemical Theory and Computation

Volumn 3, Issue 2, 2007, Pages 458-476

  Casanova, David ^a,d   Gusarov, Sergey ^b   Kovalenko, Andriy ^b,c   Ziegler, Tom ^d  

^a UNIVERSITY OF BARCELONA   (Spain)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^c UNIVERSITY OF ALBERTA   (Canada)

^d UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962388409     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct6001785     Document Type: Article

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