NAKATANI NAOKI 中谷直輝

… Alternative Names

Nakatani Naoki 中谷直輝

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Researcher Number	00723529
Other IDs
Affiliation (Current)	2025: 東京都立大学, 理学研究科, 教授
Affiliation (based on the past Project Information) *help	2022 – 2024: 東京都立大学, 理学研究科, 教授 2020 – 2022: 東京都立大学, 理学研究科, 准教授 2019: 首都大学東京, 理学研究科, 准教授 2016 – 2017: 首都大学東京, 理工学研究科, 准教授 2015 – 2016: 北海道大学, 触媒科学研究所, 助教
Review Section/Research Field	Principal Investigator Basic Section 32010:Fundamental physical chemistry-related / Science and Engineering / Analytical chemistry Except Principal Investigator Basic Section 31010:Nuclear engineering-related / Medium-sized Section 33:Organic chemistry and related fields / Physical chemistry
Keywords	Principal Investigator 量子化学 / 遷移金属錯体 / X線吸収スペクトル / 量子化学計算 / 構造解析 / CASPT2法 / 時間依存DFT法 / XANESスペクトル / 反応解析 / 触媒化学 … More / 分子結晶 / 周期的QM/MM法 / 結晶パッキング / クロミズム / 錯体化学 / 周期的QM/MM / 密度行列繰り込み群 / 結晶構造探索 / ベイポクロミズム / 相対論効果 / 密度行列繰込み群 / 内殻イオン化状態 / Ｘ線吸収スペクトル / 内殻励起状態 / 電子状態理論 … More Except Principal Investigator 電子状態 / 多配置摂動論 / 密度行列繰り込み群法 / 多参照摂動論 / 相対論的電子相関プログラム / 量子化学 / 相対論 / CASPT2 / アクチノイド化合物 / RMCシミュレーション / TD-DFT計算 / 前周期遷移金属錯体触媒 / 分子触媒 / RMSシミュレーション / TD‐DFT計算 / XAFS解析 / 活性種解析 / X線吸収分光 / 有機金属化学 / 結晶効果 / 溶媒効果 / 多核錯体 / 反応性 / ｄ電子 / 触媒・化学プロセス / 分子性固体 / 超分子化学 / 触媒化学プロセス / 理論計算化学 / 有機金属錯体 / 触媒作用 / 化学結合 / 分子物性 / 構造 / 遷移金属錯体 / 電子状態理論 Less

Development of relativistic electron correlation method toward actinide compounds
- Principal Investigator
  
  Abe Minori
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 31010:Nuclear engineering-related
- Research Institution
  Hiroshima University
XANES-hybrid theoretical studies on the reaction mechanisms of transition metal complexesPrincipal Investigator
- Principal Investigator
  
  中谷直輝
- Project Period (FY)
  2021 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Tokyo Metropolitan University
Theoretical study on the geometry and electronic structures of soft-crystals based on periodic QM/MM methodPrincipal Investigator
- Principal Investigator
  
  中谷直輝
- Project Period (FY)
  2020 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Tokyo Metropolitan University
XAS Analysis of Catalytically Active Species in Olefin Polymerization/ Dimerization using Molecular Complex Catalysts with Early Transition Metals
- Principal Investigator
  
  NOMURA Kotohiro
- Project Period (FY)
  2019 – 2022
- Research Category
  
  Fund for the Promotion of Joint International Research (Fostering Joint International Research (B))
- Review Section
  
  Medium-sized Section 33:Organic chemistry and related fields
- Research Institution
  Tokyo Metropolitan University
Accurate computational analysis for core-ionized and core-excitation spectra of transition metal elementsPrincipal Investigator
- Principal Investigator
  
  Nakatani Naoki
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Analytical chemistry
- Research Institution
  Tokyo Metropolitan University
  Hokkaido University
Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study
- Principal Investigator
  
  Sakaki Shigeyoshi
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University

