Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

Journal of Chemical Physics

Volumn 140, Issue 16, 2014, Pages

  Morzan, Uriel N ^a   Ramírez, Francisco F ^a   Oviedo, M Belén ^b   Sánchez, Cristián G ^b   Scherlis, Damián A ^a   Lebrero, Mariano C González ^c  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b UNIVERSIDAD NACIONAL DE CÓRDOBA   (Argentina)

^c Facultad de Ciencias Naturales e Instituto M Lillo   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER GRAPHICS; DENSITY FUNCTIONAL THEORY; DYNAMICS; MOLECULES; PROGRAM PROCESSORS; QUANTUM THEORY;

CHEMICAL ENVIRONMENT; COMPLEX ENVIRONMENTS; EXCHANGE CORRELATION ENERGY; GAUSSIAN BASIS FUNCTIONS; GRAPHICS PROCESSING UNIT; KOHN SHAM EQUATIONS; MOLECULAR ENVIRONMENT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

HAMILTONIANS;

BACTERIAL PROTEIN; FLAVOHEMOPROTEIN, BACTERIA; FORMAMIDE; FORMAMIDE DERIVATIVE; HEME; HEMOPROTEIN; IRON; WATER;

CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY;

BACTERIAL PROTEINS; ELECTRONS; FORMAMIDES; HEME; HEMEPROTEINS; IRON; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; WATER;

EID: 84899890840     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4871688     Document Type: Article

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