High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory

Journal of Chemical Physics

Volumn 137, Issue 6, 2012, Pages

  Griffiths, Gareth I G ^a   Misquitta, Alston J ^a   Fortes, A Dominic ^b   Pickard, Chris J ^b   Needs, Richard J ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER CALCULATIONS; DENSITY FUNCTIONALS; DISPERSION CORRECTION; ELECTRONIC CHARGES; EXCHANGE-CORRELATION FUNCTIONALS; FINITE TEMPERATURES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HIGH PRESSURE; PERDEW-BURKE-ERNZERHOF; PHASE I; SEMI-EMPIRICAL; SPACE GROUPS; ZERO POINT MOTION;

AMMONIA; CALCULATIONS; MOLECULAR CRYSTALS; PHASE DIAGRAMS; PROTON TRANSFER;

DENSITY FUNCTIONAL THEORY;

EID: 84865185477     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4737887     Document Type: Article

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