Development of tight-binding, chemical-reaction-dynamics simulator for combinatorial computational chemistry
Kubo, Momoji, Ando, Minako, Sakahara, Satoshi, Jung, Changho, Seki, Kotaro, Kusagaya, Tomonori, Endou, Akira, Takami, Seiichi, Imamura, Akira, Miyamoto, Akira
Published in Applied surface science (15.02.2004)
Published in Applied surface science (15.02.2004)
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Journal Article
Conference Proceeding
Combinatorial computational chemistry approach to the design of metal catalysts for deNO x
Endou, Akira, Jung, Changho, Kusagaya, Tomonori, Kubo, Momoji, Selvam, Parasuraman, Miyamoto, Akira
Published in Applied surface science (15.02.2004)
Published in Applied surface science (15.02.2004)
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Journal Article
Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization
Suzuki, Ai, Selvam, Parasuraman, Kusagaya, Tomonori, Takami, Seiichi, Kubo, Momoji, Imamura, Akira, Miyamoto, Akira
Published in International journal of quantum chemistry (2005)
Published in International journal of quantum chemistry (2005)
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Journal Article
Combinatorial computational chemistry approach to the design of metal catalysts for deNOx
ENDOU, Akira, JUNG, Changho, KUSAGAYA, Tomonori, KUBO, Momoji, SELVAM, Parasuraman, MIYAMOTO, Akira
Published in Applied surface science (01.02.2004)
Published in Applied surface science (01.02.2004)
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Conference Proceeding
Journal Article
Electronic structure of the electrode/electrolyte interface: large-scale tight-binding quantum chemical simulation
Makino, Yusuke, Kusagaya, Tomonori, Suzuki, Ken, Endou, Akira, Kubo, Momoji, Selvam, Parasuraman, Ota, Hirokuni, Yonekawa, Fumihiro, Yamazaki, Nobuyuki, Miyamoto, Akira
Published in Solid state ionics (01.11.2004)
Published in Solid state ionics (01.11.2004)
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Journal Article
Ab Initio Calculation of F Atom Desorption in Tungsten Chemical Vapor Deposition Process Using WF 6 and H 2
Nishitani, Kazuhito, Takagi, Shigeyuki, Kanoh, Masaaki, Yokosuka, Toshiyuki, Sasata, Katsumi, Kusagaya, Tomonori, Takami, Seiichi, Kubo, Momoji, Miyamoto, Akira
Published in Japanese Journal of Applied Physics (15.09.2003)
Published in Japanese Journal of Applied Physics (15.09.2003)
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Journal Article