Zobrazeno 1 - 10 of 23 pro vyhledávání: '"Shigeaki Obata"'
1
Computational Studies for Crystal Structures of Helicate Lanthanide Complexes Based on X-ray Analyses
Autor: Hideyuki Tanaka, Hitomi Ohmagari, Yudai Inazuka, Shigeaki Obata, Miki Hasegawa, Masahiro Hijikata, Naofumi Nakayama, Masako Kato, Daisuke Saito, Hitoshi Goto, Kazuo Ohta
Publikováno v: Bulletin of the Chemical Society of Japan. 94:2973-2981
Computational approach to elucidate the phase transitions in lanthanide complexes will support to understand their electronic structure changes by weak stimuli such as gas adsorptions. There are no...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a84afa26538ec3fcff353bc0c23f7254
https://doi.org/10.1246/bcsj.20210339
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6
Charge mobility calculation of organic semiconductors without use of experimental single-crystal data
Autor: Nobuhiko Kobayashi, Shigeaki Obata, Hiroyuki Ishii, Naoyuki Niitsu, Jun Takeya, Shun Watanabe, Hitoshi Goto, Kenji Hirose, Toshihiro Okamoto
Publikováno v: Scientific Reports, Vol 10, Iss 1, Pp 1-10 (2020)
Scientific Reports
Prediction of material properties of newly designed molecules is a long-term goal in organic electronics. In general, it is a difficult problem, because the material properties are dominated by the unknown packing structure. We present a practical me
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95f3419601779a218cf16b696b0d4d7b
https://tsukuba.repo.nii.ac.jp/records/2001595
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7
Preferable Molecular Orientation of Poly(3-hexylthiophene) on Self-Assembled Monolayers: Molecular Dynamics Simulation
Autor: Shigeaki Obata, Yukihiro Shimoi
Publikováno v: Molecular Crystals and Liquid Crystals. 578:33-36
Using molecular dynamics simulations, we theoretically investigate the molecular orientation of poly(3-hexylthiophene) (P3HT) on hydrophobic and hydrophilic self-assembled monolayers (SAMs). In particular, we study the effects of roughness at the SAM
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::87d4df665ada57ab590887b58d3c30ae
https://doi.org/10.1080/15421406.2013.803416
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8
Report on the sixth blind test of organic crystal structure prediction methods
Autor: Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt
Publikováno v: Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecul
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0eb079431c87879fc6156350d86a5525
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10
Dynamic Behavior of Carbon Nanotube and Bio-/Artificial Surfactants Complexes in an Aqueous Environment
Autor: Shigeaki Obata, Kazumasa Honda
Publikováno v: The Journal of Physical Chemistry C. 115:19659-19667
We examined the characteristics and behaviors of the carbon nanotube (CNT) and surfactants complexes in an aqueous environment using computational techniques to elucidate the effects of surfactants used to disperse the CNTs in toxicity studies of CNT
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e41df5b16b29bd04f7b49593c3b50b2a
https://doi.org/10.1021/jp2072809
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