All 2024 2023 2022 2021 2020 2019 2017 2016 2015

All Journal Article Presentation

[Journal Article] Counteranion-induced structural isomerization of phosphine-protected PdAu8 and PtAu8 cluster2023
- Author(s)
  Y. Fujiki, T. Matsuyama, S. Kikkawa, J. Hirayama, H. Takaya, N. Nakatani, N. Yasuda, K. Nitta, Y. Negishi, S. Yamazoe
- Journal Title
  
  Commun. Chem.,
  
  Volume: 6
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19KK0139
[Journal Article] How does multi-reference computation change the catalysis chemistry? DFT and CASPT2 studies of the Cu-catalysed coupling reactions between aryl iodides and β-diketones2023
- Author(s)
  He Nan、Nakatani Naoki、Hada Masahiko
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 25 Issue: 42 Pages: 28871-28884
- DOI
  10.1039/d3cp03418f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K21101
[Journal Article] Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching2022
- Author(s)
  Nomiya Kaito、Nakatani Naoki、Nakayama Naofumi、Goto Hitoshi、Nakagaki Masayuki、Sakaki Shigeyoshi、Yoshida Masaki、Kato Masako、Hada Masahiko
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 126 Issue: 42 Pages: 7687-7694
- DOI
  10.1021/acs.jpca.2c06079
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05094, KAKENHI-PROJECT-21K05105, KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-23K21101
[Journal Article] Theoretical Studies of Reaction Mechanisms for Half-Titanocene-Catalyzed Styrene Polymerization, Ethylene Polymerization, and Styrene-Ethylene Copolymerization: Roles of the Neutral Ti(III) and the Cationic Ti(IV) Species2021
- Author(s)
  Yi Jun、Nakatani Naoki、Tomotsu Norio、Nomura Kotohiro、Hada Masahiko
- Journal Title
  
  Organometallics
  
  Volume: 40 Issue: 6 Pages: 643-653
- DOI
  10.1021/acs.organomet.0c00715
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19K22171, KAKENHI-PROJECT-19KK0139, KAKENHI-PUBLICLY-20H04676, KAKENHI-PROJECT-18H01982
[Journal Article] Transmission Electron Microscopy Study of the Morphology of Ices Composed of H2O, CO2, and CO on Refractory Grains2021
- Author(s)
  Kouchi, A., Tsuge, M., Hama, T., Oba, Y., Okuzumi, S., Sirono, S.-. iti ., Momose, M., Nakatani, N., Furuya, K., Shimonishi, T., Yamazaki, T., Hidaka, H., Kimura, Y., Murata, K.-. ichiro ., Fujita, K., Nakatsubo, S., Tachibana, S., & Watanabe, N.
- Journal Title
  
  The Astrophysical Journal
  
  Volume: 918 Issue: 2 Pages: 45-45
- DOI
  10.3847/1538-4357/ac0ae6
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K03926, KAKENHI-PROJECT-19K21887, KAKENHI-PROJECT-17H06087, KAKENHI-PUBLICLY-20H04676, KAKENHI-PUBLICLY-21H05421, KAKENHI-PROJECT-19H00712, KAKENHI-PROJECT-20H00205, KAKENHI-PROJECT-21H04501, KAKENHI-PROJECT-21H01139, KAKENHI-PROJECT-21H01143, KAKENHI-PROJECT-21H01824, KAKENHI-PLANNED-20H05846, KAKENHI-PROJECT-17H01103, KAKENHI-PLANNED-18H05438, KAKENHI-PLANNED-18H05441
[Journal Article] Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerisation2020
- Author(s)
  Yi Jun、Nakatani Naoki、Nomura Kotohiro
- Journal Title
  
  Dalton Transactions
  
  Volume: 49 Issue: 24 Pages: 8008-8028
- DOI
  10.1039/d0dt01139h
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19KK0139, KAKENHI-PROJECT-18H01982
[Journal Article] Synthesis and Structural Analysis of Four Coordinate (Arylimido)niobium(V) Dimethyl Complexes Containing Phenoxide Ligand: MAO-Free Ethylene Polymerization by the Cationic Nb(V)?Methyl Complex2020
- Author(s)
  Koide Koji、Yi Jun、Kuboki Masaharu、Yamazoe Seiji、Nakatani Naoki、Nomura Kotohiro
- Journal Title
  
