Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

Journal of Computational Chemistry

Volumn 32, Issue 10, 2011, Pages 2177-2185

  Labat, Frédéric ^a   Pouchan, Claude ^b   Adamo, Carlo ^a   Scuseria, Gustavo E ^c  

^a PSL RESEARCH UNIVERSITY   (France)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^c RICE UNIVERSITY   (United States)

Author keywords

DFT; ice; periodic; solid state

Indexed keywords

BAND GAPS; BASIS SETS; DE FACTO; DENSITIES OF STATE; DFT; EXCHANGE-CORRELATION FUNCTIONALS; FORMATION ENERGIES; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN BOND NETWORKS; ICE PROPERTIES; NON-LOCAL EXCHANGE; PERIODIC; PERIODIC DENSITY FUNCTIONAL THEORY; RELATIVE STABILITIES;

DENSITY FUNCTIONAL THEORY; MOLECULAR CRYSTALS;

ICE;

ICE; PROTON;

HYDROGEN BOND; MOLECULAR DYNAMICS;

HYDROGEN BONDING; ICE; MOLECULAR DYNAMICS SIMULATION; PROTONS;

EID: 79958201831     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21801     Document Type: Article

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