Hitoshi Goto

Information Media Center, Toyohashi University of Technology
Professor
A02
A02-04
Research AreasComputational Chemistry, Chemoinformatics

Development of Crystal Potential of Metal Complex and Mechanism Analysis of Polymorphic Transition Phenomena

Keywords
Crystal Structure Prediction, Crystal Polymorph Search, Molecular Mechanics, Density Functional Theory, Conformational Space Search
Co-Researcher
Co-Investigator: Naofumi Nakayama (Conflex Corporation, Chief Researcher)
Co-Researcher: Shigeaki Obata (Conflex Corporation, Researcher)
Co-Researcher: Yasuhiro Ikabata(Information Media Center, Toyohashi University of Technology, Associate Professor)
Co-Researcher: Shinji Hamada(Toyohashi University of Technology, Researcher)

Research Outline

“Softcrystal” is a new materials whose a “hard” crystal structure easily changes to another one by specific low energy stimulation at room temperature, and the creation of innovative material functions that have never existed is expected by controlling its metastable states and their crystal polymorphic transitions. In this research, to build the theory for the formation mechanism and the transition phenomenon of this novel “soft crystal”, our research group develops the innovation technologies as follows:

(1) Construction of a crystal force field potential capable of precisely and promptly evaluating the molecular crystal structure formed by organometallic complexes.

(2) Development of an efficient crystal polymorphism search method that can find many meta-stable polymorphic states which is not observed experimentally but is plausible existence.

(3) Computational chemistry approaches for giving theoretical investigations of crystal phase transition phenomenon of “softcrystal” based on the meta-stable polymorphic states found and their transition dynamics simulation.

Generation of crystal polymorphic structures from a chemical formula
Prediction of transition pathway between polymorphic structures
Calculation of polymorphic transition energy and dynamics

Representative Achievements

  • Report on the sixth blind test of organic crystal structure prediction methods,
    Reilly, A. M.; Cooper, R. I.; Adjiman, C. S.; Bhattacharya, S.; Boese, A. D.; Brandenburg, J. G.; Bygrave, P. J.; Bylsma, R.; Campbell, J. E.; Car, R.; Case, D. H.; Chadha, R.; Cole, J. C.; Cosburn, K.; Cuppen, H. M.; Curtis, F.; Day, G. M.; DiStasio Jr, R. A.; Dzyabchenko, A.; van Eijck, B. P.; Elking, D. M.; van den Ende, J. A.; Facelli, J. C.; Ferraro, M. B.; Fusti-Molnar, L.; Gatsiou, C.-A.; Gee, T. S.; de Gelder, R.; Ghiringhelli, L. M.; Goto, H.; Grimme, S.; Guo, R.; Hofmann, D. W. M.; Hoja, J.; Hylton, R. K.; Iuzzolino, L.; Jankiewicz, W.; de Jong, D. T.; Kendrick, J.; de Klerk, N. J. J.; Ko, H.-Y.; Kuleshova, L. N.; Li, X.; Lohani, S.; Leusen, F. J. J.; Lund, A. M.; Lv, J.; Ma, Y.; Marom, N.; Masunov, A. E.; McCabe, P.; McMahon, D. P.; Meekes, H.; Metz, M. P.; Misquitta, A. J.; Mohamed, S.; Monserrat, B.; Needs, R. J.; Neumann, M. A.; Nyman, J.; Obata, S.; Oberhofer, H.; Oganov, A. R.; Orendt, A. M.; Pagola, G. I.; Pantelides, C. C.; Pickard, C. J.; Podeszwa, R.; Price, L. S.; Price, S. L.; Pulido, A.; Read, M. G.; Reuter, K.; Schneider, E.; Schober, C.; Shields, G. P.; Singh, P.; Sugden, I. J.; Szalewicz, K.; Taylor, C. R.; Tkatchenko, A.; Tuckerman, M. E.; Vacarro, F.; Vasileiadis, M.; Vazquez-Mayagoitia, A.; Vogt, L.; Wang, Y.; Watson, R. E.; de Wijs, G. A.; Yang, J.; Zhu, Q.; Groom, C. R.,
    Acta Crystallographica Section B 2016, 72 (4), 439-459.
    DOI: 10.1107/S2052520616007447
  • High-Speed Prediction of Crystal Structures for Organic Molecules,
    S. Obata, H, Goto, AIP Conference Proceedings 2015, 1649, 130-134.
    DOI: 10.1063/1.4913557
  • 結晶計算法によるアスピリン結晶の配座多形解析,
    S. Obata, H, Goto, J. Comput. Chem., Jpn 2008, 7 (4), 151-164.
    DOI: 10.2477/jccj.H2016

