NAKAYAMA Akira 中山哲

Researcher Number	10422007
Other IDs	https://orcid.org/0000-0002-7330-0317
External Links
Affiliation (Current)	2026: 東京大学, 大学院工学系研究科(工学部), 教授
Affiliation (based on the past Project Information) *help	2019 – 2025: 東京大学, 大学院工学系研究科(工学部), 教授 2015 – 2018: 北海道大学, 触媒科学研究所, 准教授 2014: 北海道大学, 触媒化学研究センター, 准教授 2007 – 2012: Hokkaido University, 大学院・理学研究院, 助教 2006: 北海道大学, 大学院理学研究院, 助手
Review Section/Research Field	Principal Investigator Science and Engineering / Physical chemistry / Catalyst/Resource chemical process Except Principal Investigator Physical chemistry / Medium-sized Section 27:Chemical engineering and related fields / Science and Engineering / Broad Section D / Science and Engineering
Keywords	Principal Investigator 第一原理計算 / 第一原理シミュレーション / ReRAM / 抵抗変化型メモリ / 時間相関関数 / 量子ダイナミクス / 不揮発性抵抗変化メモリ / 酸化セリウム / 第一原理分子動力学法 / 不均一系触媒 … More / 同種粒子 / 量子流体 / 量子動力学 / 理論化学 / 液体ネオン / 液体水素 / クラスター展開法 / 量子液体 … More Except Principal Investigator バイオマス / 二酸化炭素 / 固体触媒 / 光異性化 / 円錐交差 / AIMD / 希ガス化合物 / 希ガスマトリックス / 解離性再結合反応 / 励起寿命 / 溶媒効果 / 非断熱遷移 / 励起状態 / 反応ダイナミックス / ポリオール / 増炭反応 / 水素 / 触媒 / カーボンニュートラル / 資源変換 / 触媒機能 / 無輻射失活 / 第一原理分子動力学 / ダイナミクス / シススチルベン / 振動励起 / 励起ポテンシャル曲面 / 反応経路 / 二光子吸収 / イオン化ポテンシャル / スピン軌道相互作用 / ab initio分子動力学 / SF-TDDFT / 励起状態ダイナミクス / スチルベン / スピン反転時間依存密度汎関数法 / 励起ダイナミクス / 光励起緩和 / 光異性化反応 / ab initio / モンテカルロ / Abinitio / 量子古典混合 / 非調和効果 / 振動分光 / マトリックス効果 / 状態平均MCSCF法 / DNA塩基の光安定性 / シトシン / AIMD法 / 水素分子生成 / QM/MM / 多次元トンネル効果 / WKB近似 / 同位体効果 / トンネル効果 / 基本振動数 / 調和振動数 / 分子動力学計算 / 凝縮系 / ab initio計算 / グラフェン / 倍音 / 振動スペクトル / 白金カルボニル / ab initio分子軌道法 / 分子シミュレーション / スチルベン光異性化反応 / DNA塩基対モデル / 7-azaindole / AIMD計算 / Effective Fragment Potential / MM分子動力学 / QM / 励起プロトン移動 / クマリン151 / 光化学 / RATTLE法 / 異性化反応経路 / 無輻射過程 / アゾベンゼン / 光化学反応 / 第一原理分子動力学法 Less

Homologation Reaction of biomass-derived polyols in the absence of H2 by using methanol as carbon and H2 sources
- Principal Investigator
  
  田村正純
- Project Period (FY)
  2024 – 2026
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 27:Chemical engineering and related fields
- Research Institution
  Osaka Metropolitan University
Next-generation catalytic reactions driven by activation of hydrogen
- Principal Investigator
  
  冨重圭一
- Project Period (FY)
  2023 – 2027
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Science and Engineering
- Research Institution
  Tohoku University
Design and development of novel active sites on heterogeneous catalysts using direct interaction of molecules with solid surfaces
- Principal Investigator
  
  Tomishige Keiichi
- Project Period (FY)
  2018 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Review Section
  
  Broad Section D
- Research Institution
  Tohoku University
不揮発性抵抗変化メモリの動作機構解明と集積化への展開Principal Investigator
- Principal Investigator
  
  中山哲
- Project Period (FY)
  2016 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Hokkaido University
Thermal and solvent effects on catalytic reactions over heterogeneous catalysisPrincipal Investigator
- Principal Investigator
  
  NAKAYAMA AKIRA
- Project Period (FY)
  2015 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Catalyst/Resource chemical process
- Research Institution
  Hokkaido University
単一分子接合の形成過程と構造熱揺らぎに関する第一原理シミュレーションPrincipal Investigator
- Principal Investigator
  
  中山哲
- Project Period (FY)
  2014 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Hokkaido University
Theoretical study on excited-state dynamics with plural factors
- Principal Investigator
  
  Taketsugu Tetsuya
- Project Period (FY)
  2014 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Ab initio simulation of matrix-isolation vibrational spectroscopy
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2011 – 2012
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Theoretical development of ab initio reaction dynamics approach and generalized program code
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Development of dynamical simulation method for quantum liquids and its extension to identical particle systemsPrincipal Investigator
- Principal Investigator
  
  NAKAYAMA Akira
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
希ガスマトリックス効果を考慮した凝縮系振動スペクトルシミュレーションの理論開発
- Principal Investigator
  
  武次徹也
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Ab initio Excited-State Reaction Dynamics and Its Applications to Photochemistry
- Principal Investigator
  
  TAKETSUGU Tetsuya
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Hokkaido University
新しい量子多体系ダイナミクス手法の開発とその応用Principal Investigator
- Principal Investigator
  
  中山哲
- Project Period (FY)
  2006 – 2007
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University

[Book] QM/MM study of excited state solvation dynamics of biomolecules2010
- Author(s)
  T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
- Publisher
  Wiley
- Data Source
  KAKENHI-PROJECT-21750001
[Book] QM/MM Study of Excited State Solvation Dynamics of Biomolecules, Hydrogen Bonding and Transfer in the Excited State( edited by K.-L.Han and G.-J.Zhao)2010
- Author(s)
  T.Taketsugu, D.Kina, A.Nakayama, T.Noro, M.S.Gordon
- Publisher
  Wiley(in press)
- Data Source
  KAKENHI-PROJECT-18066001
[Book] QM/MM Study of Excited State Solvation Dynamics of Biomolecules in Hydrogen Bonding and Transfer in the Excited State2010
- Author(s)
  T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
- Publisher
  Wiley
- Data Source
  KAKENHI-PROJECT-21350002
[Book] Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface
- Author(s)
  A. Nakayama and T. Taketsugu
- Publisher
  ACS Symposium Series
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Lattice oxygen insertion mechanism in CeO2-catalyzed reactions in water: nitrile hydration reaction2025
- Author(s)
  Endo Takaaki、Ikeda Tatsushi、Muraoka Koki、Kita Yusuke、Tamura Masazumi、Nakayama Akira
- Journal Title
  
  Chemical Science
  
  Volume: 16 Issue: 2 Pages: 939-951
- DOI
  10.1039/d4sc06294a
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23H05404
[Journal Article] Computational Insight into Selective Hydrogenolysis over Monomeric MoOx-Modified Rh Catalysts in the Aqueous Phase2025
- Author(s)
  Takei Kenshin、Ikeda Tatsushi、Muraoka Koki、Nakagawa Yoshinao、Tomishige Keiichi、Nakayama Akira
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 129 Issue: 11 Pages: 5361-5368
- DOI
  10.1021/acs.jpcc.4c08142
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23H05404
[Journal Article] On-the-fly kinetic Monte Carlo simulations with neural network potentials for surface diffusion and reaction2024
- Author(s)
  Yokaichiya Tomoko、Ikeda Tatsushi、Muraoka Koki、Nakayama Akira
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 160 Issue: 20 Pages: 204108-204108
- DOI
  10.1063/5.0199240
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23H05404
[Journal Article] Kinetic Modeling of Erythritol Deoxydehydration and Consecutive Hydrogenation over the ReOx-Pd/CeO2 Catalyst2024
- Author(s)
  Cao Ji、Larasati Savitri、Yabushita Mizuho、Nakagawa Yoshinao、Warna Johan、Murzin Dmitry Yu.、Asada Daiki、Nakayama Akira、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 14 Issue: 3 Pages: 1663-1677
- DOI
  10.1021/acscatal.3c04785
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K20034, KAKENHI-PROJECT-23H05404
[Journal Article] Acid-Base Bifunctional Catalysis of the Lewis Acidic Isolated Co(OH)2 and Basic N Anion Generated from CeO2 and 2-Cyanopyridine2024
- Author(s)
  Tamura Masazumi、Haga Miyu、Junkaew Anchalee、Asada Daiki、Ichikawa Rise、Toyoshima Ryo、Nakayama Akira、Kondoh Hiroshi、Nakagawa Yoshinao、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 14 Issue: 17 Pages: 13015-13029
- DOI
  10.1021/acscatal.4c02378
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23H05404
[Journal Article] Long-range proton and hydroxide ion transfer dynamics at the water/CeO2 interface in the nanosecond regime: reactive molecular dynamics simulations and kinetic analysis2024
- Author(s)
 Kobayashi Taro、Ikeda Tatsushi、Nakayama Akira
- Journal Title
 
 Chemical Science
 
 Volume: 15 Issue: 18 Pages: 6816-6832
- DOI
 10.1039/d4sc01422g
- Peer Reviewed / Open Access
- Data Source
 KAKENHI-PROJECT-23K13071, KAKENHI-PROJECT-23H05404
[Journal Article] Generalization of Biasing Particle Insertion and Deletion for Grand Canonical Monte Carlo Simulation2024
- Author(s)
  Ikeda Tatsushi、Nakayama Akira
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 20 Issue: 21 Pages: 9364-9377
- DOI
  10.1021/acs.jctc.4c00755
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23H05404, KAKENHI-PROJECT-23K13071
[Journal Article] Continuous Flow Synthesis of 2-Imidazolidinone from Ethylenediamine Carbamate in Ethylenediamine Solvent over the CeO2 Catalyst: Insights into Catalysis and Deactivation2023
- Author(s)
  Fujii Ryotaro、Yabushita Mizuho、Asada Daiki、Tamura Masazumi、Nakagawa Yoshinao、Takahashi Atsushi、Nakayama Akira、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 13 Issue: 3 Pages: 1562-1573
- DOI
  10.1021/acscatal.2c05721
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247
[Journal Article] Comparative Study between 2‐Furonitrile and 2‐Cyanopyridine as Dehydrants in Direct Synthesis of Dialkyl Carbonates from CO2 and Alcohols over Cerium Oxide Catalyst2023
- Author(s)
  Sun Wen、Li Peilang、Yabushita Mizuho、Nakagawa Yoshinao、Wang Yuqi、Nakayama Akira、Tomishige Keiichi
- Journal Title
  