  Organometallics
  
  Volume: 39 Issue: 20 Pages: 3742-3758
- DOI
  10.1021/acs.organomet.0c00567
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19KK0139, KAKENHI-PROJECT-18H01982
[Journal Article] Effect of Ligand on Electronic State of Gold in Ligand-Protected Gold Clusters Elucidated by X-ray Absorption Spectroscopy2020
- Author(s)
  T. Matsuyama, J. Hirayama,Y. Fujiki, S. Kikkawa, W. Kurashige, H. Asakura, N. Kawamura, Y. Negishi, N. Nakatani, K. Hatada, F. Ota, S. Yamazoe
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 125 Issue: 5 Pages: 3143-3149
- DOI
  10.1021/acs.jpcc.0c09369
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20K21178, KAKENHI-PROJECT-19KK0139, KAKENHI-PROJECT-18K18982, KAKENHI-PROJECT-20H02698
[Journal Article] Solution XAS analysis for exploring active species in syndiospecific styrene polymerization and 1-hexene polymerization using half-titanocene - MAO catalysts: Significant changes in the oxidation state in the presence of styrene2019
- Author(s)
  K. Nomura, I. Izawa, J. Yi, N. Nakatani, H. Aoki, T. Ina, T. Mitsudome, N. Tomotsu, S. Yamazoe
- Journal Title
  
  Organometallics
  
  Volume: 38 Issue: 22 Pages: 4497-4507
- DOI
  10.1021/acs.organomet.9b00638
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19KK0139, KAKENHI-WRAPUP-19H05451, KAKENHI-PROJECT-17H03457
[Journal Article] Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations2017
- Author(s)
  Naoki Nakatani and Sheng Guo
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 146 Issue: 9 Pages: 094102-094102
- DOI
  10.1063/1.4976644
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K20832
[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] 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] Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms2016
- Author(s)
  Garnet Kin-Lic Chan, Anna Kaselman, Naoki Nakatani, Zhendong Li, and Steven R. White
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 44 Issue: 1 Pages: 014102-014102
- DOI
  10.1063/1.4955108
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K20832
[Journal Article] Platinum-catalyzed reduction of amides with hydrosilanes bearing dual Si-H groups: a theoretical study of the reaction mechanism2015
- Author(s)
  Naoki Nakatani, Jun-ya Hasegawa, Yusuke Sunada, Hideo Nagashima
- Journal Title
  
  Dalton Trans.
  
