Yanai Takeshi 柳井毅

… Alternative Names

Takeshi Yanai 柳井毅

YANAI Takeshi 柳井毅

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Researcher Number	00462200
Other IDs
Affiliation (Current)	2025: 名古屋大学, 理学研究科(WPI), 教授
Affiliation (based on the past Project Information) *help	2021 – 2025: 名古屋大学, 理学研究科(WPI), 教授 2018: 名古屋大学, 理学研究科(WPI), 教授 2013 – 2017: 分子科学研究所, 理論・計算分子科学研究領域, 准教授 2015: 分子科学研究所, 理論・計算分子科学領域, 准教授 2012: 分子科学研究所, 理論・計算分子科学領域, 准教授 2012: 分子科学研究所, 理論分子科学第一研究部門, 准教授 2008 – 2011: Institute for Molecular Science, 理論・計算分子科学研究領域, 准教授
Review Section/Research Field	Principal Investigator Physical chemistry / Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields / Science and Engineering / Transformative Research Areas, Section (II) / Basic Section 32010:Fundamental physical chemistry-related / Science and Engineering Except Principal Investigator Science and Engineering / Physical chemistry
Keywords	Principal Investigator 電子相関 / 理論化学 / 理論計算 / 励起状態 / 密度行列繰り込み群 / 量子化学 / プロトン移動 / 多参照理論 / ラジカル / フォトクロミズム … More / 光化学 / 計算化学 / 逆項間交差 / 解析的エネルギー微分 / ガウス型関数 / 基底関数 / 擬ポテンシャル / 射影増強波法 / 密度汎関数理論 / 無輻射死活 / 密度行列くりこみ群 / 解析的微分 / 密度行列繰込群 / 失活速度定数 / 多状態計算 / フォトクロミック分子 / 触媒 / 金属酵素 / 電子スピン共鳴法 / 摂動計算 / 多配置計算 / 繰り込み群 / 磁性 / 多状態法 / 光合成 / 酸素発生触媒 / 超微細相互作用 / スピン軌道相互作用 / 酵素反応 / フォトクロミック / 化学反応 / π共役 / 疎表現 / 大規模計算 / 理論科学 … More Except Principal Investigator 生体機能 / 機能性材料 / 触媒 / 元素効果 / ランタノイド錯体 / 多配置理論 / 多電子DKH法 / モデル空間モンテカルロ法 / 相対論的多配置SCF法 / 相対論的F12法 / 密度行列繰り込み群 / 統合電子状態理論 Less

in-silico探索と機能場モデリングの融合による高度π分子システムの設計と理解Principal Investigator
- Principal Investigator
  
  柳井毅
- Project Period (FY)
  2025 – 2029
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Nagoya University
Extended combination of multireference theory and rate constant formula: modeling of reverse intersystem crossing and PCETPrincipal Investigator
- Principal Investigator
  
  柳井毅
- Project Period (FY)
  2024 – 2027
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields
- Research Institution
  Nagoya University
Dynamic Element-Effect Design for Unconventional Molecular Functions
- Principal Investigator
  
  山口茂弘
- Project Period (FY)
  2022 – 2028
- Research Category
  
  Fund for the Promotion of Joint International Research (International Leading Research )
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
Multireference electronic structure theory used for computing rate constants of nonradiative decay and proton transfer reactionsPrincipal Investigator
- Principal Investigator
  
  Yanai Takeshi
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Nagoya University
Development of Gaussian-type function based projector-augmented waves methodPrincipal Investigator
- Principal Investigator
  
  Takeshi Yanai
- Project Period (FY)
  2021 – 2022
- Research Category
  
  Grant-in-Aid for Challenging Research (Exploratory)
- Review Section
  
  Medium-sized Section 32:Physical chemistry, functional solid state chemistry, and related fields
- Research Institution
  Nagoya University
高位電子励起状態の高精度計算に向けた電子論の開発とフォトクロミック分子への応用Principal Investigator
- Principal Investigator
  
  柳井毅
- Project Period (FY)
  2017 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Nagoya University
  Institute for Molecular Science
Electronic structure simulation towards magnetic property predictions for metalloenzymic and catalytic moleculesPrincipal Investigator
- Principal Investigator
  
  Yanai Takeshi
- Project Period (FY)
  2016 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Nagoya University
  Institute for Molecular Science
高位電子励起状態の高精度計算に向けた電子論の開発と光化学分子への応用Principal Investigator
- Principal Investigator
  
  柳井毅
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Institute for Molecular Science
Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processesPrincipal Investigator
- Principal Investigator
  
  YANAI Takeshi
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
Combined Electronic Structure Theory of Relativity, quasi-degeneracy, and Electron Correlation Oriented Towards Electric and Magnetic phenomena in molecules
- Principal Investigator
  