  ChemSusChem
  
  Volume: 16 Issue: 24
- DOI
  10.1002/cssc.202300768
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Journal Article] Reaction Mechanism of Deoxydehydration by Ceria-Supported Monomeric Rhenium Catalysts: A Computational Study2022
- Author(s)
  Hosaka Ryu、Asada Daiki、Cao Ji、Tamura Masazumi、Nakagawa Yoshinao、Tomishige Keiichi、Hasegawa Jun-ya、Nakayama Akira
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 126 Issue: 28 Pages: 11566-11573
- DOI
  10.1021/acs.jpcc.2c02944
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247, KAKENHI-PROJECT-20H02685
[Journal Article] Deoxydehydration of Biomass‐Derived Polyols Over Silver‐Modified Ceria‐Supported Rhenium Catalyst with Molecular Hydrogen2022
- Author(s)
  Yamaguchi Kosuke、Cao Ji、Betchaku Mii、Nakagawa Yoshinao、Tamura Masazumi、Nakayama Akira、Yabushita Mizuho、Tomishige Keiichi
- Journal Title
  
  ChemSusChem
  
  Volume: In press Issue: 10
- DOI
  10.1002/cssc.202102663
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K15355, KAKENHI-PROJECT-20H02519, KAKENHI-PROJECT-18H05247
[Journal Article] Heterogeneous Enantioselective Hydrogenation of Ketones by 2-Amino-2'-hydroxy-1,1'-binaphthyl-Modified CeO2-Supported Ir Nanoclusters2022
- Author(s)
  Masazumi Tamura, Nao Hayashigami, Akira Nakayama, Yoshinao Nakagawa,Keiichi Tomishige
- Journal Title
  
  ACS Catalysis
  
  Volume: 12 Issue: 2 Pages: 868-876
- DOI
  10.1021/acscatal.1c04427
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H04799, KAKENHI-PROJECT-18H05247
[Journal Article] Density Functional Theory Study of Deoxydehydration Reaction by TiO2-Supported Monomeric and Dimeric Molybdenum Oxide Catalysts2022
- Author(s)
  Asada Daiki、Ikeda Tatsushi、Muraoka Koki、Nakagawa Yoshinao、Tomishige Keiichi、Nakayama Akira
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 126 Issue: 48 Pages: 20375-20387
- DOI
  10.1021/acs.jpcc.2c06018
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247
[Journal Article] Organic compound modification of CeO2 and 2-cyanopyridine hybrid catalyst in carbonate synthesis from CO2 and alcohols2021
- Author(s)
  Tamura Masazumi、Hiwatashi Daiki、Gu Yu、Nakayama Akira、Nakagawa Yoshinao、Tomishige Keiichi
- Journal Title
  
  Journal of CO2 Utilization
  
  Volume: 54 Pages: 101744-101744
- DOI
  10.1016/j.jcou.2021.101744
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247
[Journal Article] Detailed Characterization of MoOx-Modified Rh Metal Particles by Ambient-Pressure XPS and DFT Calculations2021
- Author(s)
  Toyoshima Ryo、Kawai Jumpei、Isegawa Kazuhisa、Kondoh Hiroshi、Junkaew Anchalee、Nakayama Akira、Asano Takehiro、Tamura Masazumi、Nakagawa Yoshinao、Yabushita Mizuho、Tomishige Keiichi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 125 Issue: 8 Pages: 4540-4549
- DOI
  10.1021/acs.jpcc.0c10380
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247
[Journal Article] Guaiacol Hydrodeoxygenation over Iron?Ceria Catalysts with Platinum Single-Atom Alloy Clusters as a Promoter2021
- Author(s)
  Li Congcong、Nakagawa Yoshinao、Yabushita Mizuho、Nakayama Akira、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 11 Issue: 20 Pages: 12794-12814
- DOI
  10.1021/acscatal.1c03539
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247
[Journal Article] Hydrogen Atom Abstraction by Heterogeneous?Homogeneous Hybrid Catalyst of CeO2 and 2-Cyanopyridine via Redox of CeO2 for C?H Bond Oxidation with Air2021
- Author(s)
 Tamura Masazumi、Sagawa Eiji、Nakayama Akira、Nakagawa Yoshinao、Tomishige Keiichi
- Journal Title
 
 ACS Catalysis
 
 Volume: 11 Issue: 19 Pages: 11867-11872
- DOI
 10.1021/acscatal.1c03757
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-18H05247
[Journal Article] Comprehensive Study on Ni- or Ir-Based Alloy Catalysts in the Hydrogenation of Olefins and Mechanistic Insight2021
- Author(s)
  Bai Jia-qi、Tamura Masazumi、Nakayama Akira、Nakagawa Yoshinao、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 11 Issue: 6 Pages: 3293-3309
- DOI
  10.1021/acscatal.0c04615
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H04799, KAKENHI-PROJECT-18H05247
[Journal Article] Mechanistic Study on Deoxydehydration and Hydrogenation of Methyl Glycosides to Dideoxy Sugars over a ReOx-Pd/CeO2 Catalyst2020
- Author(s)
  Cao Ji、Tamura Masazumi、Hosaka Ryu、Nakayama Akira、Hasegawa Jun-ya、Nakagawa Yoshinao、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 10 Issue: 20 Pages: 12040-12051
- DOI
  10.1021/acscatal.0c02309
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247, KAKENHI-PROJECT-20H02685
[Journal Article] Hydrodeoxygenation of Guaiacol to Phenol over Ceria-Supported Iron Catalysts2020
- Author(s)
  Li Congcong、Nakagawa Yoshinao、Tamura Masazumi、Nakayama Akira、Tomishige Keiichi
- Journal Title
  
  ACS Catalysis
  
  Volume: 10 Issue: 24 Pages: 14624-14639
- DOI
  10.1021/acscatal.0c04336
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247
[Journal Article] Direct Synthesis of Alternating Polycarbonates from CO2 and Diols by Using a Catalyst System of CeO2 and 2-Furonitrile2019
- Author(s)
  Gu Yu、Matsuda Keitaro、Nakayama Akira、Tamura Masazumi、Nakagawa Yoshinao、Tomishige Keiichi
- Journal Title
  
  ACS Sustainable Chemistry & Engineering
  
  Volume: 7 Issue: 6 Pages: 6304-6315
- DOI
  10.1021/acssuschemeng.8b06870
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18H05247, KAKENHI-PROJECT-16H06129, KAKENHI-PROJECT-15K06563
[Journal Article] Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode2019
- Author(s)
  A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, T. Taketsugu
- Journal Title
  
  J. Electrochem. Soc.
  
  Volume: 166 Issue: 3 Pages: A5362-A5368
- DOI
  10.1149/2.0551903jes
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05387, KAKENHI-PROJECT-15K06563
[Journal Article] Constraint Structure Optimization to a Specific Minimum Using Ionization Energy2019
- Author(s)
  I. Harada, A. Nakayama, and J. Hasegawa
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 40 Issue: 2 Pages: 507-514
- DOI
  10.1002/jcc.25738
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K06563, KAKENHI-PLANNED-15H05805
[Journal Article] Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study2018
- Author(s)
  A. Lyalin, V. G. Kuznetsov, A. Nakayama, I. V. Abarenkov, I. I. Tupitsyn, I. E. Gabis, K. Uosaki, T. Taketsugu
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 122 Issue: 20 Pages: 11096-11108
- DOI
  10.1021/acs.jpcc.8b00489
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K05387, KAKENHI-PROJECT-15K06563
[Journal Article] A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic Shift of p-Coumaric Acid and Retinal Schiff Base2018
- Author(s)
  K. Yanai, K. Ishimura, A. Nakayama, J. Hasegawa
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 14 Issue: 7 Pages: 3643-3655
- DOI
  10.1021/acs.jctc.7b01089
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-15H05805, KAKENHI-PROJECT-15K06563, KAKENHI-PROJECT-16K00175
[Journal Article] Highly Efficient Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes with Fully Solution-Processed Organic Multilayered Architecture: Impact of Terminal-Substitution on Carbazole-Benzophenone Dendrimer and Interfacial Engineering2018
- Author(s)
  Kenichi Matsuoka, Ken Albrecht, Akira Nakayama, Kimihisa Yamamoto, Katsuhiko Fujita
- Journal Title
  
  ACS Applied Materials & Interfaces
  
  Volume: 10 Issue: 39 Pages: 33343-33352
- DOI
  10.1021/acsami.8b09451
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-17H05146, KAKENHI-PROJECT-15H05757, KAKENHI-PROJECT-15K06563
[Journal Article] Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species2017
- Author(s)
  K. Oohora, H. Meichin, L. Zhao, M. W. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 139 Issue: 48 Pages: 17265-17268
- DOI
  10.1021/jacs.7b10154
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563, KAKENHI-PLANNED-15H05804, KAKENHI-PLANNED-15H05805, KAKENHI-PUBLICLY-16H00952, KAKENHI-PUBLICLY-16H00837, KAKENHI-PROJECT-16H06045
[Journal Article] Photo-induced b-Elimination of 9-Fluorenylmethanol Leading to Dibenzofulvene2017
- Author(s)
  H. Nageh, L. Zhao, A. Nakayama, J. Hasegawa, Y. Wang, and T. Nakano
- Journal Title
  
  Chem. Comm.
  
