Obata Shigeaki

オバタシゲアキ | Obata Shigeaki

Research field (3)： High-performance computing , Organic functional materials , Structural/physical organic chemistry

Research keywords (6)： Molecular Simulation , Parallel Computing , Polymorphic Transition , Crystal Structure Prediction , Crystal Calculation , Computational Chemistry

Papers (16)：

Naofumi Nakayama, Masahiro Hijikata, Hitomi Ohmagari, Hideyuki Tanaka, Yudai Inazuka, Daisuke Saito, Shigeaki Obata, Kazuo Ohta, Masako Kato, Hitoshi Goto, et al. Computational Studies for Crystal Structures of Helicate Lanthanide Complexes Based on X-ray Analyses. Bulletin of the Chemical Society of Japan. 2021. 94. 12. 2973-2981
Yohei UTSUMI, Daiki UMEDA, Koji OKUWAKI, Shigeaki OBATA, Naofumi NAKAYAMA, Hitoshi GOTO, Takayuki FURUISHI, Kaori FUKUZAWA, Etsuo YONEMOCHI. Improving the Accuracy of Crystal Structure Prediction Using FMO Crystal Energy: An Example of Target XXIII. Journal of Computer Chemistry, Japan. 2021. 20. 3. 92-93
Shigeaki OBATA, Naofumi NAKAYAMA, Hitoshi GOTO. Crystal Structure Prediction; From the Present to the Future. Nihon Kessho Gakkaishi. 2020. 62. 4. 260-268
Hiroyuki Ishii, Shigeaki Obata, Naoyuki Niitsu, Shun Watanabe, Hitoshi Goto, Kenji Hirose, Nobuhiko Kobayashi, Toshihiro Okamoto, Jun Takeya. Charge mobility calculation of organic semiconductors without use of experimental single-crystal data. SCIENTIFIC REPORTS. 2020. 10. 1
Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, et al. Report on the sixth blind test of organic crystal structure prediction methods. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS. 2016. 72. 439-459

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MISC (12)：

Niitsu N., Nakayama N., Watanabe S., Okamoto T., Takeya J., Wang Y., Mitani M., Tsurumi J., Ishii H., Kobayashi N., et al. Investigation of structure of organic semiconductors using machine learning II. Meeting Abstracts of the Physical Society of Japan. 2018. 73. 0. 1313-1313
Obata Shigeaki. Crystal structure predictions of organic semiconductors using molecular simulations. Meeting Abstracts of the Physical Society of Japan. 2018. 73. 0. 1239-1239
Shigeaki Obata, Mitsuaki Sato, Hitoshi Goto. Theoretical crystal structure prediction for organic molecules. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2014. 248
Obata S., Niitsu N., Miura T., Shimoi Y. Theoretical prediction of crystal structures of oligoacenes using a molecular force field. Meeting Abstracts of the Physical Society of Japan. 2013. 68. 0. 757-757
Shigeaki Obata, Hitoshi Goto. Potential energy profile of polymorphic transformation in aspirin crystal. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2012. 243

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Books (1)：

Modern methods for theoretical physical chemistry of biopolymers
Elsevier 2006 ISBN:9780444522207

Professional career (1)：

博士(工学) (豊橋技術科学大学)

Awards (1)：

2004/12 - 日本化学会情報化学部会第27回情報化学討論会ポスター賞

Association Membership(s) (2)：

応用物理学会 , 日本化学会

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