Ibaraki University's
Graduate School of Science and Engineering (Science)
Department of Science (Chemistry Course)


Seiji Mori

Other affiliation / position

  1. Frontier Research Center for Applied Atomic Sciences


  1. JSPS Predoctoral fellow 1996-1998
  2. JSPS Postdoctoral fellow 1998-2000
  3. Emory University, USA Postdoctoral fellow, 1998-2000
  4. Ibaraki University Department of Environmental Science, College of Science Assistant Professor 2000/10/01-2001/03/31
  5. Ibaraki University Department of Environmental Science, College of Science Associate Professor 2001/04/01-2005/03/31
  6. Ibaraki University College of Science Associate Professor 2005/04/01-2007/03/31
  7. Mindanao Institute of Technology-Iligan Institute of Technology 理学部 Visiting professor 2005/07-2005/09
  8. JSPS-DAAD exchange fellow 2005/09-Present
  9. Emory University, Atlanta, GA, USA Cherry L. Emerson center visiting fellow 2006/06-2006/07
  10. Ibaraki University College of Science Associate professor 2007/04/01-2012/03/31
  11. Ibaraki University College of Science Professor 2012/04/01-Present
  12. Ibaraki University College of Science Chairperson of Chemistry Domain 2014/04/01-2015/03/31
  13. Ibaraki University Assistant Vice President 2015/04/01-2017/03/31
  14. Graduate School of Science and Engineering, Ibaraki University Institute of Quantum Beam Science Deputy Director 2018/04/01-Present

Academic background

  1. The University of Tokyo Graduate School, Division of Science Chemistry Doctor course 1998 Completed Japan
  2. Tokyo Institute of technology Graduate School of Information Science and Engineering Chemistry Master course 1995 Completed
  3. Tokyo Institute of Technology Faculty of Science 化学科 1993 Graduated

Academic degrees

  1. Ph.D. The University of Tokyo
  2. M. Sc. Tokyo Institute of Technology

Current state of research and teaching activities

Physical chemistry(chemical thermodynamics, quantum chemistry), computational chemistry, organometallic chemistry, and basic chemistry experiments (microscale chemistry)
Computational Chemistry
1. Theoretical studies on in biological reaction mcehanisms.
2. Theoretical calculations on organic and organometallic reactions.
3. Theoretical studies on Stereoselective organometallic reactions

Research Areas

  1. Computational/theoretical chemistry
  2. Theoretical Organic Chemistry
  3. theoretical inorganic chemistry
  4. computational biochemistry

Research keywords

  1. metal catalyst, iron, prostanoids, cytochrome P450, prostaglandins, reaction mechanisms, molecular orbital calculations, density functional calculations, QM/MM calculations, docking simulations

Subject of research

  1. theoretical studies on biosyntheses of prostanoids プロスタノイド類の生合成反応機構について計算化学的手法を用いて検討している。 2006/04-Present
  2. Role of metal species in biology interaction between metal ion species and biological molecules 2001-Present
  3. Rational design of new organic synthetic reactions 高精度計算化学を用いた光学活性触媒の設計 1995-Present
  4. Reaction Mechanism of Organometallic Aggregates Reaction mechanisms of lithium organocuprate reactions were investigated with the aid of quantum mechanical calculations 1995-2006/08


  1. Advances in Medicine and Biology, Volume 15 T.K.Yanai,S.Mori Nova Science Publishers 2011/07 978-1-61122-467-2 Mechanistic Insights into Prostanoid Transformations Catalyzed by Cytochrome P450. Prostacyclin and Thromboxane Biosynthesis
  2. 量子物理化学入門 寺阪利孝,森 聖治 三共出版 2007
  3. 有機化学概説 Paula Y. Bruice著,大船,香月,西郷,富岡監訳 化学同人 2006/09 1,2,3章訳
  4. 第5版 実験化学講座,「計算化学」 森 聖治、中村栄一 丸善 2004
  5. ブルース有機化学(上)第4版 化学同人 2004/10 1,2章分担訳