Publications

Category

Academic papers/reviewed

  1. “Photonic molecular trains: Soft-crystal polymerization of transformative lanthanide coordination centres”, P. P. F. Rosa, Y. Kitagawa, S. Shoji, H. Oyama, K. Imaeda, N. Nakayama, K. Fushimi, H. Uekusa, K. Ueno, H. Goto, *Y. Hasegawa, Nature Comm. in press. （領域内共同研究　A02-04 中山，A01公募植草，A03公募長谷川靖、北川）コウボ
  2. "Validation Study of QSAR/DNN Models Using the Competition Datasets" Y. Kato, S. Hamada, *H. Goto, Mol. Inf., 39, e1900154 (2020).
    DOI: 10.1002/minf.201900154
  3. "Charge mobility calculation of organic semiconductors without use of experimental single-crystal data" *H. Ishii, *S. Obata, N. Niitsu, S. Watanabe, H. Goto, K. Hirose, N. Kobayashi, T. Okamoto, J. Takeya, Sci. Rep., 10, 2524 (2020). (領域内共同研究　A02-04 小畑)
    DOI: 10.1038/s41598-020-59238-2
  4. "Computational Chemical Analysis of Ru(II)-Pheox Catalyzed Highly Enantioselective Intramolecular Cyclopropanation Reactions" Y. Nakagawa, N. Nakayama, H. Goto, I. Fujisawa, S. Chanthamath, K. Shibatomi, *S. Iwasa, Chirality, 31, 54-61 (2019). (領域内共同研究　A02-04 中山)
    DOI: 10.1002/chir.23033
  5. "Soft Crystal Force Field for Reproducing the Crystal Structures of Gold Isocyanide Complexes" N. Nakayama, S. Obata, *H. Goto, T. Seki, H. Ito, J. Comput. Chem., Jpn., 17, 155-157 (2018). （領域内共同研究　A02-01 伊藤肇）
    DOI: 10.2477/jccj.2018-0031
  6. "Ligand Exchange Reaction on a Ru(II)–Pheox Complex as a Mechanistic Study of Catalytic Reactions" Y. Nakagawa, Y. Imokawa, I. Fujisawa, N. Nakayama, H. Goto, S. Chanthamath, K. Shibatomi, *S. Iwasa, ACS Omega, 3, 11286-11289 (2018). (領域内共同研究　A02-04 中山)
    DOI: 10.1021/acsomega.8b01510

International conferences

  1. “Development of Organometallic Force Field for Soft Crystal”, Hitoshi Goto, 7th French-Japanese Workshop on Computational Methods in Chemistry, Strasbourg, France, 2 July 2018.
  2. “Approach to Soft Crystals: Toward Investigation of Their Phase Transition Mechanisms”, Hitoshi Goto, The Satellite International Symposium on Soft Crystals in Europe, Strasbourg, France, 5 July 2018.
  3. “Force field parameters for modeling the soft crystals of lanthanides (Nd, Eu, Gd, Tb, and Ho) complexes”, Naofumi Nakayama, Shigeaki Obata, Hitoshi Goto, Miki Hasegawa, 256th ACS National Meeting & Exposition, Boston, Massachsetts, USA, 19 Aug. 2018.
  4. “Theoretical and computational approach to functional design of molecular crystals”, Hitoshi Goto, CCS international symposium 2018, Univ. Tsukuba, 16 Oct. 2018.
  5. "Theoretical design of functional molecular crystals; a case of organic semiconductors" H. Goto, S. Obata, N. Niitsu, H. Ishii, N. Kobayashi, K. Hirose, T. Okamoto, J. Takeya (Invited), the 3rd EMN Meeting on Computation and Theory (Dubai, UAE, Nov. 6-9, 2017)
  6. “Replacing coarse-grained ligand on binding site by all-atom model”, Tenfu Suzumura, Hitoshi Goto, WATOC2017, Munich, Germany, 29 Aug. 2017.
  7. “Soft crystal force field for elucidation of crystal-crystal phase transition of gold isocyanide complexes”, Naofumi Nakayama, Shigeaki Obata, Yoshikazu Hori, Hitoshi Goto, Tomohiro Seki, Hajime Ito, 255th ACS National Meeting & Exposition, New Orleans, Louisiana, USA, 20 March 2018.
  8. “Theoretical design of functional molecular crystals; a case of organic semiconductors”, Hitoshi Goto, EMN Meeting on Computation and Theory 2017, Dubai, UAE, 8 Nov. 2017.
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Contact
gotoh [at] tut.jp