From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia

Journal of Chemical Physics

Volumn 119, Issue 12, 2003, Pages 5965-5980

  Boese, A Daniel ^a   Chandra, Amalendu ^b,c   Martin, Jan M L ^a   Marx, Dominik ^b  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b RUHR UNIVERSITY BOCHUM   (Germany)

^c INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

QUANTUM CHEMISTRY;

DIMERS;

EID: 0142090209     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1599338     Document Type: Article

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