  1. Research paper (scientific journal) Joint Combined Theoretical and Experimental Studies of Nickel-Catalyzed Cross-Coupling of Methoxyarenes with Arylboronic Esters via C–O Bond Cleavage Martin C. Schwarzer, Ryosuke Konno, Takayuki Hojo, Akimichi Ohtsuki, Keisuke Nakamura, Ayaka Yasutome, Hiroaki Takahashi, Toshiaki Shimasaki, Mamoru Tobisu, Naoto Chatani, and Seiji Mori J. Am. Chem. Soc. American Chemical Society 139/ 30, 10347-10358 2017/07/04 10.1021/jacs.7b04279
  2. Research paper (scientific journal) Joint Exploring Full Catalytic Cycle of Rhodium(I)-BINAP Catalyzed Isomerisation of Allylic Amines: A Graph Theoretical Approach of Path Optimisation Takayoshi Yoshimura, Satoshi Maeda,* Tetsuya Taketsugu, Masaya Sawamura, Keiji Morokuma,* Seiji Mori Chemical Science RSC publishing 8/ 6, 4475-4488 2017/04 10.1039/C7SC00401J We explored the reaction mechanism of the cationic rhodium(I)–BINAP complex catalysed isomerisation of allylic amines using the artificial force induced reaction method with the global reaction route mapping strategy, which enabled us to search for various reaction paths without assumption of transition states. The entire reaction network was reproduced in the form of a graph, and reasonable paths were selected from the complicated network using Prim’s algorithm. As a result, a new dissociative reaction mechanism was proposed. Our comprehensive reaction path search provided rationales for the E/Z and S/R selectivities of the stereoselective reaction.
  3. Research paper (scientific journal) Joint Facile Estimation of Catalytic Activity and Selectivities in Copolymerization of Propylene Oxide with Carbon Dioxide Mediated by Metal Complexes with Planar Tetradentate Ligand Takahiro Ohkawara, Kohei Suzuki, Koji Nakano, Seiji Mori, and Kyoko Nozaki J. Am. Chem. Soc. 136/ 30, 10728–10735 2014/07/15 10.1021/ja5046814 Mechanistic studies were conducted to estimate (1) catalytic activity for PPC, (2) PPC/CPC selectivity, and (3) PPC/PPO selectivity for the metal-catalyzed copolymerization of propylene oxide with carbon dioxide [PPC: poly(propylene carbonate); CPC = cyclic propylene carbonate; PPO: poly(propylene oxide)].
  4. Research paper (scientific journal) Joint Theoretical Studies of Rhodium-Catalyzed Borylation of Nitriles through Cleavage of Carbon-Cyano Bonds Hirotaka Kinuta, Hiroaki Takahashi, Mamoru Tobisu, Seiji Mori, and Naoto Chatani Bull. Chem. Soc. Jpn 87/ 6, 655-669 2014/04/07 10.1246/bcsj.20130332 Rhodium(I)-catalyzed borylation of nitriles is investigated theoretically, using the density functional theory method, to clarify the reaction mechanism, including the formation process of the catalytically active species, carbon-carbon bond cleavage, and the effect of an amine additive. The initial step in this reaction is the formation of a borylrhodium(I) species, in which the rhodium center carries a significant negative charge. The most energetically favorable pathway for carbon-carbon bond cleavage involves the insertion of a cyano group into borylrhodium(I) to form an iminoacyl intermediate, followed by extrusion of boryl isocyanide (iminoacyl mechanism). The calculation suggests that DABCO can react with coproduced reactive boron species, such as boryl chloride and boryl isocyanide, to form stable adducts, lowering the energy of the entire reaction system. In addition, the chemoselectivities among C-CN, C-Br, and C-Cl bonds observed in experimental studies are in good agreement with the calculated activation energies required for these bond activation processes.
  5. Research paper (scientific journal) Joint Density Functional Studies on Isomerization of Prostaglandin H2 to Prostacyclin Catalyzed by Cytochrome P450 Tetsuya K. Yanai, Seiji Mori Chem. Eur. J. 15/ 17, 4464-4473 2009/04/20 At the double: DFT studies on the biosynthesis of prostacyclin (PGI2, see scheme) from prostaglandin H2 (PGH2) show two reaction mechanisms through two different oxidation states, an FeIV-porphyrin intermediate and an FeIII-porphyrin pi-cation radical, followed by a proton-coupled electron-transfer process. Reaction mechanisms for the isomerization of prostaglandin H2 to prostacyclin catalyzed by cytochrome P450 are investigated by the unrestricted Becke's three-parameter plus Lee-Yang-Parr density functional level of theory. The results show that the homolytic OO bond cleavage of endoperoxide in prostaglandin H2 is the rate-limiting step and that the isomerization proceeds through proton-coupled electron transfer. We located two reaction pathways through an FeIV-porphyrin intermediate and an FeIII-porphyrin pi-cation radical intermediate.

Research presentations

  1. Oral presentation(invited, special) Mechanistic Insights into MetalCatalyzed Highly Selective Organic Transformation Reactions 22nd International Annual Symposium on Computational Science and Engineering 2018/08/02
  2. Oral presentation(invited, special) Mechanistic Insights into Metal-Catalyzed Highly Selective Organic Transformation Reactions The 28th Canadian Symposium on Theoretical and Computational Chemistry (CSTCC 2018) 2018/07/15 URL
  3. Oral presentation(invited, special) Mechanistic Insights Into Transition Metal-Catalyzed Molecular Activation Reactions 8th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC-8) 2017/12/15 URL
  4. Oral presentation(general) Graph theory approach in exploration of reaction path networks: Rh(I)BINAP-catalyzed isomerization of allylic amine 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) 2017/08/28
  5. Oral presentation(invited, special) Computational Studies of Biosyntheses of Prostaglandins and Related Signaling Compounds 6th Georgian Bay International Conference on Bioinorganic Chemistry (CANBIC-6) 2017/05/23


  1. BCSJ award 2014/06
  2. Emerson Center Visiting Fellowship Awards, Emory University, Atlanta, GA, USA 2006
  3. Young Scholar lectureship of the Chemical Society of Japan 2001

Alloted class

  1. Physical chemistry II
  2. General chemistry I
  3. 物理化学演習実験Ⅰ
  4. 量子・計算化学
  5. 自然科学の概観

Memberships of academic societies

  1. Chemical Society of Japan
  2. American Chemical Society
  3. Japan Society for Molecular Science 2005-Present
  4. The Society of Synthetic Organic Chemistry, Japan
  5. Society of Computer Chemistry, Japan

Committee Career

  1. 水戸市国際交流協会 評議員 2015/06-2017/06/23
  2. 茨城県国際交流協会 評議員 2015/06/01-2017/05