  Volume: 44 Issue: 44 Pages: 19344-19356
- DOI
  10.1039/c5dt02767e
- NAID
  120005868256
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PLANNED-15H05805, KAKENHI-PROJECT-15H03770, KAKENHI-PROJECT-24685011
[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
[Presentation] Relativistic CASPT2 programbased on DIRAC software2024
- Author(s)
  M. Abe, K. Noda, Y. Masuda, R. Kashino, M. Hada, N. Nakatani, A. Yoshida, A. Sato, S. Iwamuro
- Organizer
  International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics (MPQCP 2024)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01864
[Presentation] アクチノイド化合物に適応可能な高精度相対論的多配置電子相関法の開発2024
- Author(s)
  阿部穣里, 野田紘平, 増田康人, 樫野理子, 波田雅彦, 中谷直輝, 吉田均, 佐藤有汰留, 岩室寿美果
- Organizer
  2023年度「アクチノイトの物性化学と応用・原子炉照射医療用RI製造に関する専門研究会」
- Invited
- Data Source
  KAKENHI-PROJECT-21H01864
[Presentation] DFT and CASPT2 studies of Fe-catalyzed coupling reaction: Effect of electron correlation2023
- Author(s)
  Nan He, Naoki Nakatani, and Masahiko Hada
- Organizer
  TACC 2023
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] Spin-Crossing Image NEB法による触媒的Feクロスカップリング反応の理論的研究2023
- Author(s)
  小瀬村祥明、He Nan、中谷直輝
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] DFT and CASPT2 studies of Fe-catalyzed coupling reaction: Effect of electron correlation2023
- Author(s)
  Nan He, Naoki Nakatani, and Masahiko Hada
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] X線吸収分光法によるタンタル酸化物クラスターの二酸化炭素活性化機構の解明2023
- Author(s)
  松山知樹，吉川聡一，河村直己，東晃太朗，中谷直輝，山添誠司
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] Theoretical studies of the catalytic alkene polymerizations based on the XAS-hybrid analyses using TDDFT method2023
- Author(s)
  Naoki Nakatani, Jun Yi, and Kotohiro Nomura
- Organizer
  Asian Polyolefin Workshop (APO 2023)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] Ni錯体のXANESスペクトルシミュレーションによる溶液中触媒活性種の同定2023
- Author(s)
  黒田峻裕、中谷直輝、吉川聡一、山添誠司、野村琴広
- Organizer
  第17回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] タンタル酸化物クラスター[Ta6O19]8－上でのCO2活性化機構の解明2022
- Author(s)
  松山知樹，吉川聡一，河村直己，東晃太朗，中谷直輝，山添誠司
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] 厳密2成分相対論法に基づく密度行列繰り込み群の新規プログラム開発2022
- Author(s)
  吉田玲、波田雅彦、中谷直輝、阿部穣里
- Organizer
  日本放射化学会第66回討論会(2022)
- Data Source
  KAKENHI-PROJECT-21H01864
[Presentation] Ni(II)キノノイド錯体のベイポクロミズムに関する理論的研究2022
- Author(s)
  野宮海音、中山尚史、後藤仁志、加藤昌子、中谷直輝、波田雅彦
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-20H04676
[Presentation] Lindqvist型[Ta6O19]8-;のCO2吸着挙動のin situ HERFD-XAS計測2022
- Author(s)
  松山知樹，吉川聡一，河村直己，東晃太朗，中谷直輝，山添誠司
- Organizer
  第25回XAFS討論会
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] Linear response theory and 2nd-order perturbation theory on the DMRG wavefunction2022
- Author(s)
  Naoki Nakatani
- Organizer
  Norway-Japan symposium on theoretical and experimental chemistry of complex systems
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] DFT and CASPT2 study of the Cu-catalyzed coupling reactions2022
- Author(s)
  Nan He, Naoki Nakatani, and Masahiko Hada
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] HERFD-XAS Study on Ligand Effect on the Electronic Structure of Au Clusters2022
- Author(s)
  Tomoki Matsuyama, Jun Hirayama, Yu Fujiki, Soichi Kikkawa, Wataru Kurashige, Hiroyuki Asakura, Naomi Kawamura, Yuichi Negishi, Naoki Nakatani, Keisuke Hatada, Seiji Yamazoe
- Organizer
  XAFS2022
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] Ni(Ⅱ)キノノイド錯体のベイポクロミズムに関する理論的研究2022
- Author(s)
  野宮海音、中山尚史、後藤仁志、加藤昌子、中谷直輝、波田雅彦
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] DFT and CASPT2 study of the Cu-catalyzed coupling reactions2022
- Author(s)
  Nan He, Naoki Nakatani, and Masahiko Hada
- Organizer
  第16回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] Linear response theory and 2nd-order perturbation theory on the DMRG wavefunction2022
- Author(s)
  Naoki Nakatani
- Organizer
  Norway-Japan symposium on theoretical and experimental chemistry of complex systems
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H04676
[Presentation] Base catalysis of polyanionic group V metal oxide clusters2022
- Author(s)
  Seiji Yamazoe, Yu Fujiki, Vorakit Chudatemiya, Soichi Kikkawa, Jun Hirayama, Kazuki Shibusawa, Naoki Nakatani