  Volume: 53 Issue: 60 Pages: 8431-8434
- DOI
  10.1039/c7cc03297h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K06563, KAKENHI-PLANNED-15H05805, KAKENHI-PUBLICLY-16H00952
[Journal Article] Formation of a New, Strongly Basic Nitrogen Anion by Metal Oxide Modification2017
- Author(s)
  M. Tamura, R. Kishi, A. Nakayama, Y. Nakagawa, J. Hasegawa, and K. Tomishige
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 139 Issue: 34 Pages: 11857-11867
- DOI
  10.1021/jacs.7b05227
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15K06563, KAKENHI-PLANNED-15H05805, KAKENHI-PUBLICLY-16H00952
[Journal Article] Thermally activated delayed fluorescence OLEDs with fully solution processed organic layers exhibiting nearly 10% external quantum efficiency2017
- Author(s)
  Ken Albrecht, Kenichi Matsuoka, Daisuke Yokoyama, Yoshiya Sakai, Akira Nakayama, Katsuhiko Fujita, Kimihisa Yamamoto
- Journal Title
  
  Chemical Communications
  
  Volume: 53 Issue: 16 Pages: 2439-2442
- DOI
  10.1039/c6cc09275f
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H00989, KAKENHI-PUBLICLY-16H00952, KAKENHI-PROJECT-15K06563, KAKENHI-PROJECT-15H05757
[Journal Article] A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier2016
- Author(s)
  Y. Kitagawa, Y. Chen, N. Nakatani, A. Nakayama, and J. Hasegawa
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 18 Issue: 27 Pages: 18137-18144
- DOI
  10.1039/c6cp02329k
- NAID
  120006324911
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-15H05805, KAKENHI-PUBLICLY-16H00952, KAKENHI-PROJECT-15K20832, KAKENHI-PROJECT-15K06563
[Journal Article] Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study2016
- Author(s)
  K. Yanai, K. Ishimura, A. Nakayama, M. W. Schmidt, M. S. Gordon, and J. Hasegawa
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 120 Issue: 51 Pages: 10273-10280
- DOI
  10.1021/acs.jpca.6b10552
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-15H05805, KAKENHI-PUBLICLY-16H00952, KAKENHI-PROJECT-15K06563, KAKENHI-PROJECT-16K00175
[Journal Article] A QM/MM Study of Absorption Spectra of Uracil Derivatives in Aqueous Solution2016
- Author(s)
  A. Nakayama
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 1790 Pages: 020018-020018
- DOI
  10.1063/1.4968644
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-16H00952, KAKENHI-PROJECT-15K06563
[Journal Article] Spin-Blocking Effect in CO and H2 Binding Reactions to Molybdenocene and Tungstenocene: A Theoretical Study on the Reaction Mechanism via the Minimum Energy Intersystem Crossing Point2016
- Author(s)
  K. Watanabe, N. Nakatani, A. Nakayama, M. Higashi, and J. Hasegawa
- Journal Title
  
  Inorg. Chem.
  
  Volume: 55 Issue: 16 Pages: 8082-8090
- DOI
  10.1021/acs.inorgchem.6b01187
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-15H05805, KAKENHI-PUBLICLY-16H00778, KAKENHI-PUBLICLY-16H00952, KAKENHI-PROJECT-15K20832, KAKENHI-PROJECT-26810008, KAKENHI-PROJECT-15K06563
[Journal Article] Excited-State Relaxation of Hydrated Thymine and Thymidine Measured by Liquid-Jet Photoelectron Spectroscopy: Experiment and Simulation2015
- Author(s)
  Franziska Buchner, Akira Nakayama, Shohei Yamazaki, Hans-Hermann Ritze, Andrea Luebcke
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 137 Issue: 8 Pages: 2931-2938
- DOI
  10.1021/ja511108u
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-25888003, KAKENHI-PROJECT-15K06563, KAKENHI-PUBLICLY-26110501
[Journal Article] Total Synthesis of Palau’amine2015
- Author(s)
  K. Namba, K. Takeuchi, Y. Kaihara, M. Oda, A. Nakayama, A. Nakayama, M. Yoshida, and K. Tanino
- Journal Title
  
  Nature Communications
  
  Volume: 6 Issue: 1 Pages: 8731-8731
- DOI
  10.1038/ncomms9731
- NAID
  120006999407
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563, KAKENHI-PROJECT-26460009, KAKENHI-PLANNED-15H05842, KAKENHI-PUBLICLY-26102734, KAKENHI-PUBLICLY-26110501, KAKENHI-PROJECT-15H03806, KAKENHI-PROJECT-15H05017, KAKENHI-PROJECT-15J02030, KAKENHI-PROJECT-26560449
[Journal Article] Energy dissipative photo-protective mechanism of carotenoid spheroidene from the photoreaction center of purple bacteria Rhodobacter sphaeroides2015
- Author(s)
  S. Arulmozhiraja, N. Nakatani, A. Nakayama, and J. Hasegawa
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 17 Issue: 36 Pages: 23468-23480
- DOI
  10.1039/c5cp03089g
- NAID
  120005822517
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-15K06563, KAKENHI-PROJECT-15K20832, KAKENHI-PUBLICLY-26110501
[Journal Article] HXeI and HXeH in Ar, Kr, and Xe matrices: experiment and simulation2015
- Author(s)
  C. Zhu, K. Niimi, T. Taketsugu, M. Tsuge, A. Nakayama, and L. Khriachtchev
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 142 Issue: 5 Pages: 054305-054305
- DOI
  10.1063/1.4906875
- NAID
  120005593432
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-15K06563, KAKENHI-PUBLICLY-26110501
[Journal Article] Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation2015
- Author(s)
  K. Niimi, T. Taketsugu, and A. Nakayama
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 17 Issue: 12 Pages: 7872-7880
- DOI
  10.1039/c5cp00568j
- NAID
  120005703689
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-26288001, KAKENHI-PROJECT-15K06563, KAKENHI-PUBLICLY-26110501
[Journal Article] Synthesis of yellow and red fluorescent 1,3a,6a-triazapentalenes and the theoretical investigation of their optical properties2015
- Author(s)
  Kosuke Namba, Ayumi Osawa, Akira Nakayama, Akane Mera, Fumi Tano, Yoshiro Chuman, Eri Sakuda, Tetsuya Taketsugu, Kazuyasu Sakaguchi, Noboru Kitamura, Keiji Tanino
- Journal Title
  
  Chemical Science
  
  Volume: 6 Issue: 2 Pages: 1083-1093
- DOI
  10.1039/c4sc02780a
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-14J02457, KAKENHI-PROJECT-23750141, KAKENHI-PROJECT-24310162, KAKENHI-PROJECT-24570146, KAKENHI-PROJECT-26560449, KAKENHI-PROJECT-15K05560, KAKENHI-PROJECT-15K06563, KAKENHI-PLANNED-15H05842, KAKENHI-PUBLICLY-26102734, KAKENHI-PUBLICLY-26110501, KAKENHI-PROJECT-15H03806
[Journal Article] Vibrational Shifts of HXeCl in Matrix Environments2014
- Author(s)
  Keisuke Niimi, Akira Nakayama, Yuriko Ono, Tetsuya Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 118 Issue: 2 Pages: 380-387
- DOI
  10.1021/jp411298p
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-12J40130, KAKENHI-PUBLICLY-26110501, KAKENHI-PROJECT-26288001
[Journal Article] Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction - theoretical suggestion and experimental proof2014
- Author(s)
  K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 136 Issue: 18 Pages: 6542-6545
- DOI
  10.1021/ja500393g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26288001
[Journal Article] Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives2014
- Author(s)
  Akira Nakayama, Shohei Yamazaki, Tetsuya Taketsugu
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 118 Issue: 40 Pages: 9429-9437
- DOI
  10.1021/jp506740r
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25888003, KAKENHI-PUBLICLY-26110501, KAKENHI-PROJECT-26288001
[Journal Article] Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction2013
- Author(s)
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 15 Pages: 2809-2820
- NAID
  120005356859
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] A multireference perturbation study of the NN stretching frequency of trans-azobenzene in n * excitation and an implication for the photoisomerization mechanism2013
- Author(s)
  Y. Harabuchi, M. Ishii, A. Nakayama, T. Noro, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 138 Pages: 64305-64305
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  Akira Nakayama
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A.Nakayama
- Journal Title
  
  J.Chem.Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Trifurcation of the Reaction Pathway2012
- Author(s)
  Y. Harabuchi, A. Nakayama, and T. Taketsugu
- Journal Title
  
  Comp. Theo. Chem.
  
  Volume: 1000 Pages: 70-74
- NAID
  120005133363
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface2012
- Author(s)
  A.Nakayama
- Journal Title
  
  Advances in Quantum Monte Carlo (ACS Symposium Series 1094)
  
  Volume: 1,094 Pages: 27-40
- DOI
  10.1021/bk-2012-1094.ch003
- ISBN
  9780841227507, 9780841227514
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A. Nakayama
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136 Pages: 54506-54506
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys
  
  Volume: 136(5) Issue: 5 Pages: 54506-54506
- DOI
  10.1063/1.3680562
- NAID
  120003898273
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001, KAKENHI-PROJECT-22750002
[Journal Article] Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green : ab initio Calculations2011
- Author(s)
  A.Nakayama
- Journal Title
  
  J.Phys.Chem.A
  
  Volume: 115 Pages: 8808-8815
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ultrafast nonradiative decay of electronically excited states of malachite green : ab initio calculations2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115 Pages: 8808-8815
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: ab initio Calculations2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115 Pages: 8808-8815
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Ultrafast nonradiative decay of electronically excited states of malachite green : ab initio calculations2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 115(32) Issue: 32 Pages: 8808-8815
- DOI
  10.1021/jp203415m
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Photolysis mechanism of a squarylium dye2010
- Author(s)
  K. Katayama, T. Shoji, K. Naito, T. Eitoku, and A. Nakayama
- Journal Title
  
  J. Photochem. Photobiol. A
  
  Volume: 214(2-3) Issue: 2-3 Pages: 264-268
- DOI
  10.1016/j.jphotochem.2010.07.009
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  Akira Nakayama
- Journal Title
  
  J.Chem.Phys. 130
  
  Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface2009
- Author(s)
  A. Nakayama, T. Taketsugu, and M. Shiga
- Journal Title
  
  Chem. Lett.
  
