Simulating thermal motion in crystalline phase-I ammonia

Journal of Chemical Physics

Volumn 132, Issue 13, 2010, Pages

  Reilly, Anthony M ^a   Habershon, Scott ^b   Morrison, Carole A ^a   Rankin, David W H ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE FORM; CRYSTALLINE PHASE; DENSITY FUNCTIONAL THEORY SIMULATIONS; EMPIRICAL FORCE; HIGH TEMPERATURE; PATH-INTEGRAL MOLECULAR DYNAMICS; POWDER NEUTRON DIFFRACTION DATA; QUANTUM-MECHANICAL EFFECTS; STRUCTURAL REFINEMENT; THERMAL MOTION;

AMMONIA; BOND LENGTH; CRYSTALLINE MATERIALS; MOLECULAR DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 78649776459     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3387952     Document Type: Article

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