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

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TypeArticle
Journal titleJournal of Chemical Theory and Computation
Volume3
Issue2
Pages458476; # of pages: 19
Publication date
AffiliationNRC National Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NRC number345
NPARC number8926143
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Record identifier37452591-868f-402c-b421-993b1c757fc3
Record created2009-04-23
Record modified2016-05-09
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