  Volume: 38 Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n-π state2009
- Author(s)
  Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 131 Pages: 194306-194306
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in n-π* state2009
- Author(s)
  Y.Ootani, K.Satoh, A.Nakayama, T.Noro, T.Taketsugu
- Journal Title
  
  J. Chem. Phys. 131
  
  Pages: 194306-194306
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface2009
- Author(s)
  A. Nakayama, T. Taketsugu, and M. Shiga
- Journal Title
  
  Chem. Lett
  
  Volume: 38(10) Issue: 10 Pages: 976-977
- DOI
  10.1246/cl.2009.976
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  D.Kina, P.Arora, A.Nakayama, T.Noro, M.S.Gordon, T.Taketsugu
- Journal Title
  
  Int. J. Quant. Chem. 109
  
  Pages: 2308-2318
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  D. Kina, P. Arora, A. Nakayama, T. Noro, M.S. Gordon, and T. Taketsugu
- Journal Title
  
  Int. J. Quant. Chem.
  
  Volume: 109 Pages: 2308-2318
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  Akira Nakayama
- Journal Title
  
  J.Chem.Phys. 130
  
  Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20655001
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A. Nakayama, N. Seki, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 130 Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state2009
- Author(s)
  Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
- Journal Title
  
  J. Chem. Phys
  
  Volume: 131(19)
- NAID
  120001702449
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface2009
- Author(s)
  Akira Nakayama
- Journal Title
  
  Chem.Lett. 38
  
  Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20655001
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface2009
- Author(s)
  Akira Nakayama
- Journal Title
  
  Chem.Lett. 38
  
  Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface2009
- Author(s)
  Akira Nakayama
- Journal Title
  
  Chem.Lett. 38
  
  Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  D. Kina, P. Arora, A. Nakayama, T. Noro, M. S. Gordon, and T. Taketsugu
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 109(10) Issue: 10 Pages: 2308-2318
- DOI
  10.1002/qua.22157
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface2009
- Author(s)
  A.Nakayama
- Journal Title
  
  Chemistry Letters 38
  
  Pages: 976-977
- NAID
  10025547170
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A.Nakayama, N.Seki, T.Taketsugu
- Journal Title
  
  J. Chem. Phys. 130
  
  Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A.Nakayama
- Journal Title
  
  The Journal of Chemical Physics 130
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21750001
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  Akira Nakayama
- Journal Title
  
  J.Chem.Phys. 130
  
  Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21350002
[Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  中山哲
- Journal Title
  
  The Journal of Chemical Physics 130
  
  Pages: 24107-24107
- NAID
  120005460252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20655001
[Journal Article] Ab initio QM/MM molecular dynamics study on the excited state proton transfer of 7-azaindole in water solution2008
- Author(s)
  D. Kina, A. Nakayama, T. Noro, T. Taketsugu, and M. S Gordon
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 9675-9683
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Ab initio QM/MM molecular dynamics study on the excited state proton transfer of 7-azaindole in water solution2008
- Author(s)
  D.Kina, A.Nakayama, T.Noro, T.Taketsugu, M.S Gordon
- Journal Title
  
  J. Phys. Chem. A 112
  
  Pages: 9675-9683
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066001
[Journal Article] Symmetrized correlation function for liquid para-hydrogen using complex-time pair-product propagators2006
- Author(s)
  A.Nakayama
- Journal Title
  
