Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry

Applied Surface Science

Volumn 223, Issue 1-3, 2004, Pages 188-195

  Kubo, Momoji ^a   Ando, Minako ^a   Sakahara, Satoshi ^a   Jung, Changho ^a   Seki, Kotaro ^a   Kusagaya, Tomonori ^a   Endou, Akira ^a   Takami, Seiichi ^a   Imamura, Akira ^b   Miyamoto, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b HIROSHIMA KOKUSAI GAKUIN UNIVERSITY   (Japan)

Author keywords

Catalytic reaction dynamics; Combinatorial computational chemistry; Methanol synthesis catalyst; Quantum chemical molecular dynamics; Tight binding

Indexed keywords

METHANOL; MOLECULAR DYNAMICS; SIMULATORS; SYNTHESIS (CHEMICAL); THROUGHPUT;

COMBINATIONAL COMPUTATIONAL CHEMISTRY; QUANTUM CHEMISTRY; TIGHT-BINDING;

CATALYSTS;

EID: 0348195563     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0169-4332(03)00912-7     Document Type: Article

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