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Computational chemistry studies of chemical reactions of complex molecular systems

Research Project

Project/Area Number 24245005
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKyoto University

Principal Investigator

MOROKUMA Keiji  京都大学, 福井謙一記念研究センター, シニアアーリサーチフェロー (40111083)

Co-Investigator(Renkei-kenkyūsha) MAEDA Satoshi  北海道大学, 理学研究院, 准教授 (60584836)
IRLE Stephan  名古屋大学, 大学院理学研究科, 教授 (00432336)
Project Period (FY) 2012-10-31 – 2015-03-31
Project Status Completed (Fiscal Year 2014)
Budget Amount *help
¥43,680,000 (Direct Cost: ¥33,600,000、Indirect Cost: ¥10,080,000)
Fiscal Year 2014: ¥11,700,000 (Direct Cost: ¥9,000,000、Indirect Cost: ¥2,700,000)
Fiscal Year 2013: ¥15,990,000 (Direct Cost: ¥12,300,000、Indirect Cost: ¥3,690,000)
Fiscal Year 2012: ¥15,990,000 (Direct Cost: ¥12,300,000、Indirect Cost: ¥3,690,000)
Keywords計算化学 / 化学反応 / 反応経路探索 / 炭素ナノ構造 / 生体反応機構 / 理論化学 / ポテンシャル面 / 触媒反応 / 計算科学 / 反応動力学
Outline of Final Research Achievements

In order to make further development of theoretical and computational studies of chemical reactions of complex molecular systems, this year studies of the following topics have been performed. 1.Development and applications of the automatic reaction path search method, the GRRM strategy. 2.Chemical reactions of excited electronic states of complex molecular systems. 3.Mechanism and control of homogenous catalytic reaction systems. 4.Mechanism and control of the growth and reaction of carbon nano structures. 5.Mechanism of chemical reactions of biomolecular systems using the ONIOM method

Report

(4 results)
  • 2014 Annual Research Report   Final Research Report ( PDF )
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • Research Products

    (63 results)

All 2015 2014 2013 Other

All Journal Article (24 results) (of which Peer Reviewed: 24 results,  Acknowledgement Compliant: 11 results,  Open Access: 1 results) Presentation (33 results) (of which Invited: 33 results) Remarks (6 results)

  • [Journal Article] The ONOIM Method and its Applications2015

    • Author(s)
      L. W. Chung, W. M. C. Sameera, R. Ramozzi, A. J. Page, M. Hatanaka, G. P. Petrova, T. V. Harris, X. Li, Z. Ke, F. Liu, H.-B. Li, L. Ding, and K. Morokuma
    • Journal Title

      Chem. Rev.

      Volume: 115 Issue: 12 Pages: 1-119

    • DOI

      10.1021/cr5004419

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin-Flip Time Dependent Density Functional Study2015

    • Author(s)
      M. Isegawa and K. Morokuma
    • Journal Title

      J. Phys. Chem. A

      Volume: 119 Issue: 18 Pages: 1-9

    • DOI

      10.1021/jp511474f

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Positive Effect of Water in Asymmetric Direct Aldol Reactions with Primary-Amine Organocatalyst: Experimental and Computational Studies2015

    • Author(s)
      S A. Moteki, K. Nakayama, H.-B. Li, G. Petrova, S. Maeda, K. Morokuma, and K. Maruoka
    • Journal Title

      Chem. Asian J.

