Research theme for competitive and other funds (13):
2008 - 現在 分子軌道法を用いたナノマテリアル内での化学反応に関する研究
2008 - 現在 分子内プロトン移動反応に関する理論的研究
2004 - 現在 高次元アルゴリズムによる分子構造最適化の研究
2016 - 2019 Theoretical Study on Relation of Base sequence and Electronic Structures toward Elucidation of Mechanism of DNA Electric Conductivity.
2007 - 2010 タンパク質フォールデイングに関する理論的研究
2002 - 2007 Theoretical Study on the Protein Folding
2007 - 分子内プロトン移動反応に関する理論的研究
2001 - 2006 抗不安薬の理論的研究
2001 - 2006 Theoretical Study on Minor Tranquilizer
2001 - 高次元アルゴリズムによる分子構造最適化
一次元高分子の非経験的結晶軌道計算
Non-empirical crystal orbital calculations on one-dimensional polymers
Toward durg design by Hamiltonian algorithm
Show all
Papers (108):
Shin-ichi Nagaoka, Yoshinori Yamasaki, Hiroyuki Teramae, Umpei Nagashima, Tatsunobu Kokubo. Addition to “Practical Training in Simple Hückel Theory: Matrix Diagonalization via Tridiagonalization, Cyclobutadiene, and Visualization of Molecular Orbitals”. Journal of Chemical Education. 2020. 97. 8. 2373-2374
Chika Nanzan, Yorimasa Takazawa, Mitsuaki Suzuki, Hiroyuki Teramae, Tomomi Sakata. Luminescent properties of a polymeric copper(I)-bromide complex in a PMMA film. Jpn. J. Appl. Phys. 2020. 59. 7. 077001
T. Kokubo, S. Nagaoka, H. Teramae, U.Nagashima:. For a Super-High-Speed Cluster Type Parallel Computer (K Computer), Acceleration of General-Purpose Molecular Dynamics Program LAMMPS. J. Comput. Chem. Jpn. 2020. 18. 4. 169-175
Shin ichi Nagaoka, Naofumi Nakayama, Hiroyuki Teramae, Umpei Nagashima. Correlations of computational ionization energy with experimental oxidation potential and with antioxidant efficiencies in catechins. Chemical Physics. 2019. 522. 77-83
Hiroyuki Teramae, Yuriko Aoki. Ab initio electronic structure calculation of polymononucleotide, a model of B-type DNA. AIP Conference Proceedings. 2018. 2040
Teramae Hiroyuki, Maruo Y. Yasuko. Theoretical study on the hydration structures of ethanolamine and its dimer. Proceedings of the Symposium on Chemoinformatics. 2014. 2014. P01-P01
Hiroyuki Teramae, Yasuko Y. Maruo. Theoretical study on the reaction mechanism of formation of FLUORAL-P and lutidine derivatives. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 2012. 243