  HADA Masahiko
- Project Period (FY)
  2012
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Tokyo Metropolitan University
Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theoryPrincipal Investigator
- Principal Investigator
  
  YANAI Takeshi
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Institute for Molecular Science
リアル系へ向けた高スケーラブル電子相関理論の開発と実用Principal Investigator
- Principal Investigator
  
  柳井毅
- Project Period (FY)
  2008 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Institute for Molecular Science

[Book] 分子システムの計算科学-電子と原子の織り成す多体系のシミュレーション-[計算科学講座6]2010
- Author(s)
  柳井毅
- Total Pages
  21
- Publisher
  共立出版
- Data Source
  KAKENHI-PROJECT-21550027
[Book] 「第1章電子状態の計算科学」分子システムの計算科学-電子と原子の織り成す多体系のシミュレーション-[計算科学講座6]2010
- Author(s)
  柳井毅,天能精一郎,平田聡,中野晴之,安田耕二と共著
- Publisher
  共立出版
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] In Silico Screening and Experimental Verification of Near‐Infrared‐Emissive Two‐Boron‐Doped Polycyclic Aromatic Hydrocarbons2024
- Author(s)
  Hattori Izumi、Hagai Masaya、Ito Masato、Sakai Mika、Narita Hiroki、Fujimoto Kazuhiro J.、Yanai Takeshi、Yamaguchi Shigehiro
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: なし Issue: 22
- DOI
  10.1002/anie.202403829
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01881
[Journal Article] Extended Theoretical Modeling of Reverse Intersystem Crossing for Thermally Activated Delayed Fluorescence Materials2024
- Author(s)
  Msaya Hagai, Naoto Inai, Takuma Yasuda, Kazuhiro J. Fujimoto, Takeshi Yanai
- Journal Title
  
  Science Advances
  
  Volume: 10 Issue: 5
- DOI
  10.1126/sciadv.adk3219
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H04694, KAKENHI-PROJECT-21H01881
[Journal Article] Spectral Tuning and Excitation-Energy Transfer by Unique Carotenoids in Diatom Light-Harvesting Antenna2024
- Author(s)
  Fujimoto Kazuhiro J.、Seki Takuya、Minoda Takumi、Yanai Takeshi
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 146 Issue: 6 Pages: 3984-3991
- DOI
  10.1021/jacs.3c12045
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01881
[Journal Article] Local N-electron valence state perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals2023
- Author(s)
 Uemura Kazuma、Saitow Masaaki、Ishimaru Takaki、Yanai Takeshi
- Journal Title
 
 The Journal of Chemical Physics
 
 Volume: 158 Issue: 15 Pages: 154110-154110
- DOI
 10.1063/5.0143793
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-22K05035, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-21H01881
[Journal Article] Algorithm for analytic nuclear energy gradients of state averaged DMRG-CASSCF theory with newly derived coupled-perturbed equations2023
- Author(s)
  Iino Tsubasa、Shiozaki Toru、Yanai Takeshi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 5 Pages: 054107-054107
- DOI
  10.1063/5.0130636
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-22KJ1517, KAKENHI-PROJECT-21K18931
[Journal Article] Comment on “Canonical transcorrelated theory with projected Slater-type geminals” [J. Chem. Phys. 136, 084107 (2012)]2023
- Author(s)
  Masteran Conner、Kumar Ashutosh、Teke Nakul、Gaudel Bimal、Yanai Takeshi、Valeev Edward F.
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 5 Pages: 057101-057101
- DOI
  10.1063/5.0135257
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931
[Journal Article] Molecular Mechanism of Spectral Tuning by Chloride Binding in Monkey Green Sensitive Visual Pigment2023
- Author(s)
  Fujimoto Kazuhiro J.、Minowa Fumika、Nishina Michiya、Nakamura Shunta、Ohashi Sayaka、Katayama Kota、Kandori Hideki、Yanai Takeshi
- Journal Title
  
  The Journal of Physical Chemistry Letters
  
  Volume: 14 Issue: 7 Pages: 1784-1793
- DOI
  10.1021/acs.jpclett.2c03619
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-20K05430, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-21H04969
[Journal Article] Discovery of 2,6-Dihalopurines as Stomata Opening Inhibitors: Implication of an LRX-Mediated H+-ATPase Phosphorylation Pathway2023
- Author(s)
 Ueda Ayaka、Aihara Yusuke、Sato Shinya、Kano Keiko、Mishiro-Sato Emi、Kitano Hiroyuki、Sato Ayato、Fujimoto Kazuhiro J.、Yanai Takeshi、Amaike Kazuma、Kinoshita Toshinori、Itami Kenichiro
- Journal Title
 
