Zobrazeno 1 - 10
of 200
pro vyhledávání: '"Shusuke Yamanaka"'
Publikováno v:
Molecules, Vol 19, Iss 9, Pp 13358-13373 (2014)
We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electr
Externí odkaz:
https://doaj.org/article/ae4388271f5843908c3e5d31587cc0fd
Autor:
Colin K. Kitakawa, Tomohiro Maruyama, Jinta Oonari, Yuki Mitsuta, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi, Shusuke Yamanaka
Publikováno v:
Molecules, Vol 24, Iss 4, p 821 (2019)
We applied our analysis, based on a linear response function of density and spin density, to two typical transition metal complex systems-the reaction centers of P450, and oxygen evolving center in Photosystem II, both of which contain open-shell tra
Externí odkaz:
https://doaj.org/article/4c6af32c2a124c75989316852402837f
Publikováno v:
International Journal of Molecular Sciences, Vol 19, Iss 4, p 937 (2018)
We present a new approach for automated exploration of free energy landscapes on the basis of the umbrella integration (UI) method. The method to search points in the landscape relies on the normal distributions and gradients of the potential of mean
Externí odkaz:
https://doaj.org/article/87df893eeb444a27a481492f8b859b5f
Publikováno v:
International Journal of Molecular Sciences, Vol 17, Iss 11, p 1779 (2016)
We present the linear response function of bond-orders (LRF-BO) based on a real space integration scheme for molecular systems. As in the case of the LRF of density, the LRF-BO is defined as the response of the bond order of the molecule for the virt
Externí odkaz:
https://doaj.org/article/d69ddd09f924425785735407a2b902a4
Autor:
Yuhki Ishimaru, Koji Fujimaru, Tamao Ishida, Makoko Tokunaga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
Publikováno v:
Chemistry Letters; Apr2024, Vol. 53 Issue 4, p1-5, 5p
Publikováno v:
Chemistry Letters. 52:317-321
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5fbcb0d1ecd58a658f5c1695db4adf1
https://doi.org/10.1246/cl.230091
https://doi.org/10.1246/cl.230091
Autor:
Yasutaka Hamada, Yuki Mishima, Tomohisa Yonemori, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura
Publikováno v:
Chemistry Letters; Dec2023, Vol. 52 Issue 12, p861-864, 4p
Publikováno v:
Chemistry Letters.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4adae4d4015b806242e378a002eb0a26
https://doi.org/10.1246/cl.230122
https://doi.org/10.1246/cl.230122
Publikováno v:
Bulletin of the Chemical Society of Japan.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::244485ba00ca0567f664b538576ccf81
https://doi.org/10.1246/bcsj.20230038
https://doi.org/10.1246/bcsj.20230038
Autor:
Mitsutaka Okumura, Shusuke Yamanaka, Hisao Yoshida, Akihide Hayashi, Takashi Kawakami, Akira Yamamoto, Yoshinori Ato
Publikováno v:
Chemistry Letters. 50:1329-1332
A machine learning potential that can describe the ethylene hydrogenation reaction on Pt surface has been developed. Using the obtained potential, path integral molecular dynamics of hydrogen on Pt...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28715b685aa30edaac74a1a8e204f6ff
https://doi.org/10.1246/cl.210137
https://doi.org/10.1246/cl.210137