  Journal of Chemical Physics 125
- Data Source
  KAKENHI-PROJECT-18750002
[Journal Article] Nonprecious-metal-assisted Photochemical Hydrogen Production from ortho-Phenylenediamine
- Author(s)
  T. Matsumoto, H.-C. Chang, M. Wakizaka, S. Ueno, A. Kobayashi, A. Nakayama, T. Taketsugu, and M. Kato
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Journal Article] Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations
- Author(s)
  A. Nakayama, Y. Harabuchi, S. Yamazaki, and T. Taketsugu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: (in press)
- NAID
  120005462410
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 担持Ru触媒上での天然型単糖類縁体の位置選択的エピ化とその反応機構の解明2025
- Author(s)
  藪下瑞帆, 佐藤圭, 山本純平, 竹井健真, 池田龍志, 中川善直, 中山哲, 冨重圭一
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] ニューラルネットワークポテンシャルを用いた表面・界面の分子シミュレーション2024
- Author(s)
  中山哲
- Organizer
  計算科学研究センター・計算物質科学スーパーコンピュータ共用事業合同ワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Molecular Insight into the Adsorption and Conversion at the Liquid/Solid-Oxide Interface2024
- Author(s)
  Akira Nakayama
- Organizer
  Taiwan International Conference on Catalysis (TICC2024)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] MoOx担持金属触媒を用いた選択的水素化分解反応機構の理論的解明2024
- Author(s)
  竹井健真, 池田龍志, 村岡恒輝, 中川善直, 冨重圭一, 中山哲
- Organizer
  第26回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] DFT-MDシミュレーションを用いたMoOx担持金属触媒の選択的水素化分解反応に関する理論的研究2024
- Author(s)
  竹井健真, 池田龍志. 村岡恒輝, 中川善直, 冨重圭一, 中山哲
- Organizer
  第135回触媒討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] 反応分子動力学法を用いた酸化亜鉛／水界面の長時間ダイナミクス解析2024
- Author(s)
  掛川桃李, 池田龍志, 中山哲
- Organizer
  第18回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Comparison of 2-cyanopyridine and 2-furonitrile as dehydrating agents for CeO2-catalyzed synthesis of dialkylcarbonates from CO2 and alcohols2024
- Author(s)
  Zechen Li, Wen Sun, Peilang Li, 藪下瑞帆, 中川善直, 中山哲, 冨重圭一
- Organizer
  第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] MoOx担持金属触媒を用いた選択的水素化分解反応機構の理論的解明2024
- Author(s)
  竹井健真, 池田龍志, 村岡恒輝, 中川善直, 冨重圭一, 中山哲
- Organizer
  触媒学会第133回触媒討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Microscopic Understanding of Interface at Liquid/Solid-Oxide and Molecular Adsorption on the Surface by Neural Network Potentials2024
- Author(s)
  Akira Nakayama
- Organizer
  Pure and Applied Chemistry International Conference 2025 (PACCON 2025)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] CeO2の結晶集合制御による高活性な電場アンモニア合成触媒の開発2024
- Author(s)
  中山怜香・前田竜駒・三瓶大志・比護拓馬・越塚義規・板東芳朗・駒野谷将・中原裕之輔・関根泰
- Organizer
  日本化学会第14回CSJフェスタ
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] グランドカノニカルモンテカルロ法における効率的な挿入削除バイアス法の開発2024
- Author(s)
  池田龍志, 中山哲
- Organizer
  第26回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] 結晶化度を制御したCeO2担体が電場アンモニア合成反応に与える担体効果2024
- Author(s)
  中山怜香、前田竜駒、三瓶大志、越塚義規、比護拓馬、板東芳朗、駒野谷将、中原裕之輔、関根泰
- Organizer
  水素エネルギー協会HESS大会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] ニューラルネットワークポテンシャルを用いた固体表面吸着状態の理論的解析2024
- Author(s)
  菅野智也, 池田龍志, 中山哲
- Organizer
  第18回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Molecular Insight into the Adsorption and Conversion at the Liquid/Solid-Oxide Interface2024
- Author(s)
  Akira Nakayama
- Organizer
  5th International Conference on Emerging Advanced Nanomaterials (ICEAN 2024)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Continuous-Flow Synthesis of Organic Urea Compounds from CO2-Captured Amines over Stable CeO2-Based Catalysts2024
- Author(s)
  Mizuho Yabushita, Ryotaro Fujii, Daiki Asada, Yingai Li, Masazumi Tamura, Yoshinao Nakagawa, Atsushi Takahashi, Akira Nakayama, Keiichi Tomishige
- Organizer
  18th International Congress on Catalysis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] CeO2 の結晶集合制御による高活性な電場アンモニア合成触媒の開発2024
- Author(s)
  中山怜香・前田竜駒・三瓶大志・越塚義規・比護拓馬・板東芳朗・駒野谷将・中原裕之輔・関根　泰
- Organizer
  触媒学会第134回触媒討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] グランドカノニカルモンテカルロ法における効率的な挿入削除バイアス法の開発2024
- Author(s)
  池田龍志, 中山哲
- Organizer
  第18回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] CeO2-Catalyzed Synthesis of Dialkyl Carbonates from CO2 and Alcohols: Comparative Study between 2-Furonitrile and 2-Cyanopyridine as Dehydrants2023
- Author(s)
  Zechen Li, Wen Sun, Peilang Li, Mizuho Yabushita, Yoshinao Nakagawa, Yuqi Wang, Akira Nakayama, Keiichi Tomishige
- Organizer
  International Symposium for the 80th Anniversary of the Tohoku Branch of the Chemical Society of Japan (2023 Joint Meeting of the Tohoku Area Chemistry Societies)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] リン化鉄担持触媒を用いた電場印加により切替可能な低温アンモニア合成2023
- Author(s)
  中山怜香、前田竜駒、三瓶大志、津田智広、水谷優太、比護拓馬、常木英昭、満留敬人、関根泰
- Organizer
  石油学会大阪大会（第53回討論会）
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] 低温で電場を印加したリン化鉄担持触媒によるオンデマンドアンモニア合成2023
- Author(s)
  前田竜駒、中山怜香、三瓶大志、津田智広、比護拓馬、常木英昭、満留敬人、関根泰
- Organizer
  第43回水素エネルギー協会大会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Grand Canonical Monte Carlo Simulations for Hydrogen Adsorption on Metal Surfaces with Neural Network Potentials2023
- Author(s)
  Tomoya Kanno, Tatsushi Ikeda, Akira Nakayama
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Microscopic Understanding of Interface at Liquid/Solid-Oxide and Molecular Adsorption on the Surface by Neural Network Potentials2023
- Author(s)
  Akira Nakayama
- Organizer
  International Symposium for the 80th Anniversary of the Tohoku Branch of the Chemical Society of Japan (2023 Joint Meeting of the Tohoku Area Chemistry Societies)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Effects of Lateral Interactions on Surface Chemical Reactions Revealed by Kinetic Monte Carlo Simulations with Neural Network Potentials2023
- Author(s)
  Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, and Akira Nakayama
- Organizer
  17th International Congress of Quantum Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Effects of Lateral Interactions on Surface Chemical Reactions Revealed by Kinetic Monte Carlo Simulations with Neural Network Potentials2023
- Author(s)
  Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, and Akira Nakayama
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Effects of Lateral Interactions on Surface Chemical Reactions Revealed by Kinetic Monte Carlo Simulations with Neural Network Potentials2023
- Author(s)
  Tomoko Yokaichiya, Tatsushi Ikeda, Koki Muraoka, and Akira Nakayama
- Organizer
  the satellite meeting “Intermolecular Interactions and Properties of Gases, Liquids and Solids” of the International Congress of Quantum Chemistry (ICQC) 2023
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Microscopic Understanding of Interface at Liquid/Solid-Oxide and Molecular Adsorption on the Surface by Neural Network Potentials2023
- Author(s)
  Akira Nakayama
- Organizer
  The 26th International Annual Symposium on Computational Science and Engineering (ANSCSE26)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Deoxydehydration reaction by TiO2-supported monomeric and dimeric molybdenum oxide: A DFT study2023
- Author(s)
  Daiki Asada, Tatsushi Ikeda, Koki Muraoka, Yoshinao Nakagawa, Keiichi Tomishige, Akira Nakayama
- Organizer
  The 19th Korea-Japan Symposium on Catalysis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] icroscopic Understanding of Interface at Liquid/Solid-Oxide and Molecular Adsorption on the Surface by Neural Network Potentials2023
- Author(s)
  Akira Nakayama
- Organizer
  Structure and Dynamics of Chemical and Biomolecular Systems (SDCBS23)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] 酸化セリウム触媒を用いた固定床流通反応によるエチレンジアミンカルバメートからの2-イミダゾリジノンの高選択的合成に関する速度論的解釈と触媒劣化に関する知見2023
- Author(s)
  藤井亮太郎, 藪下瑞帆, 朝田大生, 田村正純, 高橋厚, 中川善直, 中山哲, 冨重圭一
- Organizer
  第132回触媒討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Microscopic Understanding of Interface at Liquid/Solid-Oxide and Molecular Adsorption on the Surface by Neural Network Potentials2023
- Author(s)
  Akira Nakayama
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Continuous Flow Synthesis of 2-Imidazolidinone from Ethylenediamine Carbamate over the CeO2 Catalyst2023
- Author(s)
  Ryotaro Fujii, Mizuho Yabushita, Daiki Asada, Masazumi Tamura, Yoshinao Nakagawa, Atsushi Takahashi, Akira Nakayama, Keiichi Tomishige
- Organizer
  15th European Congress on Catalysis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] 吸着種間相互作用を取り込んだkinetic Monte Carloシミュレーション手法の開発：ニューラルネットワークポテンシャルの適用2023
- Author(s)
  八日市屋朋子，池田龍志，村岡恒輝，中山哲
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Molecular Adsorption and Conversion at the Liquid/Solid-Oxide Interface by Computational Approach2023
- Author(s)
  Akira Nakayama
- Organizer
  Nano Thailand 2023
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Deoxydehydration reaction by monomeric and dimeric molybdenum oxide catalysts supported on TiO2: A density functional theory study2023
- Author(s)
  Daiki Asada, Tatsushi Ikeda, Koki Muraoka, Yoshinao Nakagawa, Keiichi Tomishige, Akira Nakayama
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] グランドカノニカルモンテカルロ法における挿入削除バイアス法の一般化とキャビティバイアス法の修正への応用2023
- Author(s)
  池田龍志, 菅野智也, 中山哲
- Organizer
  第 37 回分子シミュレーション討論会
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] Long-Range Proton and Hydroxide Ion Transfer Dynamics at Water/CeO2 Interface in Nanosecond Regime: Molecular Dynamics Simulations with Neural Network Potential2023
- Author(s)
  Taro Kobayashi, Tatsushi Ikeda, and Akira Nakayama
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23H05404
[Presentation] 反応環境を考慮した触媒反応解析への取り組み2022
- Author(s)
  中山哲
- Organizer
  触媒・電池元素戦略研究拠点・第19回公開シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 脱酸素脱水反応におけるMoOxHy/TiO2触媒の構造および反応機構に関する理論的研究2022
- Author(s)
  朝田大生・池田龍志・村岡恒輝・中川善直・冨重圭一・中山哲
- Organizer
  第129回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 脱酸素脱水反応におけるMoOxHy/TiO2触媒の構造および反応機構に関する理論的研究2022
- Author(s)
  朝田大生，池田龍志，村岡恒輝，中川善直，冨重圭一，中山哲
- Organizer
  第11回JACI/GSCシンポジウム
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Deoxydehydration and hydrogenation of methyl glycosides to dideoxy sugars over ReOx-Pd/CeO2 catalyst2022
- Author(s)
  Ji CAO, Masazumi TAMURA, Akira NAKAYAMA, Yoshinao NAKAGAWA, Keiichi TOMISHIGE
- Organizer
  TOCAT9
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 酸化セリウム触媒によるニトリル水和反応の多次元自由エネルギー解析2022
- Author(s)
  遠藤昂晶，池田龍志，村岡恒輝，中山哲
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 固体酸化物／液相界面に適用可能なニューラルネットワーク・ポテンシャルの構築2022
- Author(s)
  小林太郎，池田龍志，村岡恒輝，中山哲
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 酸化チタン担持モリブデン触媒を用いた脱酸素脱水反応の理論的研究2022
- Author(s)
  朝田大生，池田龍志，村岡恒輝，中川善直，冨重圭一，中山哲
- Organizer
  第130回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 脱酸素脱水反応におけるMoOxHy/TiO2触媒の構造および反応機構に関する理論的研究2022
- Author(s)
  横尾陸・池田龍志・村岡恒輝・中川善直・冨重圭一・中山哲
- Organizer
  第129回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 単核ReOx/CeO2触媒による脱酸素脱水反応の理論的研究2021
- Author(s)
  保坂龍・中山哲・田村正純・中川善直・冨重圭一・長谷川淳也
- Organizer
  第127回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] First-Principles Simulations of Catalytic Reactions at the Liquid/Ceria Interface: Free Energy Landscapes and Reaction Mechanisms2021
- Author(s)
  Akira Nakayama
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 触媒活性化過程におけるRh/Reモデル触媒のその場測定2021
- Author(s)
  河井淳平・豊島遼・小澤広聖・間瀬一彦・中山哲・田村正純・中川善直・冨重圭一・近藤寛
- Organizer
  2020年度量子ビームサイエンスフェスタ・第38回PFシンポジウム
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 固体酸化物／液相界面におけるレアイベントサンプリング2021
- Author(s)
  中山哲
- Organizer
  「レア・イベントの計算科学」第4回ワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Ir/Reモデル触媒の活性化処理過程におけるその場観測2021
- Author(s)
  小澤広聖・豊島遼・河井淳平・間瀬一彦・中山哲・田村正純・中川善直・冨重圭一・近藤寛
- Organizer
  2020年度量子ビームサイエンスフェスタ・第39回PFシンポジウム
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Computational Approach to Catalytic Reactions at the Liquid/CeO2 Interface: Role of the Acid-Base and Redox Sites2021
- Author(s)
  Akira Nakayama
- Organizer
  Pacifichem2021
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] CeO2(111)エピタキシャル膜に吸着した2-cyanopyridineの研究2020
- Author(s)
  市川理世・伊勢川和久・豊島遼・間瀬一彦・田村正純・中川善直・中山哲・冨重圭一・近藤寛
- Organizer
  2020年日本表面真空学会学術講演会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Cu(111)上のCeO2(111)エピタキシャル膜に吸着した2-cyanopyridineの吸着状態の研究2020
- Author(s)
  市川理世・伊勢川和久・豊島遼・間瀬一彦・田村正純・中川善直・中山哲・冨重圭一・近藤寛
- Organizer
  2019年度量子ビームサイエンスフェスタ・第37回PFシンポジウム
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 単核ReOx/CeO2触媒による脱酸素脱水反応の理論的研究2020
- Author(s)
  保坂龍・中山哲・田村正純・中川善直・冨重圭一・長谷川淳也
- Organizer
  化学系学協会北海道支部2020年冬季研究発表会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 固体酸化物／液相界面における触媒反応解析2020
- Author(s)
  中山哲
- Organizer
  「自然科学における階層と全体」シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] CeO2(111)上への 2-cyanopyridine の特異吸着状態の研究2019
- Author(s)
  市川理世・伊勢川和久・間瀬一彦・田村正純・中川善直・中山哲・冨重圭一・近藤寛
- Organizer
  2019年日本表面真空学会学術講演会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 単核ReOx/CeO2触媒による脱酸素脱水反応の理論的研究2019
- Author(s)
  保坂龍・中山哲・田村正純・中川善直・冨重圭一・長谷川淳也
- Organizer
  第124回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 酸化セリウムと2-シアノピリジンから成る触媒系を用いたアルカンの酸化反応機構の解明2019
- Author(s)
  佐川英司・田村正純・中山哲・中川善直・冨重圭一・長谷川淳也
- Organizer
  第124回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Reaction Mechanism of the Direct Synthesis of Dimethyl Carbonate from Carbon Dioxide and Methanol over Metal-Oxide Catalysts: A First-Principle Study2019
- Author(s)
  A. Nakayama, T. Sugiyama, and J. Hasegawa
- Organizer
  The 8th Asia Pacific Congress on Catalysis (APCAT-8)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface2019
- Author(s)
  A. Nakayama
- Organizer
  The 17th Japan-Korea Molecular Science Symposium “Advances in Materials and Molecular Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Reaction Mechanism of the Direct Synthesis of Dimethyl Carbonate from CO2 and Methanol over Metal-Oxide Catalyst: A First-Principle Study2019
- Author(s)
  A. Nakayama
- Organizer
  The 10th International Conference of the Asian Consortium on Computational Materials Science (ACCMS-10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 第一原理シミュレーションによる光化学反応と不均一系触媒反応2019
- Author(s)
  中山哲
- Organizer
  JACI（新化学技術推進協会）「次世代計算化学技術セミナー」
- Invited
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 固体酸化物／液相界面における触媒反応解析2019