 ACS Chemical Biology
 
 Volume: 18 Issue: 2 Pages: 347-355
- DOI
 10.1021/acschembio.2c00771
- Peer Reviewed / Open Access
- Data Source
 KAKENHI-PLANNED-20H05910, KAKENHI-PLANNED-20H05797, KAKENHI-PROJECT-20H05687, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-20J23668, KAKENHI-PROJECT-21K18931, KAKENHI-WRAPUP-20H05603
[Journal Article] Artificial neural network encoding of molecular wavefunctions for quantum computing2023
- Author(s)
  Hagai Masaya、Sugiyama Mahito、Tsuda Koji、Yanai Takeshi
- Journal Title
  
  Digital Discovery
  
  Volume: - Issue: 3 Pages: 634-650
- DOI
  10.1039/d2dd00093h
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-23K21699, KAKENHI-PROJECT-21H01881
[Journal Article] A quantum chemical study on the anti-SARS-CoV-2 activity of TMPRSS2 inhibitors2023
- Author(s)
  Kondo Akihiro、Fujimoto Kazuhiro J.、Yanai Takeshi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 25 Issue: 30 Pages: 20597-20605
- DOI
  10.1039/d3cp01723k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01881
[Journal Article] Machine‐Learning Classification for the Prediction of Catalytic Activity of Organic Photosensitizers in the Nickel(II)‐Salt‐Induced Synthesis of Phenols2023
- Author(s)
  Noto Naoki、Yada Akira、Yanai Takeshi、Saito Susumu
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 62 Issue: 11
- DOI
  10.1002/anie.202219107
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-21H05224, KAKENHI-PUBLICLY-22H05356, KAKENHI-PROJECT-19H02713, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-21K20530, KAKENHI-ORGANIZER-21H05207, KAKENHI-PLANNED-23H04904
[Journal Article] Theoretical Insight into the Effect of Phosphorus Oxygenation on Nonradiative Decays: Comparative Analysis of P-Bridged Stilbene Analogs2023
- Author(s)
  Inai Naoto、Yamaguchi Shigehiro、Yanai Takeshi
- Journal Title
  
  ACS Physical Chemistry Au
  
  Volume: 3 Issue: 6 Pages: 540-552
- DOI
  10.1021/acsphyschemau.3c00038
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01881
[Journal Article] Structure?Function Study of a Novel Inhibitor of Cyclin-Dependent Kinase C in Arabidopsis2022
- Author(s)
  Saito Ami N、Maeda Akari E、Takahara Tomoaki T、Matsuo Hiromi、Nishina Michiya、Ono Azusa、Shiratake Katsuhiro、Notaguchi Michitaka、Yanai Takeshi、Kinoshita Toshinori、Ota Eisuke、Fujimoto Kazuhiro J、Yamaguchi Junichiro、Nakamichi Norihito
- Journal Title
  
  Plant and Cell Physiology
  
  Volume: 63 Issue: 11 Pages: 1720-1728
- DOI
  10.1093/pcp/pcac127
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PLANNED-21H05213, KAKENHI-PUBLICLY-21H05656, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-22KJ2940, KAKENHI-PROJECT-20K21272, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-20K15290, KAKENHI-PUBLICLY-22H04716, KAKENHI-PROJECT-23K23522
[Journal Article] Fluorescent Organic π‐Radicals Stabilized with Boron: Featuring a SOMO?LUMO Electronic Transition2022
- Author(s)
  Ito Masato、Shirai Shusuke、Xie Yongfa、Kushida Tomokatsu、Ando Naoki、Soutome Hiroki、Fujimoto Kazuhiro J.、Yanai Takeshi、Tabata Kenichi、Miyata Yasuo、Kita Hiroshi、Yamaguchi Shigehiro
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: 61 Issue: 25
- DOI
  10.1002/anie.202201965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-20K15258
[Journal Article] Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method2022
- Author(s)
  Cruz J. C?sar、Garza Jorge、Yanai Takeshi、Hirata So
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 156 Issue: 22 Pages: 224102-224102
- DOI
  10.1063/5.0091973
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931
[Journal Article] 5-Thiaporphyrinium Cation: Effect of Sulphur Incorporation on Excited State Dynamics2022
- Author(s)
  Takiguchi Aashi、Inai Naoto、Kang Seongsoo、Hagai Masaya、Lee Seokwon、Yanai Takeshi、Kim Dongho、Shinokubo Hiroshi
- Journal Title
  