      Volume: 10 Issue: 10 Pages: 1-6

    • DOI

      10.1002/asia.201500078

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method2014

    • Author(s)
      Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma
    • Journal Title

      Journal of Computational Chemistry

      Volume: 35 Issue: 2 Pages: 166-173

    • DOI

      10.1002/jcc.23481

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] sp3-sp2 vs sp3-sp3 C-C Site-Selectivity in Rh-Catalyzed Ring Opening of Benzocyclobutenol: A DFT Study2014

    • Author(s)
      Lina Ding, Naoki Ishida, Masahiro Murakami, and Keiji Morokuma
    • Journal Title

      Journal of the American Chemical Society

      Volume: 136 Issue: 1 Pages: 169-178

    • DOI

      10.1021/ja407422q

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study2014

    • Author(s)
      L. Ding, L. W. Chung, and K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 10 Issue: 2 Pages: 668-675

    • DOI

      10.1021/ct400982r

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Predicting pathways for terpene formation from first principles - routes to known and new sesquiterpenes2014

    • Author(s)
      Miho Isegawa, Satoshi Maeda, Dean J. Tantillo, and Keiji Morokuma
    • Journal Title

      Chemical Science

      Volume: 5 Issue: 4 Pages: 1555-1560

    • DOI

      10.1039/c3sc53293c

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The origin of enantioselectivity for intramolecular Friedel-Crafts reaction catalyzed the supramolecular Cu / DNA catalyst complex2014

    • Author(s)
      G. P. Petrova, Z. Ke, S. Park, H. Sugiyama and K. Morokuma
    • Journal Title

      Chem. Phys. Lett.

      Volume: 600 Pages: 87-95

    • DOI

      10.1016/j.cplett.2014.03.060

    • NAID

      120005439185

    • Related Report
      2014 Annual Research Report 2013 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Asymmetric phase-transfer catalysis with homo- and heterochiral quaternary ammonium salts: a theoretical study2014

    • Author(s)
      G. P. Petrova, H.-B. Li, K. Maruoka and K. Morokuma,
    • Journal Title

      J. Phys. Chem.

      Volume: 118 Issue: 19 Pages: 5154-5167

    • DOI

      10.1021/jp501520g

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Graphene Nucleation on a Surface-Molten Copper Catalyst: Quantum Chemical Molecular Dynamics Simulations2014

    • Author(s)
      H-B. Li, A. J. Page, C. Hettich, B. Aradi, C. Koehler, T. Frauenheim, S. Irle and K. Morokuma
    • Journal Title

      Chem. Sci.

      Volume: 5 Issue: 9 Pages: 3493-3500

    • DOI

      10.1039/c4sc00491d

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Ab initio reaction pathways for photodissociation and isomerization of nitromethane on four singlet potential energy surfaces with three roaming paths2014

    • Author(s)
      Miho Isegawa, Fengyi Liu, Satoshi Maeda, and Keiji Morokuma
    • Journal Title

      The Journal of Chemical Physics

      Volume: 140 Issue: 24

    • DOI

      10.1063/1.4883916

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] A Theoretical Study on the UVR8 Photoreceptor: Sensing Ultraviolet-B by Tryptophan and Dissociation of Homodime2014

    • Author(s)
      X. Li, L. W. Chung, K. Morokuma and G. Li
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 10 Issue: 8 Pages: 3319-3330

    • DOI

      10.1021/ct5003362

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways2014

    • Author(s)
      Miho Isegawa, Fengyi Liu, Satoshi Maeda, and Keiji Morokuma
    • Journal Title

      The Journal of Chemical Physics

      Volume: 141 Issue: 15

    • DOI

      10.1063/1.4897633

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Exploring the reaction coordinates for f-f emission and quenching of lanthanide complexes – thermo-sensitivity of terbium(III) luminescence2014

    • Author(s)
      M. Hatanaka and K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 10 Issue: 10 Pages: 4184-4188

    • DOI

      10.1021/ct500668n

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study2014

    • Author(s)
      L. Ding, L. W. Chung, K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp

      Volume: 10 Pages: 668675-668675

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Asymmetric phase-transfer catalysis with homo- and heterochiral quaternary ammonium salts: a theoretical study2014

    • Author(s)
      G. P. Petrova, H.-B. Li, K. Maruoka, K. Morokuma,
    • Journal Title