- Author(s)
  中山哲
- Organizer
  令和元年度触媒学会「コンピュータの利用研究会」セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 単核ReOx/CeO2触媒による脱酸素脱水反応の理論的研究2019
- Author(s)
  保坂龍・中山哲・田村正純・中川善直・冨重圭一，長谷川淳也
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 固体酸化物／液相界面における触媒反応2018
- Author(s)
  中山哲
- Organizer
  研究会「化学反応のポテンシャル曲面とダイナミックス」
- Invited
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 単核ReOx・CeO2触媒による脱酸素脱水反応の理論的研究2018
- Author(s)
  保坂龍・中山哲・田村正純・中川善直・冨重圭一・長谷川淳也
- Organizer
  第122回触媒討論会
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface: First-Principle Simulations2018
- Author(s)
  A. Nakayama
- Organizer
  FHI-JST Joint Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 第一原理シミュレーションによる固体触媒反応解析2018
- Author(s)
  中山哲
- Organizer
  日本セラミックス協会第52回基礎科学部会セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/Metal-Oxide Interface: First-Principle Simulations2018
- Author(s)
  A. Nakayama
- Organizer
  PERCH-CIC Congress X: 2018 International Congress for Innovation in Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 第一原理シミュレーションによる固体触媒反応解析2018
- Author(s)
  中山哲
- Organizer
  日本セラミックス協会第52回基礎科学部会セミナー
- Invited
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Catalytic Reactions at the Liquid/CeO2 Interface: Role of the Acid-Base and Redox Sites2018
- Author(s)
  A. Nakayama
- Organizer
  Pure and Applied Chemistry International Conference 2018 (PACCON 2018)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface: First-Principle Simulations2018
- Author(s)
  A. Nakayama
- Organizer
  Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Catalytic reactions at the liquid/metal-oxide interface: first-principle molecular dynamics simulation2018
- Author(s)
  A. Nakayama
- Organizer
  The 8th IUPAC International Conference on Green Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Catalytic reactions at the liquid/metal-oxide interface: first-principle molecular dynamics simulation2018
- Author(s)
  A. Nakayama
- Organizer
  The 8th IUPAC International Conference on Green Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] 第一原理反応ダイナミクス計算による光機能性材料と不均一系触媒の理論的設計2018
- Author(s)
  中山哲
- Organizer
  日本化学会第98春季年会，中長期テーマシンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface2018
- Author(s)
  A. Nakayama
- Organizer
  International Congress on Pure & Applied Chemistry (ICPAC) 2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/Metal-Oxide Interface: First-Principle Simulations2018
- Author(s)
  A. Nakayama
- Organizer
  PERCH-CIC Congress X: 2018 International Congress for Innovation in Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface2018
- Author(s)
  A. Nakayama
- Organizer
  International Congress on Pure & Applied Chemistry (ICPAC) 2018
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface: First-Principle Simulations2018
- Author(s)
  A. Nakayama
- Organizer
  FHI-JST Joint Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05247
[Presentation] Catalytic Reactions at the Liquid/CeO2 Interface: Role of the Acid-Base and Redox Sites2018
- Author(s)
  A. Nakayama
- Organizer
  Pure and Applied Chemistry International Conference 2018 (PACCON 2018)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] 第一原理反応ダイナミクス計算による光機能性材料と不均一系触媒の理論的設計2018
- Author(s)
  中山哲
- Organizer
  日本化学会第98春季年会，中長期テーマシンポジウム
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] 固体酸化物／液相界面における触媒反応2018
- Author(s)
  中山哲
- Organizer
  研究会「化学反応のポテンシャル曲面とダイナミックス」
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Catalytic Reactions at the Water/CeO2 Interface: Hydration of 2-Cyanopyridine2017
- Author(s)
  A. Nakayama, M. Tamura, K. Shimizu, and J. Hasegawa
- Organizer
  The 5th Ito International Research Conference, RIKEN Centennial Anniversary, ISSP International Workshop & Surface and Interface Spectroscopy 2017
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] First-Principles Simulations of Catalytic Reactions at the Liquid/Ceria Interface2017
- Author(s)
  A. Nakayama
- Organizer
  The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS-9)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] 第一原理計算による酸化セリウム触媒の機能解析2017
- Author(s)
  中山哲
- Organizer
  第120回触媒討論会
- Invited
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Catalytic Reactions at the Water/CeO2 Interface: Hydration of 2-Cyanopyridine2017
- Author(s)
  A. Nakayama, M. Tamura, K. Shimizu, and J. Hasegawa
- Organizer
  CPMD2017 Workshop
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Hydration of Nitriles at the Water/Metal-Oxide Interface: First-Principles Molecular Dynamics Simulations2017
- Author(s)
  A. Nakayama
- Organizer
  EMN Meeting on Computation and Theory 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 第一原理計算による酸化セリウム触媒の機能解析2017
- Author(s)
  中山哲
- Organizer
  第120回触媒討論会
- Invited
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] First-Principles Simulations of Catalytic Reactions at the Liquid/Ceria Interface2017
- Author(s)
  A. Nakayama
- Organizer
  The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS-9)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Catalytic Reactions at the Water/CeO2 Interface: Hydration of 2-Cyanopyridine2017
- Author(s)
  A. Nakayama, M. Tamura, K. Shimizu, and J. Hasegawa
- Organizer
  The 5th Ito International Research Conference, RIKEN Centennial Anniversary, ISSP International Workshop & Surface and Interface Spectroscopy 2017
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Catalytic Reactions at the Liquid/Metal-Oxide Interface: Role of the Acid-Base Sites2017
- Author(s)
  A. Nakayama
- Organizer
  The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Catalytic Reactions at the Liquid/Metal-Oxide Interface: Role of the Acid-Base Sites2017
- Author(s)
  A. Nakayama
- Organizer
  The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Catalytic Reactions at the Water/CeO2 Interface: Hydration of 2-Cyanopyridine2017
- Author(s)
  A. Nakayama, M. Tamura, K. Shimizu, and J. Hasegawa
- Organizer
  CPMD2017 Workshop
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] First-principles simulations of catalytic reactions at the liquid/CeO2 interface: role of the acid-base sites2017
- Author(s)
  A. Nakayama
- Organizer
  International Symposium on Pure & Applied Chemistry (ISPAC) 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Hydration of Nitriles at the Water/Metal-Oxide Interface: First-Principles Molecular Dynamics Simulations2017
- Author(s)
  A. Nakayama
- Organizer
  EMN Meeting on Computation and Theory 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] First-principles simulations of catalytic reactions at the liquid/CeO2 interface: role of the acid-base sites2017
- Author(s)
  A. Nakayama
- Organizer
  International Symposium on Pure & Applied Chemistry (ISPAC) 2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] 第一原理シミュレーションによる抵抗変化型メモリの動作機構の検討2016
- Author(s)
  中山哲
- Organizer
  精密工学会超精密加工専門委員会第69回研究会
- Place of Presentation
  ホテル新大阪コンファレンスセンター（大阪府大阪市）
- Year and Date
  2016-01-15
- Invited
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] First-Principles Simulations of Catalytic Reactions at the Water/CeO2(111) Interface: Role of the Acid-Base Sites2016
- Author(s)
  A. Nakayama, M. Tamura, K. Shimizu, and J. Hasegawa
- Organizer
  ICC Pre-symposium of 16th International Congress on Catalysis
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2016-06-30
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Catalytic Reactions at the Water/Ceria Interface: Role of the Acid-Base Sites2016
- Author(s)
  A. Nakayama
- Organizer
  JST International Symposium on Multi-Scale Simulation of Condensed-Phase Reacting Systems (MSCRS2016)
- Place of Presentation
  名古屋大学（愛知県名古屋市）
- Year and Date
  2016-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Role of the Acid-Base Sites in Catalytic Reactions at the Water/CeO2(111) Interface: First-Principles Simulations2016
- Author(s)
  A. Nakayama
- Organizer
  International Symposium on Pure & Applied Chemistry (ISPAC) 2016
- Place of Presentation
  クチン（マレーシア）
- Year and Date
  2016-08-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 酸化セリウム触媒の酸・塩基特性に関する理論的研究2016
- Author(s)
  中山哲，田村正純，清水研一，長谷川淳也
- Organizer
  第118回触媒討論会
- Place of Presentation
  岩手大学（岩手県盛岡市）
- Year and Date
  2016-09-21
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 酸化セリウム触媒の酸・塩基特性に関する理論的研究2016
- Author(s)
  中山哲，田村正純，清水研一，長谷川淳也
- Organizer
  第118回触媒討論会
- Place of Presentation
  岩手大学（岩手県盛岡市）
- Year and Date
  2016-09-21
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] First-principles simulations of oxygen vacancy transport at the metal/metal-oxide interface2016
- Author(s)
  A. Nakayama
- Organizer
  ICCMSE 2016
- Place of Presentation
  アテネ（ギリシャ）
- Year and Date
  2016-03-17
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] First-Principles Simulations of Catalytic Reactions at the Water/CeO2(111) Interface: Role of the Acid-Base Sites2016
- Author(s)
  A. Nakayama, M. Tamura, K. Shimizu, and J. Hasegawa
- Organizer
  ICC Pre-symposium of 16th International Congress on Catalysis
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2016-06-30
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 酸化セリウム触媒の酸・塩基特性に関する理論的研究2016
- Author(s)
  中山哲，田村正純，清水研一，長谷川淳也
- Organizer
  第30回分子シミュレーション討論会
- Place of Presentation
  大阪大学（大阪府豊中市）
- Year and Date
  2016-11-30
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] First-principles simulations of oxygen vacancy transport at the metal/metal-oxide interface2016
- Author(s)
  A. Nakayama
- Organizer
  ICCMSE 2016 (Computational Chemistry)
- Place of Presentation
  アテネ（ギリシャ）
- Year and Date
  2016-03-17
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] 第一原理シミュレーションによる抵抗変化型メモリの動作機構の検討2016
- Author(s)
  中山哲
- Organizer
  精密工学会超精密加工専門委員会第69回研究会
- Place of Presentation
  ホテル新大阪コンファレンスセンター（大阪府大阪市）
- Year and Date
  2016-01-15
- Invited
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Catalytic reactions at the liquid/metal-oxide interface: role of the acid-base sites2016
- Author(s)
  A. Nakayama
- Organizer
  Japan-France-Spain Joint Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  京都大学（京都府京都市）
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] 酸化セリウム触媒の酸・塩基特性に関する理論的研究2016
- Author(s)
  中山哲，田村正純，清水研一，長谷川淳也
- Organizer
  第30回分子シミュレーション討論会
- Place of Presentation
  大阪大学（大阪府豊中市）
- Year and Date
  2016-11-30
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] Catalytic reactions at the liquid/metal-oxide interface: role of the acid-base sites2016
- Author(s)
  A. Nakayama
- Organizer
  Japan-France-Spain Joint Symposium on Theoretical and Computational Science of Complex Systems
- Place of Presentation
  京都大学（京都府京都市）
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] First-principles simulations of oxygen vacancy transport at the metal/metal-oxide interface2016
- Author(s)
  A. Nakayama, J. Hasegawa, and H. Nakamura
- Organizer
  The 5th International Conference on MEXT Project of Integrated Research on Chemical Synthesis “Chemical Science for Future Societies”
- Place of Presentation
  名古屋大学東山キャンパス（愛知県名古屋市）
- Year and Date
  2016-01-29
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] Catalytic Reactions at the Water/Ceria Interface: Role of the Acid-Base Sites2016
- Author(s)
  A. Nakayama
- Organizer
  JST International Symposium on Multi-Scale Simulation of Condensed-Phase Reacting Systems (MSCRS2016)
- Place of Presentation
  名古屋大学（愛知県名古屋市）
- Year and Date
  2016-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Role of the Acid-Base Sites in Catalytic Reactions at the Water/CeO2(111) Interface: First-Principles Simulations2016
- Author(s)
  A. Nakayama
- Organizer
  International Symposium on Pure & Applied Chemistry (ISPAC) 2016
- Place of Presentation
  クチン（マレーシア）
- Year and Date
  2016-08-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-16H00952
[Presentation] First-principles simulations of the switching mechanism in tantalum oxide-based resistive memory devices2015
- Author(s)
  A. Nakayama, J. Hasegawa, and H. Nakamura
- Organizer
  PACIFICHEM 2015, Symposium (#408), Single-Molecule Function and Measurements
- Place of Presentation
  ホノルル（アメリカ）
- Year and Date
  2015-12-15
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] First-principles simulations of the switching mechanism in tantalum oxide-based resistive memory devices2015
- Author(s)
  A. Nakayama, J. Hasegawa, and H. Nakamura
- Organizer
  First International Symposium of Institute for Catalysis － Global Collaboration in Catalysis Science toward Sustainable Society
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2015-10-13
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] First-principles simulations of the switching mechanism in tantalum oxide-based resistive memory devices2015
- Author(s)
  A. Nakayama, J. Hasegawa, and H. Nakamura
- Organizer
  Psi-k 2015 Conference
- Place of Presentation
  サン・セバスティアン（スペイン）
- Year and Date
  2015-09-06
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] Computational Study of Excited-State Relaxation Dynamics of Pyrimidine Bases2015
- Author(s)
  A. Nakayama
- Organizer
  The International Conference on Theoretical and High-Performance Computational Chemistry (ICT-HPCC15)
- Place of Presentation
  青島（中国）
- Year and Date
  2015-09-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Vibrational spectroscopy of noble-gas compounds in matrix environments: a hybrid quantum-classical simulation2015
- Author(s)
  A. Nakayama
- Organizer
  PACIFICHEM 2015
- Place of Presentation
  ホノルル（アメリカ）
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] First-principles simulations of the switching mechanism in tantalum oxide-based resistive memory devices2015
- Author(s)
  A. Nakayama, J. Hasegawa, and H. Nakamura
- Organizer
  International Workshop on Molecular Architectonics
- Place of Presentation
  知床グランドホテル（北海道斜里郡斜里町）
- Year and Date
  2015-08-03
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] タンタル酸化物における酸素欠陥濃度と電気伝導度の相関に関する理論的研究2015
- Author(s)
  中山哲，長谷川淳也，中村恒夫
- Organizer
  第116回触媒討論会
- Place of Presentation
  三重大学（三重県津市）
