Zobrazeno 1 - 10
of 36
pro vyhledávání: '"Michio Katouda"'
Autor:
Kohjiro Tokutake, Aaron Morelos-Gomez, Ken-ichi Hoshi, Michio Katouda, Syogo Tejima, Morinobu Endo
Publikováno v:
Journal of Translational Medicine, Vol 21, Iss 1, Pp 1-11 (2023)
Abstract Background Colonoscopy is a useful as a cancer screening test. However, in countries with limited medical resources, there are restrictions on the widespread use of endoscopy. Non-invasive screening methods to determine whether a patient req
Externí odkaz:
https://doaj.org/article/2000123c4d944bc18dfb7b3f48882294
Autor:
Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama
Designing functional molecules is the prerogative of experts who have advanced knowledge and experience in their fields. To democratize automatic molecular design for both experts and non-experts, we introduce a generic open-sourced framework, ChemTS
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::226fdab77ef443625fe50ebf21a9d04f
https://doi.org/10.26434/chemrxiv-2023-mb880-v2
https://doi.org/10.26434/chemrxiv-2023-mb880-v2
Autor:
Yosuke Harashima, Hiroaki Koga, Zeyuan Ni, Takehiro Yonehara, Michio Katouda, Akira Notake, Hidefumi Matsui, Tsuyoshi Moriya, Mrinal Kanti Si, Ryu Hasunuma, Akira Uedono, Yasuteru Shigeta
Publikováno v:
2022 International Symposium on Semiconductor Manufacturing (ISSM).
Publikováno v:
Journal of Chemical Theory and Computation. 17(8):5419-5427
In order to accurately understand and estimate molecular properties, finding energetically favorable molecular conformations is the most fundamental task for atomistic computational research on molecules and materials. Geometry optimization based on
Autor:
Yosuke Harashima, Hiroaki Koga, Zeyuan Ni, Takehiro Yonehara, Michio Katouda, Akira Notake, Hidefumi Matsui, Tsuyoshi Moriya, Mrinal Kanti Si, Ryu Hasunuma, Akira Uedono, Yasuteru Shigeta
Publikováno v:
IEEE Transactions on Semiconductor Manufacturing. :1-1
Autor:
Ayaka Yamanaka, Rodolfo Cruz-Silva, Josue Ortiz-Medina, Aaron Morelos-Gomez, Yoshihiro Takizawa, Toru Noguchi, Takuya Hayashi, Auppatham Nakaruk, Morinobu Endo, Michiko Obata, Mauricio Terrones, Kenji Takeuchi, Michio Katouda, Syogo Tejima
Publikováno v:
Environmental Science & Technology. 53:6255-6263
Polyamide (PA) membranes comprise most of the reverse osmosis membranes currently used for desalination and water purification. However, their fouling mechanisms with natural organic matter (NOM) is still not completely understood. In this work, we s
Publikováno v:
Journal of computational chemistryREFERENCES. 42(3)
Optically active small organic molecules are computationally designed using the ChemTS python library developed by Tsuda and collaborators, which utilizes a combined Monte Carlo tree search (MCTS) and recurrent neural network model. Geometry optimiza
Publikováno v:
Chemical Physics Letters. 707:44-48
This study has proposed a Huckel theory-based extrapolation scheme for estimating the highest occupied molecular orbital (HOMO)-the lowest unoccupied molecular orbital (LUMO) gap of polymers without resorting to periodic boundary condition calculatio
Autor:
T. Kawakami, Kizashi Yamaguchi, Mitsuo Shoji, Mitsutaka Okumura, K. Miyagawa, Syusuke Yamanaka, Takahito Nakajima, Hiroshi Isobe, Kazuhiko Nakatani, Michio Katouda
Publikováno v:
Chemical Physics Letters. 705:85-91
Relative stability between manganese hydroxide (H2O)2(OH)4Mn(IV) OH (1) and manganese oxo (H2O)3(OH)3Mn(IV) O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG C
Autor:
Mitsuo Shoji, Satoru Yamada, Kizashi Yamaguchi, Hiroshi Isobe, Shusuke Yamanaka, Takashi Kawakami, Michio Katouda, Takahito Nakajima
Publikováno v:
Molecular Physics. 116:717-745
Possible mechanisms for water cleavage in oxygen evolving complex (OEC) of photosystem II (PSII) have been investigated based on broken-symmetry (BS) hybrid DFT (HDFT)/def2 TZVP calculations in combination with available XRD, XFEL, EXAFS, XES and EPR