      J. Phys. Chem. B

      Volume: 0

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Revealing the Dual Role of Hydrogen for Defect Healing and Growth Inhibition In Polycyclic Aromatic Hydrocarbon Formation with QM/MD Simulations2013

    • Author(s)
      H.-B. Li, A. J. Page, S. Irle, K. Morokuma
    • Journal Title

      J. Phys. Chem. Lett.

      Volume: 4 Issue: 14 Pages: 23232327-23232327

    • DOI

      10.1021/jz400925f

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction2013

    • Author(s)
      Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma
    • Journal Title

      Zeitschrift fur Physikalische Chemie

      Volume: 227 Pages: 1421-1433

    • DOI

      10.1524/zpch.2013.0401

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] CASPT2 Study of Photodissociation Pathways of Ketene2013

    • Author(s)
      Hongyan Xiao, Satoshi Maeda, and Keiji Morokuma
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 117 Issue: 32 Pages: 7001-7008

    • DOI

      10.1021/jp312719a

    • Related Report
      2013 Annual Research Report 2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Automated search for minimum energy conical intersection geometries between the lowest two singlet states S0/S1-MECIs by the spin-flip TDDFT method2013

    • Author(s)
      Y. Harabuchi, S. Maeda, T. Taketsugu, N. Minezawa, K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 9 Issue: 9 Pages: 4116-41423

    • DOI

      10.1021/ct400512u

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of Mukaiyama-Aldol Reaction Catalyzed by Water-Tolerant Lanthanide Lewis Acid2013

    • Author(s)
      M. Hatanaka, K. Morokuma,
    • Journal Title

      J. Am. Chem. Soc.

      Volume: 135 Issue: 37 Pages: 1397213979-1397213979

    • DOI

      10.1021/ja407357c

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and -CASPT2 Study on the Photochromic Ring-Opening of Spiropyran2013

    • Author(s)
      F. Liu, Y, Kurashige, T. Yanai, K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 9 Issue: 10 Pages: 44624469-44624469

    • DOI

      10.1021/ct400707k

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Sampling of Transition States for Predicting Diastereoselectivity Using Automated Search Method - Aqueous Lanthanide-Catalyzed Mukaiyama Aldol Reaction2013

    • Author(s)
      Miho Hatanaka, Satoshi Maeda, and Keiji Morokuma
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 9 Issue: 7 Pages: 2882-2886

    • DOI

      10.1021/ct4002637

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Systematic Exploration of the Mechanism of Chemical Reactions: Global Reaction Route Mapping (GRRM) Strategy by the ADDF and AFIR Methods.2013

    • Author(s)
      Satoshi Maeda, Koichi Ohno, and Keiji Morokuma
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 15 Issue: 11 Pages: 3683-3701

    • DOI

      10.1039/c3cp44063j

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Presentation] Gas-Phase Photochemical and Homogenous Catalytic Reactions Explored Using the Automated Reaction Route Mapping (GRRM) Method2015

    • Author(s)
      Keiji Morokuma
    • Organizer
      American Chemical Society Semi-annual Meeting
    • Place of Presentation
      Denver, USA
    • Year and Date
      2015-03-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Exciting World of Theoretical Studies of Chemical Reactions - From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2015

    • Author(s)
      Keiji Morokuma
    • Organizer
      Argonne National Laboratory
    • Place of Presentation
      Argonne, USA
    • Year and Date
      2015-03-17
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Chemical Reactions of Complex Molecular Systems -- Discovery and Insights from Computational Studies,2015

    • Author(s)
      Keiji Morokuma
    • Organizer
      12th Fukui Institute Symposium
    • Place of Presentation
      京都
    • Year and Date
      2015-01-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Fascinating World of Theoretical Studies of Chemical Reaction--From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Hiroshima University
    • Place of Presentation
      広島
    • Year and Date
      2014-12-03
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] GRRM法を用いた複雑分子系の反応機構2014