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] Excite-State Relaxation Dynamics of Pyrimidine Bases2015
- Author(s)
  A. Nakayama
- Organizer
  The 15th ICQC Satellite Meeting, “Recent Advances in Quantum Dynamics and Thermodynamics of Complex Systems”
- Place of Presentation
  北京（中国）
- Year and Date
  2015-06-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] Vibrational spectroscopy of noble-gas compounds in matrix environments: a hybrid quantum-classical simulation2015
- Author(s)
  A. Nakayama
- Organizer
  PACIFICHEM 2015, Symposium (#199), Recent Progress in Matrix Isolation Species
- Place of Presentation
  ホノルル（アメリカ）
- Year and Date
  2015-12-15
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] First-principles simulations of oxygen vacancy transport at the metal/metal-oxide interface2015
- Author(s)
  A. Nakayama
- Organizer
  First International Symposium of Institute for Catalysis － Global Collaboration in Catalysis Science Toward Sustainable Society
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2015-10-13
- Invited
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] タンタル酸化物を用いた抵抗変化型メモリにおける動作機構の検討2015
- Author(s)
  中山哲，長谷川淳也，中村恒夫
- Organizer
  第6回分子アーキテクトニクス研究会
- Place of Presentation
  京都大学桂キャンパス（京都府京都市）
- Year and Date
  2015-10-23
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] First-principles simulations of oxygen vacancy transport at the metal/metal-oxide interface2015
- Author(s)
  A. Nakayama
- Organizer
  First International Symposium of Institute for Catalysis － Global Collaboration in Catalysis Science Toward Sustainable Society
- Place of Presentation
  北海道大学（北海道札幌市）
- Year and Date
  2015-10-13
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] Excite-State Relaxation Dynamics of Pyrimidine Bases2015
- Author(s)
  A. Nakayama
- Organizer
  The 15th ICQC Satellite Meeting
- Place of Presentation
  北京（中国）
- Year and Date
  2015-06-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K06563
[Presentation] Computational Study of Excited-State Relaxation Dynamics of Pyrimidine Bases2015
- Author(s)
  A. Nakayama
- Organizer
  The International Conference on Theoretical and High-Performance Computational Chemistry (ICT-HPCC15)
- Place of Presentation
  青島（中国）
- Year and Date
  2015-09-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] 励起状態QM/MM-MDシミュレーションによるクマリン120蛍光スペクトル溶媒依存性の解析2014
- Author(s)
  佐藤貴暁、岡井昌幸、原渕祐、中山哲、武次徹也
- Organizer
  反応経路探索ニューフロンティア2014
- Place of Presentation
  東広島
- Year and Date
  2014-09-20
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] エネルギー・環境問題に資する大規模理論計算先導型革新的触媒開発2014
- Author(s)
  武次徹也、前田理、小林正人、長谷川淳也、中山哲、中谷直輝、中井浩巳
- Organizer
  ポスト京に向けたTCCI インフォーマル研究会‐社会的な貢献を考えた計算分子科学の研究課題；５年後を見据えて‐
- Place of Presentation
  名古屋
- Year and Date
  2014-05-21
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases2012
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  Cambodian Malaysian Chemical Conference (CMCC)
- Place of Presentation
  Angkor Century Resort & Spa (Cambodia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations2012
- Author(s)
  A.Nakayama
- Organizer
  The 5th GCOE International Symposium
- Place of Presentation
  北海道大学(札幌市)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] PtCO,PdCO分子のマトリックス振動分光における特異的希ガス効果の理論的解明2012
- Author(s)
  小野ゆり子、中山哲、高柳敏幸、武次徹也
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京大学安田講堂
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2012
- Author(s)
  K. Niimi, A. Nakayama, Y. Ono, and T. Taketsugu
- Organizer
  The 5th GCOE International Symposium
- Place of Presentation
  Hokkaido University
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Excited-state QM/MM-MD simulations of small organic molecules in the solution phase2012
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  17th Malaysian Chemical Congress (17MCC)
- Place of Presentation
  Putra World Trade Centre (Malaysia)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] マトリックス中における希ガス複合体の振動スペクトルシミュレーション2012
- Author(s)
  新見佳祐、中山哲、小野ゆり子、武次徹也
- Organizer
  第15回理論化学討論会
- Place of Presentation
  仙台市福祉プラザ
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Excited-state QM/MM-MD simulations of small organic molecules in the solution phase2012
- Author(s)
  Akira Nakayama
- Organizer
  17th Malaysian Chemical Congress (17MCC)
- Place of Presentation
  Putra World Trade Centre (Kuala Lumpur, Malaysia)
- Invited
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 第一原理シミュレーションによる溶液内光化学反応と自由エネルギー解析2012
- Author(s)
  中山哲
- Organizer
  第13回大つくば物理化学セミナー
- Place of Presentation
  城西大学鋸南セミナーハウス
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Organizer
  MATRIX2011
- Place of Presentation
  Vancouver, Canada
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 希ガスマトリックス中における振動スペクトルシュミレーション:XeBeOへの適用2011
- Author(s)
  新見佳祐、中山哲、小野ゆり子、武次徹也
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] 希ガスマトリックス振動分光シミュレーション手法の開発:Xe-BeOへの適用2011
- Author(s)
  新見佳祐、中山哲、小野ゆり子、武次徹也
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A. Nakayama
- Organizer
  MATRIX2011(招待講演)
- Place of Presentation
  The University of British Columbia（カナダ)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A.Nakayama
- Organizer
  MATRIX2011
- Place of Presentation
  University of British Columbia (Canada)(招待講演)
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases2011
- Author(s)
  A.Nakayama
- Organizer
  The 5th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC5)
- Place of Presentation
  Novotel Royal Lakeside Rotorua(ニュージーランド)
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes2011
- Author(s)
 A. Nakayama and T. Taketsugu
- Organizer
 the 14^<th> Asian Chemical Congress(14ACC)
- Place of Presentation
 Bangkok, Thailand
- Data Source
 KAKENHI-PROJECT-21750001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Organizer
  MATRIX2011, UBC
- Place of Presentation
  Vancouver, Canada
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  the 5th Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC5)
- Place of Presentation
  Rotorua, New Zealand
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Ultrafast deactivation channel of electronically excited states of diphenyl and triphenyl methane dyes2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  WATOC2011
- Place of Presentation
  Santiago de Compostela, Spain
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  the 14th Asian Chemical Congress (14ACC)
- Place of Presentation
  Bangkok, Thailand
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes2011
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  the 14th Asian Chemical Congress (14ACC)
- Place of Presentation
  Queen Sirikit National Convention Center (Thailand)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices2011
- Author(s)
  A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
- Organizer
  MATRIX2011
- Place of Presentation
  University of British Columbia (Canada)
- Data Source
  KAKENHI-PROJECT-23655001
[Presentation] Nonradiative decay of electronically excited states of triphenyl methanedyes2011
- Author(s)
  A.Nakayama
- Organizer
  the 14th Asian Chemical Congress
- Place of Presentation
  Queen Sirikit National Convention Center (Thailand)(招待講演)
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations2010
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  The 70th Okazaki International Conference on Molecular mechanism of photosynthetic energy conversion : the present research and future prospects
- Place of Presentation
  Okazaki, Japan
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations2010
- Author(s)
  A.Nakayama
- Organizer
  PACIFICHEM 2010
- Place of Presentation
  Honolulu, HI, USA
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] 理論化学・計算化学とは?-分子科学の視点から-2010
- Author(s)
  中山哲
- Organizer
  第26回緑陰セミナー
- Place of Presentation
  札幌(招待講演)
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] 理論化学・計算化学とは?-分子科学の視点から-2010
- Author(s)
  中山哲
- Organizer
  第26回緑陰セミナー
- Place of Presentation
  札幌市青少年山の家、札幌
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface2010
- Author(s)
  A.Nakayama
- Organizer
  Pacifichem2010
- Place of Presentation
  Honolulu, USA 招待講演
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : Ab initio calculations2010
- Author(s)
  A.Nakayama
- Organizer
  Pacifichem2010
- Place of Presentation
  Honolulu, USA
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations2010
- Author(s)
  A.Nakayama
- Organizer
  70th Okazaki Conference : Molecular Mechanism of Photosynthetic Energy Conversion : The present research and future prospects
- Place of Presentation
  Okazaki
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 凝縮系の量子シミュレーション2010
- Author(s)
  中山哲
- Organizer
  第11回大つくば物理化学セミナー
- Place of Presentation
  千葉県安房郡鋸南町(招待講演)
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations2010
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  PACIFICHEM 2010
- Place of Presentation
  Honolulu, HI
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations2010
- Author(s)
  A.Nakayama
- Organizer
  The 70th Okazaki International Conference
- Place of Presentation
  Okazaki, Japan
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface2010
- Author(s)
  A.Nakayama
- Organizer
  PACIFICHEM 2010
- Place of Presentation
  Honolulu, HI, USA
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface2010
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  PACIFICHEM 2010
- Place of Presentation
  Symposium on Advances in Quantum Monte Carlo, Honolulu
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] 凝縮系の量子シミュレーション2010
- Author(s)
  中山哲
- Organizer
  第11回大つくば物理化学セミナー
- Place of Presentation
  城西大学鋸南セミナーハウス、安房郡鋸南町
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A.Nakayama
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  ヘルシンキ,フィンランド
- Year and Date
  2009-06-22
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  ICQC2009
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] QM/MM-AIMD法によるクマリン151励起状態緩和過程の理論的研究2009
- Author(s)
  喜名大輔、中山哲、野呂武司、Mark S. Gordon、武次徹也
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京、東京大学
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] 経路積分法を基にした分子シミュレーション2009
- Author(s)
  中山哲
- Organizer
  東海理論化学セミナー
- Place of Presentation
  岐阜大学地域科学部、岐阜
- Year and Date
  2009-12-12
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Ab initio molecular dynamics simulation with internal constraint on photoisomerization of azobenzene in nπ* state2009
- Author(s)
  Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009
- Author(s)
  A.Nakayama
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  ヘルシンキフィンランド
- Year and Date
  2009-06-22
- Data Source
  KAKENHI-PROJECT-20655001
[Presentation] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009
- Author(s)
  T. Taketsugu, D. Kina, P. Arora, A. Nakayama, T. Noro, and M. S. Gordon
- Organizer
  13th International Congress of Quantum Chemistry
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-21350002
[Presentation] Efficient sampling for ab initio Monte Carlo simulation of moleculaz clusters using an interpolated potential energy surface2009
- Author(s)
  A.Nakayama
- Organizer
  13th International Congress of Ouantum Chemistry
- Place of Presentation
  ヘルシンキ, フィンランド
- Year and Date
  2009-06-22
- Data Source
  KAKENHI-PROJECT-18066001
[Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations2009
- Author(s)
  A.Nakayama
- Organizer
  APCTCC4
- Place of Presentation
  Port Dickson, Malaysia
- Year and Date
  2009-12-21
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations2009
- Author(s)
  A. Nakayama and T. Taketsugu
- Organizer
  Asian Pacific Conference of Theoretical and Computational Chemistry
- Place of Presentation
  Port Dickson, Malaysia
- Data Source
  KAKENHI-PROJECT-21750001
[Presentation] 半古典動力学法による液体水素の量子ダイナミクス2007
- Author(s)
  中山哲
- Organizer
  水素アトミクス研究会
- Place of Presentation
  北海道大学
- Data Source
  KAKENHI-PROJECT-18750002
[Presentation] Photophysics of DNA bases: potential energy surfaces and relaxation dynamics
- Author(s)
  A. Nakayama
- Organizer
  the 18th Malaysian International Chemical Congress (18MICC) 2014
- Place of Presentation
  クアラルンプール（マレーシア）
- Year and Date
  2014-11-03 – 2014-11-05
- Invited
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] Functionalization of boron nitride nanosheets by a metal support for the oxygen reduction reaction
- Author(s)
  A. Lyalin, A. Nakayama, K. Uosaki, and T. Taketsugu
- Organizer
  第17回「微粒子と無機クラスターに関する国際シンポジウム（ISSPIC17）」
- Place of Presentation
  Fukuoka
- Year and Date
  2014-09-07 – 2014-09-12
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] Computational study of relaxation dynamics of pyrimidine bases in the gas and solution phases
- Author(s)
  A. Nakayama
- Organizer
  Vietnam Malaysia International Chemical Congress (VMICC) 2014
- Place of Presentation
  ハノイ（ベトナム）
- Year and Date
  2014-11-07 – 2014-11-10
- Invited
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] 量子シミュレーションによる原子核・電子の複合系ダイナミクス
- Author(s)
  中山哲
- Organizer
  第114回触媒討論会
- Place of Presentation
  広島大学東広島キャンパス（広島県東広島市）
- Year and Date
  2014-09-25 – 2014-09-27
- Invited
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] 抵抗変化型メモリにおける酸素欠陥の生成過程に関する第一原理シミュレーション
- Author(s)
  中山哲、中村恒夫、浅井美博
- Organizer
  第5回分子アーキテクトニクス研究会
- Place of Presentation
  大阪大学豊中キャンパス（大阪府豊中市）
- Year and Date
  2014-11-25 – 2014-11-26
- Data Source
  KAKENHI-PUBLICLY-26110501
[Presentation] 励起状態QM/MM-MDシミュレーションによるクマリン120蛍光スペクトル溶媒依存性の解析
- Author(s)
  佐藤貴暁, 岡井昌幸, 原渕祐, 中山哲, 武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] アルゴンマトリックス中のギ酸分子の光解離反応におけるコンフォメーションメモリー：励起状態QM/MM-MDシミュレーション
- Author(s)
  新見佳祐，中山哲，前田理，武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] ピリミジン誘導体の溶液内光物理過程に関する理論的研究
- Author(s)
  岡井昌幸，中山哲，山崎祥平，武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  東広島
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-26288001
[Presentation] 複雑分子系に対しての量子シミュレーション
- Author(s)
  中山哲
- Organizer
  分子科学若手の会・夏の学校
- Place of Presentation
  いこいの村能登半島（石川県志賀町）
- Year and Date
  2014-08-18 – 2014-08-22
- Invited
- Data Source
  KAKENHI-PUBLICLY-26110501