- Organizer
  TOCAT9
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] 溶液XAFS手法を用いたハーフチタノセン触媒によるシンジオ特異的スチレン重合の機構解析2021
- Author(s)
  岩瀬龍祐, 伊澤樹, 中谷直輝, 山添誠司, 野村琴広
- Organizer
  第51回石油・石油化学討論会
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] Ligand Effects on Electronic State of Ligand-Protected Gold Clusters Elucidated by HERFD-XAS2021
- Author(s)
  Tomoki Matsuyama, Yu Fujiki, Hikaru Takaya,Nobuhiro Yasuda, Naoki Nakatani, Jun Hirayama, Soichi Kikkawa, Seiji Yamazoe
- Organizer
  Pacifichem2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] 周期的QM/MM法を用いたNi(Ⅱ)キノノイド錯体のベイポクロミズムに関する理論的研究2021
- Author(s)
  野宮海音、中谷直輝、中垣雅之、榊茂好、加藤昌子、波田雅彦
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PUBLICLY-20H04676
[Presentation] Theoretical study on the XANES spectra of Ti, V, and Nb complexes2021
- Author(s)
  Naoki Nakatani
- Organizer
  2nd International Electronic Conference on Catalysis Science
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] Elucidation of Ligand Effects on Electronic State of Ligand-Protected，poster Au Clusters Using HERFD-XAS2021
- Author(s)
  Tomoki Matsuyama, Jun Hirayama, Yu Fujiki, Soichi Kikkawa, Wataru Kurashige, Hiroyuki Asakura, Naomi Kawamura, Yuichi Negishi, Naoki Nakatani, Keisuke Hatada, Fukiko Ota, Seiji Yamazoe
- Organizer
  MATERIALS RESEARCH MEETING 2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19KK0139
[Presentation] 遷移金属錯体のXANESスペクトルシミュレーションと触媒反応解析2021
- Author(s)
  中谷直輝
- Organizer
  第51回石油・石油化学討論会
- Invited
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] 周期的QM/MM法を用いたNi(Ⅱ)キノノイド錯体のベイポクロミズムに関する理論的研究2021
- Author(s)
  野宮海音、中谷直輝、中垣雅之、榊茂好、加藤昌子、波田雅彦
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] Spin-crossing Image NEBの開発と遷移金属錯体の系間交差反応への応用2021
- Author(s)
  井上悠貴、中谷直輝、波田雅彦
- Organizer
  第15回分子科学討論会
- Data Source
  KAKENHI-PROJECT-23K21101
[Presentation] Pd-Siクラスターの構造と電子状態に関する理論的研究2020
- Author(s)
  富田大樹、中谷直輝、砂田祐輔、波田雅彦
- Organizer
  分子科学オンライン討論会
- Data Source
  KAKENHI-PUBLICLY-20H04676
[Presentation] TDDFT studies on the XANES spectra of Ti and V complex catalysts2020
- Author(s)
  Naoki Nakatani、Jun Yi、Masahiko Hada
- Organizer
  Japan-Norway Bilateral Symposium from Fundamental Chemistry to Porous Materials: Theory and Experiment, Aug. 20-21, 2020, Online
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-20H04676
[Presentation] Density matrix renormalization group on the MOLCAS program package: Implementation and practical applications2017
- Author(s)
  Naoki Nakatani
- Organizer
  日本化学会第97回春季年会
- Place of Presentation
  慶應義塾大学日吉キャンパス（神奈川県横浜市）
- Year and Date
  2017-03-16
- Data Source
  KAKENHI-PROJECT-15K20832
[Presentation] QC-DMRG Algorithm on the Tree Tensor Network States2016
- Author(s)
  Naoki Nakatani
- Organizer
  Tensor Network States: Algorithms and Applications
- Place of Presentation
  岡崎コンファレンスセンター（愛知県岡崎市）
- Year and Date
  2016-01-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K20832
[Presentation] Quantum chemistry DMRG algorithm on the tree tensor network states (TTNS)2016
- Author(s)
  Naoki Nakatani
- Organizer
  The 75th Okazaki Conference, “Tensor Network States: Algorithms and Applications
- Place of Presentation
  Okazaki, Japan
- Year and Date
  2016-01-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] Matrix Product Multi-Linear Algebra Library2016
- Author(s)
  Naoki Nakatani
- Organizer
  International Workshop on Tensor Networks and Quatnum Many-Body Problems
- Place of Presentation
  東京大学物性研究所（千葉県柏市）
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K20832
[Presentation] Ab Initio Quantum Chemistry for Iron Complexes2016
- Author(s)
  Naoki Nakatani
- Organizer
  Base Metal Catalysis Symposium
- Place of Presentation
  Princeton University（ニュージャージー州、アメリカ合衆国）
- Year and Date
  2016-09-02
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K20832
[Presentation] On the Geometry and Electronic Structures of Iron-Sulfur Clusters: A Density Matrix Renormalization Group Study2015
- Author(s)
  Naoki Nakatani, Jun-ya Hasegawa
- Organizer
  第65回錯体化学討論会
- Place of Presentation
  奈良女子大学（奈良県奈良市）
- Year and Date
  2015-09-21
- Data Source
  KAKENHI-PROJECT-15K20832

