A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules

Journal of Chemical Physics

Volumn 124, Issue 1, 2006, Pages

  Ishimoto, Takayoshi ^a,b   Tachikawa, Masanori ^c   Nagashima, Umpei ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; ISOTOPES; MOLECULES; PROTONS; QUANTUM THEORY;

INTERACTION ENERGY; MULTI-COMPONENT MO (MC_MO) METHOD; POLYGLYCINES;

MOLECULAR DYNAMICS;

EID: 34547237023     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2151897     Document Type: Article

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