An ab initio study of the electrostatics of protonated amines: Application to the molecular mechanics (MM3) force field

Journal of Molecular Structure: THEOCHEM

Volumn 623, Issue 1-3, 2003, Pages 145-158

  Sorensen, Jennifer B ^a   Lewin, Anita H ^b   Bowen, J Phillip ^a  

^a UNIVERSITY OF GEORGIA   (United States)

^b RTI INTERNATIONAL   (United States)

Author keywords

Ab initio; Ammonium ions; ChelpG; Dipole; MM3

Indexed keywords

AMINE; AMMONIA;

ACCURACY; ARTICLE; ELECTRICITY; FORCE; GEOMETRY; MOLECULAR DYNAMICS; POLARIZATION; PROTON TRANSPORT; REPRODUCIBILITY; STRUCTURE ANALYSIS;

EID: 0037418676     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00691-7     Document Type: Article

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