Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Kimichi, Suzuki"'
Publikováno v:
ACS Omega, Vol 4, Iss 1, Pp 1178-1184 (2019)
Externí odkaz:
https://doaj.org/article/3bf1283163c3417a9f153ff53d025f1d
Autor:
Kimichi Suzuki, Satoshi Maeda
Publikováno v:
Physical Chemistry Chemical Physics. 24:16762-16773
Multistructural microiteration (MSM) is a method to take account of contributions of multiple surrounding structures in a geometrical optimization or reaction path calculation using the quantum mechanics/molecular mechanics (QM/MM) ONIOM method. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdcf7dcf3bb9075f8af2f2f3ba850e9b
https://doi.org/10.1039/d2cp02270b
https://doi.org/10.1039/d2cp02270b
Autor:
Keitaro Matsuoka, Kimichi Suzuki, Tsuyoshi Mita, Shigeki Matsunaga, Satoshi Maeda, Tatsuhiko Yoshino, Narumi Komami, Masahiro Kojima
Publikováno v:
Journal of the American Chemical Society. 143:103-108
Organosilanes are synthetically useful reagents and precursors in organic chemistry. However, the typical inertness of unactivated Si-C(sp3) bonds under conventional reaction conditions has hampered the application of simple tetraalkylsilanes in orga
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f2fb2a6d24a67fea6fb5e2b40d79a371
https://doi.org/10.1021/jacs.0c11645
https://doi.org/10.1021/jacs.0c11645
Publikováno v:
AsiaChem Magazine. 2
The main challenge in chemistry is understanding and controlling the movement of atoms, which play a leading role in chemical reactions. In principle, one could predict the movement of atoms by solving the Schrödinger equation, however, which for ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1750a18d3b987c1db7b51d224558cb39
https://doi.org/10.51167/acm00024
https://doi.org/10.51167/acm00024
Autor:
Ronald L, Reyes, Miyu, Sato, Tomohiro, Iwai, Kimichi, Suzuki, Satoshi, Maeda, Masaya, Sawamura
Publikováno v:
Science. 376:468-468
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ee653e7977fbc1ea988dc48bd52ee00
https://doi.org/10.1126/science.abq4856
https://doi.org/10.1126/science.abq4856
Publikováno v:
Science (New York, N.Y.). 369(6506)
Site selectivity and stereocontrol remain major challenges in C–H bond functionalization chemistry, especially in linear aliphatic saturated hydrocarbon scaffolds. We report the highly enantioselective and site-selective catalytic borylation of rem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::03343391a2416c988b29c4dad421d3b8
https://pubmed.ncbi.nlm.nih.gov/35482861
https://pubmed.ncbi.nlm.nih.gov/35482861
Implementation and performance of the artificial force induced reaction method in the GRRM17 program
Autor:
Yosuke Sumiya, Makito Takagi, Yu Harabuchi, Kanami Sugiyama, Kenichiro Saita, Kimichi Suzuki, Satoshi Maeda, Tomoya Ichino, Yuriko Ono
Publikováno v:
Journal of Computational Chemistry
This article reports implementation and performance of the artificial force induced reaction (AFIR) method in the upcoming 2017 version of GRRM program (GRRM17). The AFIR method, which is one of automated reaction path search methods, induces geometr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b199b39ba9f33e02856b10568431ee68
http://europepmc.org/articles/PMC5765425
http://europepmc.org/articles/PMC5765425
Publikováno v:
Journal of Computational Chemistry. 38:2213-2221
We propose a multistructural microiteration (MSM) method for geometry optimization and reaction path calculation in large systems. MSM is a simple extension of the geometrical microiteration technique. In conventional microiteration, the structure of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::350792bd5e5e2151078d3ae953e89b0f
https://doi.org/10.1002/jcc.24857
https://doi.org/10.1002/jcc.24857
Publikováno v:
RSC Advances. 7:9328-9337
Isomerization and keto–enol tautomerism reactions of the pyruvic acid molecule have been investigated using the multicomponent B3LYP (MC_B3LYP) methods, which can take account of the nuclear quantum effect (NQE) of a light nucleus, such as a proton
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::609aba84a74c7ac80605685f892c51f0
https://doi.org/10.1039/c6ra28271g
https://doi.org/10.1039/c6ra28271g
Publikováno v:
ICCS
H 2 dissociation on small aluminum cluster, Al 2 , is studied using our multicomponent quantum-mechanical (MC_QM) method, which can take account of the nuclear quantum effect (NQE) of light nucleus, such as proton and deuteron. We demonstrate that no
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94241bfd47760630229372e93eeb630e
https://doi.org/10.1016/j.procs.2017.05.180
https://doi.org/10.1016/j.procs.2017.05.180