Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

ChemPhysChem

Volumn 9, Issue 14, 2008, Pages 2099-2103

  Tavernelli, Ivano ^b   Gaigeot, Marie Pierre ^c   Vuilleumier, Rodolphe ^a,e   Stia, Carlos ^d,f   Du Penhoat, Marie Anne Hervé ^d   Politis, Marie Françoise ^d  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^b INSTITUTE OF CHEMICAL SCIENCES AND ENGINEERING   (Switzerland)

^c Centre National de la Recherche Scientifique   (France)

^d UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^e ECOLE NORMALE SUPÉRIEURE   (France)

^f INSTITUTO DE FÍSICA ROSARIO   (Argentina)

Author keywords

Density functional calculations; Ionization in liquids; Molecular dynamics; Radiolysis; Water chemistry

Indexed keywords

ATOMS; DENSITY OF LIQUIDS; DIELECTRIC DEVICES; IONIZATION OF LIQUIDS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; MOLECULAR OXYGEN; MOLECULES; PETROLEUM TAR; RADIATION CHEMISTRY; RADIOLYSIS;

COULOMB EXPLOSION; DOUBLE IONIZATION; IONIZATION PROCESS; IONIZED MOLECULES; MOLECULAR DYNAMICS SIMULATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UNITARY TRANSFORMATIONS; WATER CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 54349117726     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800177     Document Type: Article

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