    • Author(s)
      諸熊奎治
    • Organizer
      GRRM誕生十周年・GRRM14発表記念講演会
    • Place of Presentation
      東京
    • Year and Date
      2014-11-30
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems, Advanced Molecular Transformations by Organocatalysts2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      2nd International Conference and 7th Symposium on Organocatalysis
    • Place of Presentation
      東京
    • Year and Date
      2014-11-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      CRC-SU Joint International Symposium on Chemical Theory of Complex Systems: “Interplay between Theory and Experiments; New Trends in Catalysis”
    • Place of Presentation
      Stockholm, Sweden
    • Year and Date
      2014-10-31
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Japan-Russia Joint-Symposium on Chemical Theory for Complex Systems
    • Place of Presentation
      St. Petersburg, Russia
    • Year and Date
      2014-09-19
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular System2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      International Conference "Molecular Complexity in Modern Chemistry” (MCMC-2014)
    • Place of Presentation
      Moscow, Russia
    • Year and Date
      2014-09-16
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Quantum chemical molecular dynamics (QM/MD) simulations of nucleation, growth and healing processes of fullerenes, carbon nanotubes and graphenes2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      he 17th International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVII)
    • Place of Presentation
      福岡
    • Year and Date
      2014-09-07
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 複雑分子系のシミュレーション~生体分子の反応への応用とその周辺2014

    • Author(s)
      諸熊奎治
    • Organizer
      情報計算化学生物学会(CBI学会)講演会
    • Place of Presentation
      東京
    • Year and Date
      2014-07-29
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Multiscale Computational Approaches And Applications in Biochemistry And Biomaterials2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Annual Conference of Canadian Chemical Society
    • Place of Presentation
      Vancouver, Canada
    • Year and Date
      2014-06-04
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Exciting World of Theoretical Studies of Chemical Reactions - From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Swiss Chemical Society Lecture
    • Place of Presentation
      Lausanne, Switzerland
    • Year and Date
      2014-05-23
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theoretical Studies of Complex Molecular Systems. Methods and Applications2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Swiss Chemical Society Lecture
    • Place of Presentation
      Zurich, Switzerland
    • Year and Date
      2014-05-22
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theoretical Studies of Complex Molecular Systems. Methods and Applications,2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Swiss Chemical Society Lecture
    • Place of Presentation
      Basel, Switzerland
    • Year and Date
      2014-05-21
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Swiss Chemical Society Lecture
    • Place of Presentation
      Fribourg, Switzerland
    • Year and Date
      2014-05-20
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Exciting World of Theoretical Studies of Chemical Reactions - From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      Swiss Chemical Society Lecture
    • Place of Presentation
      Basel, Switzerland
    • Year and Date
      2014-05-19
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      2014 AATACC Seminar
    • Place of Presentation
      Canberra, Australia
    • Year and Date
      2014-05-01
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      2014 AATACC Seminar
    • Place of Presentation
      Sydney, Australia
    • Year and Date
      2014-04-29
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Exploring potential energy surfaces with GRRM automatic search strategy, Theory and Computation Provide Insights and Discovery on Chemical Reactions of Complex Molecular Systems2014

    • Author(s)
      Keiji Morokuma
    • Organizer
      2014 AATACC Seminar
    • Place of Presentation
      New Castle, NSW, Australia
    • Year and Date
      2014-04-28
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Chemical Theory of Complex Molecular Systems: Discovery and Insights from Computational Studies of Chemical Reactions,2014

    • Author(s)
      諸熊奎治
    • Organizer
      CRC‐EC Joint International Symposium on Chemical Theory for Complex Systems
    • Place of Presentation
      Atlanta, GA, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Exploring potential energy surfaces with GRRM automatic search strategy2013

    • Author(s)
      諸熊奎治
    • Organizer
      International Symposium on Organic Reaction Mechanism
    • Place of Presentation
      Shenzhen, China
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Development of Advanced Approaches to Potential Energy Landscaping for Fuel Cracking and Oxidation,2013

