Ab initio parameterization of an all-atom polarizable and dissociable force field for water

Journal of Chemical Physics

Volumn 136, Issue 11, 2012, Pages

  Pinilla, Carlos ^a   Irani, Amir H ^a   Seriani, Nicola ^a   Scandolo, Sandro ^a,b  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; AMBIENT CONDITIONS; DISSOCIABLE FORCE FIELDS; DYNAMICAL PROPERTIES; EXTREME CONDITIONS; FORCE FIELDS; LIQUID WATER; PARAMETERIZED; POLARIZABLE FORCE FIELD; PRESSURE AND TEMPERATURE; PROTON SUBLATTICE; SOLVATED PROTONS; SUPERIONIC PHASE; TEMPERATURE-INDUCED; WATER CLUSTER;

CALCULATIONS; LIQUIDS; PROTONS;

IONIZATION OF LIQUIDS;

ICE; WATER;

ARTICLE; CHEMISTRY; PRESSURE; QUANTUM THEORY; TEMPERATURE;

ICE; PRESSURE; QUANTUM THEORY; TEMPERATURE; WATER;

EID: 84859254835     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3691603     Document Type: Article

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