Zobrazeno 1 - 10
of 99
pro vyhledávání: '"Kenzi Hori"'
Publikováno v:
Chemical Physics Letters. 460:331-335
An algorithm to parallelize the Metropolis sampling was devised and applied to the Monte Carlo simulations using quantum mechanical calculations (QM/MC simulations). As a 4 CPU calculation needs 670 000 s to finish the same QM/MC simulation with the
Autor:
Makoto Sakamoto, Hidetoshi Yamamoto, Kenzi Hori, Michinori Sumimoto, Katsuhiko Okano, Toru Yamaguchi
Publikováno v:
Tetrahedron. 64:1759-1764
It is possible to create novel synthetic routes for compounds using synthesis route design systems (SRDS). We have been investigating an in silico screening protocol, which makes it possible to reduce the number of SRDS experiments in developing new
Asymmetric 1,3-Dipolar Cycloaddition Reactions of Benzonitrile Oxide Mediated by a Chiral Lewis Acid
Autor:
Kenzi Hori, Michihiko Noguchi, Michinori Sumimoto, Masashi Kubo, Mayu Harada, Masayuki Hasegawa, Hidetoshi Yamamoto, Saori Hayashi
Publikováno v:
European Journal of Organic Chemistry. 2007:2859-2864
In this paper we report on the asymmetric 1,3-dipolar cycloaddition reactions of nitrile oxides mediated by pybox/ytterbium triflates, -/magnesium bromide, and -/magnesium perchlorate. It was confirmed that the reactions proceed smoothly to give isox
Publikováno v:
Journal of Computer Aided Chemistry. 8:69-74
Autor:
Yoshiyuki Noguchi, Kouichi Arata, Michinori Sumimoto, Kenji Kasai, Yutaka Ikenaga, Hidetoshi Yamamoto, Takanori Takahashi, Kenzi Hori
Publikováno v:
Tetrahedron. 63:1264-1269
The mechanisms underlying the hydrolysis of methyl acetate and acetamide under acidic conditions were investigated using the MP2/6-311+G(d,p)//MP2/6-31+G(d,p) level of theory. It was necessary to include two water molecules as reactants to obtain a t
Publikováno v:
Tetrahedron. 61:12006-12011
Molecular geometries of crown ether derivatives play an important role in capturing and transporting alkali metal ions such as Li + and Na + . As selectivity of the ions is observed in solution, it is necessary to know their molecular structures in s
Publikováno v:
Journal of Computer Aided Chemistry. 6:30-36
Publikováno v:
Journal of Computer Aided Chemistry. 6:57-66
我々は、コンピュータのみを使用した合成ルートの開発を行うために、遷移状態に関する情報を収集したデータベース、遷移状態データベース(TSDB)、の構築を行っている。その過程で
Publikováno v:
Tetrahedron. 60:10877-10882
Molecular geometries of crown ether derivatives play an important role in capturing and transporting alkali metal ions such as Li+ and Na+. As the selectivity of ions is observed in solutions, it is necessary to know their molecular structures in sol
Publikováno v:
The Journal of Physical Chemistry A. 108:5183-5188
The photoassisted catalytic degradation of chloroethylene was studied in a tubular photoreactor packed with TiO2 pellets prepared by a sol−gel method. The experiments were performed in a noncirculating mode. Kinetic data and the reaction products w