Hybrid QM/MM Studies on Energetics of Malonaldehyde in Condensed Phase

International Journal of Quantum Chemistry

Volumn 96, Issue 1, 2004, Pages 32-41

  Shigeta, Yasuteru ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Energetics of malonaldehyde; Hybrid QM MM approach; Optimized structure in solution

Indexed keywords

ALDEHYDES; CARBON TETRACHLORIDE; CONDENSATION; ISOMERS; MOLECULAR STRUCTURE; OXYGEN; QUANTUM THEORY;

EXCITATION ENERGY; MOLECULAR MECHANICS (MM);

MOLECULAR DYNAMICS;

EID: 0345306680     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10790     Document Type: Conference Paper

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