CHEMICAL REACTION TRANSITION STATE SEARCH SYSTEM, CHEMICAL REACTION TRANSITION STATE SEARCH METHOD, AND CHEMICAL REACTION TRANSITION STATE SEARCH PROGRAM

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United States of America Patent

SERIAL NO

13087103

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Abstract

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A chemical reaction transition state search system includes an input device, an arithmetic processing unit, and a storage device in order to find a chemical structure being in a targeted transition state in a chemical reaction. The arithmetic processing unit includes an IG forming unit, a CG-search calculating unit, a TS optimization calculating unit, a reactive-site fixing unit, a substituent processing unit, and a structural optimization calculating unit.

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Patent Owner(s)

Patent OwnerAddress
YAMAGUCHI UNIVERSITY1677-1 YOSHIDA YAMAGUCHI-SHI YAMAGUCHI 753-8511

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Inventor(s)

Inventor Name Address # of filed Patents Total Citations
Hori, Kenji Ube-shi, JP 77 784
Yamaguchi, Toru Ube-shi, JP 110 928

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