Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

Journal of Chemical Physics

Volumn 130, Issue 13, 2009, Pages

  Møgelhøj, Andreas ^a   Aidas, Kestutis ^a   Mikkelsen, Kurt V ^a   Sauer, Stephan P A ^a   Kongsted, Jacob ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ACETYLENE; DENSITY FUNCTIONAL THEORY; HYDROGEN; LIGHTING; MECHANICS; SPIN DYNAMICS;

AQUEOUS SOLUTIONS; DENSITY FUNCTIONAL; EXPLICIT SOLVENTS; HYDROGEN BONDINGS; LIQUID WATERS; SPIN-SPIN COUPLING CONSTANTS; SPIN-SPIN COUPLINGS;

HYDROGEN BONDS;

EID: 84962467616     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3098255     Document Type: Article

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