1. Sakaki Shigeyoshi (20094013)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
2. NOMURA Kotohiro (20304165)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
3. Abe Minori (60534485)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
4. 青野信治 (70750769)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. 畑田圭介 (00813700)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
6. 平山純 (10816888)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. 山添誠司 (40510243)

# of Collaborated Projects: 1 results

# of Collaborated Products: 11 results
8. 吉川聡一 (80878322)

# of Collaborated Projects: 1 results

# of Collaborated Products: 8 results
9. 波田雅彦 (20228480)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
10. NAKAYAMA Akira

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
11. 長谷川淳也

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
12. 根岸雄一

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
13. 吉田将己

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
14. 奥住聡

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

NAKATANI NAOKI 中谷 直輝

Nakatani Naoki 中谷 直輝

Research Projects

Research Products

Co-Researchers

Development of relativistic electron correlation method toward actinide compounds

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XANES-hybrid theoretical studies on the reaction mechanisms of transition metal complexesPrincipal Investigator

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Theoretical study on the geometry and electronic structures of soft-crystals based on periodic QM/MM methodPrincipal Investigator

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XAS Analysis of Catalytically Active Species in Olefin Polymerization/ Dimerization using Molecular Complex Catalysts with Early Transition Metals

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Accurate computational analysis for core-ionized and core-excitation spectra of transition metal elementsPrincipal Investigator

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Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study

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[Journal Article] Counteranion-induced structural isomerization of phosphine-protected PdAu8 and PtAu8 cluster2023

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[Journal Article] How does multi-reference computation change the catalysis chemistry? DFT and CASPT2 studies of the Cu-catalysed coupling reactions between aryl iodides and β-diketones2023

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[Journal Article] Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching2022

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[Journal Article] Theoretical Studies of Reaction Mechanisms for Half-Titanocene-Catalyzed Styrene Polymerization, Ethylene Polymerization, and Styrene-Ethylene Copolymerization: Roles of the Neutral Ti(III) and the Cationic Ti(IV) Species2021

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[Journal Article] Transmission Electron Microscopy Study of the Morphology of Ices Composed of H2O, CO2, and CO on Refractory Grains2021

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[Journal Article] Solution XANES and EXAFS analysis of active species of titanium, vanadium complex catalysts in ethylene polymerisation/dimerisation and syndiospecific styrene polymerisation2020

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[Journal Article] Synthesis and Structural Analysis of Four Coordinate (Arylimido)niobium(V) Dimethyl Complexes Containing Phenoxide Ligand: MAO-Free Ethylene Polymerization by the Cationic Nb(V)?Methyl Complex2020

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[Journal Article] Effect of Ligand on Electronic State of Gold in Ligand-Protected Gold Clusters Elucidated by X-ray Absorption Spectroscopy2020

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NAKATANI NAOKI 中谷直輝

Nakatani Naoki 中谷直輝