    • Author(s)
      諸熊奎治
    • Organizer
      US AFOSR symposium on combustion
    • Place of Presentation
      Arlington, VA, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] xciting World of Theoretical Studies of Chemical Reactions -- From Gas Phase Reactions to Catalysts, and Enzymatic Reactions2013

    • Author(s)
      諸熊奎治
    • Organizer
      Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC6)
    • Place of Presentation
      Gyeonju, Korea
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Theory Can Provide Insights Unavailable from Experiments in Catalysis,2013

    • Author(s)
      諸熊奎治
    • Organizer
      The Sixteenth International Symposium on Relations between Homogeneous and Heterogeneous Catalysis
    • Place of Presentation
      Sapporo, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Automatic exploration of potential energy surfaces for catalysis and other complex chemical reactions2013

    • Author(s)
      諸熊奎治
    • Organizer
      DOE Symposium on New Theoretical Concepts and Directions in Catalysis,
    • Place of Presentation
      Santa Barbara, CA, USA,
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Exciting World of Theoretical/Computational Studies of Chemical Reactions of Complex Chemical Systems2013

    • Author(s)
      諸熊奎治
    • Organizer
      CMSI International Symposium “Extending the power of computational materials sciences with K-computer”
    • Place of Presentation
      Tokyo, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Automatic exploration of reaction pathways in complex environments, Symposium on "Electronic Structure in Complex Environments2013

    • Author(s)
      諸熊奎治
    • Organizer
      Southeast Regional Meeting of the American Chemical Society
    • Place of Presentation
      Atlanta, GA, USA
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Complex Chemical Reaction Pathways Explored by Automatic Search Strategy2013

    • Author(s)
      諸熊奎治
    • Organizer
      th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry
    • Place of Presentation
      Nara, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] 反応経路自動探索法などを用いた化学反応の理論

    • Author(s)
      諸熊奎治
    • Organizer
      企業研究会 CAMMフォーラム
    • Place of Presentation
      東京
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] Multilevel simulations of biomolecular reactions

    • Author(s)
      諸熊 奎治
    • Organizer
      The second international symposium on large-scale computational sciences: Nnao- and bio-simulations. Japan Society and Technology Agency
    • Place of Presentation
      東京
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Automatic Search of Potential Energy Surfaces for Saddles and Intersectio

    • Author(s)
      諸熊 奎治
    • Organizer
      2013 Mesilla Chemistry Workshop on Dynamics for Chemical Reaction Pathways
    • Place of Presentation
      Las Cruces, NM, USA
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Fascinating World of Theory of Chemical Reaction

    • Author(s)
      諸熊 奎治
    • Organizer
      CRC International Symposium in Strasbourg: Chemical Theory of Complex Systems
    • Place of Presentation
      Strasbourg, France
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Remarks] Morokuma Group Web Page

    • URL

      http://kmweb.fukui.kyoto-u.ac.jp/top/index.html

    • Related Report
      2014 Annual Research Report
  • [Remarks] 京都大学福井謙一記念研究センター

    • URL

      http://www.fukui.kyoto-u.ac.jp

    • Related Report
      2014 Annual Research Report
  • [Remarks] Morokuma Group Web Page

    • URL

      http://kmweb.fukui.kyoto-u.ac.jp/top/index.html

    • Related Report
      2013 Annual Research Report
  • [Remarks] 京都大学福井謙一記念研究センター

    • URL

      http://www.fukui.kyoto-u.ac.jp

    • Related Report
      2013 Annual Research Report
  • [Remarks] Morokuma Group Web Page

    • URL

      http://kmweb.fukui.kyoto-u.ac.jp/top/index.html

    • Related Report
      2012 Annual Research Report
  • [Remarks] 京都大学福井謙一記念研究センター

    • URL

      http://www.fukui.kyoto-u.ac.jp

    • Related Report
      2012 Annual Research Report

URL: 

Published: 2012-11-27   Modified: 2019-07-29  

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