1. TAKETSUGU Tetsuya (90280932)

# of Collaborated Projects: 5 results

# of Collaborated Products: 45 results
2. NORO Takeshi (50125340)

# of Collaborated Projects: 4 results

# of Collaborated Products: 12 results
3. Tomishige Keiichi (50262051)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
4. 近藤寛 (80302800)

# of Collaborated Projects: 2 results

# of Collaborated Products: 7 results
5. 田村正純 (10635551)

# of Collaborated Projects: 2 results

# of Collaborated Products: 7 results
6. 前田理 (60584836)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
7. 椿範立 (00272401)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. 関根泰 (20302771)

# of Collaborated Projects: 1 results

# of Collaborated Products: 5 results
9. 天尾豊 (80300961)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
10. 斎藤進 (90273268)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
11. Nisanth Nair N.

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. LYALIN Andrey

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
13. YAMASHITA Ken

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
14. 山崎祥平

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
15. 富重圭一

# of Collaborated Projects: 0 results

# of Collaborated Products: 41 results
16. 長谷川淳也

# of Collaborated Projects: 0 results

# of Collaborated Products: 4 results
17. 藪下瑞帆

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
18. 池田龍志

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

NAKAYAMA Akira 中山 哲

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不揮発性抵抗変化メモリの動作機構解明と集積化への展開Principal Investigator

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Thermal and solvent effects on catalytic reactions over heterogeneous catalysisPrincipal Investigator

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単一分子接合の形成過程と構造熱揺らぎに関する第一原理シミュレーションPrincipal Investigator

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Development of dynamical simulation method for quantum liquids and its extension to identical particle systemsPrincipal Investigator

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新しい量子多体系ダイナミクス手法の開発とその応用Principal Investigator

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[Book] QM/MM study of excited state solvation dynamics of biomolecules2010

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[Book] QM/MM Study of Excited State Solvation Dynamics of Biomolecules, Hydrogen Bonding and Transfer in the Excited State( edited by K.-L.Han and G.-J.Zhao)2010

Author(s)

NAKAYAMA Akira 中山哲