  Chemical Communications
  
  Volume: 58 Issue: 40 Pages: 5956-5959
- DOI
  10.1039/d2cc00522k
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17H01190, KAKENHI-PROJECT-20J11437, KAKENHI-PLANNED-20H05863, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-19KK0138, KAKENHI-ORGANIZER-20H05862
[Journal Article] Phosphorylation of RNA Polymerase II by CDKC;2 Maintains the Arabidopsis Circadian Clock Period2022
- Author(s)
  Uehara Takahiro N、Nonoyama Takashi、Taki Kyomi、Kuwata Keiko、Sato Ayato、Fujimoto Kazuhiro J、Hirota Tsuyoshi、Matsuo Hiromi、Maeda Akari E、Ono Azusa、Takahara Tomoaki T、Tsutsui Hiroki、Suzuki Takamasa、Yanai Takeshi、Kay Steve A、Itami Kenichiro、Kinoshita Toshinori、Yamaguchi Junichiro、Nakamichi Norihito
- Journal Title
  
  Plant and Cell Physiology
  
  Volume: 63 Issue: 4 Pages: 450-462
- DOI
  10.1093/pcp/pcac011
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-19H05463, KAKENHI-PUBLICLY-20H05411, KAKENHI-PLANNED-20H05910, KAKENHI-PUBLICLY-21H05656, KAKENHI-PROJECT-20H05687, KAKENHI-PROJECT-18H02136, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-20K21272, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-20K21269, KAKENHI-PROJECT-21H04766
[Journal Article] Determination of FRET Orientation Factor between Artificial Fluorophore and Photosynthetic Light-Harvesting 2 Complex (LH2)2022
- Author(s)
  Kazuhiro J. Fujimoto, Tomoya Miyashita, Takehisa Dewa, Takeshi Yanai
- Journal Title
  
  Sci. Rep.
  
  Volume: 12 Issue: 1 Pages: 15091-15091
- DOI
  10.1038/s41598-022-19375-2
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21KK0088, KAKENHI-PUBLICLY-22H05416, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21H01985, KAKENHI-PROJECT-20K05430, KAKENHI-PROJECT-21K18931
[Journal Article] Impact of Hydrophobic/Hydrophilic Balance on Aggregation Pathways, Morphologies, and Excited-state Dynamics of Amphiphilic Diketopyrrolopyrrole Dyes in Aqueous Media2022
- Author(s)
  Natsumi Fukaya, Soichiro Ogi, Hikaru Sotome, Kazuhiro Fujimoto, Takeshi Yanai, Nils Baumer, Gustavo Fernandez, Hiroshi Miyasaka, Shigehiro Yamaguchi
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 144 Issue: 49 Pages: 22479-22492
- DOI
  10.1021/jacs.2c07299
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21KK0092, KAKENHI-PUBLICLY-21H05395, KAKENHI-PROJECT-22H00331, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21H01888, KAKENHI-PROJECT-21K18931
[Journal Article] Machine-Learning- and Knowledge-Based Scoring Functions Incorporating Ligand and Protein Fingerprints2022
- Author(s)
  Fujimoto Kazuhiro J.、Minami Shota、Yanai Takeshi
- Journal Title
  
  ACS Omega
  
  Volume: 7 Issue: 22 Pages: 19030-19039
- DOI
  10.1021/acsomega.2c02822
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-20K05430, KAKENHI-PROJECT-21K18931
[Journal Article] A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals2022
- Author(s)
  Saitow Masaaki、Uemura Kazuma、Yanai Takeshi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 157 Issue: 8 Pages: 084101-084101
- DOI
  10.1063/5.0094777
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05035, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931
[Journal Article] Substituent and Solvent Effects on the Photoisomerization of Cinnamate Derivatives: An XMS-CASPT2 Study2022
- Author(s)
  Nomoto Atsuro、Inai Naoto、Yanai Takeshi、Okuno Yukihiro
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 126 Issue: 4 Pages: 497-505
- DOI
  10.1021/acs.jpca.1c08504
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931
[Journal Article] Planarization of a bowl-shaped molecule by triple-decker stacking2022
- Author(s)
  Kawashima Hiroyuki、Fukui Norihito、Phung Quan Manh、Yanai Takeshi、Shinokubo Hiroshi
- Journal Title
  
  Cell Reports Physical Science
  
  Volume: 3 Issue: 9 Pages: 101045-101045
- DOI
  10.1016/j.xcrp.2022.101045
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PLANNED-20H05863, KAKENHI-PLANNED-20H05867, KAKENHI-PROJECT-22H04974, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-20K21190, KAKENHI-PROJECT-21K18931, KAKENHI-ORGANIZER-20H05862
[Journal Article] Desulfonylative Coupling of Alkylsulfones with gem-Difluoroalkenes by Visible-Light Photoredox Catalysis2022
- Author(s)
 Nambo Masakazu、Ghosh Koushik、Yim Jacky C.-H.、Tahara Yasuyo、Inai Naoto、Yanai Takeshi、Crudden Cathleen M.
- Journal Title
 
 ACS Catalysis
 
 Volume: 12 Issue: 15 Pages: 9526-9532
- DOI
 10.1021/acscatal.2c02233
- Peer Reviewed / Int'l Joint Research
- Data Source
 KAKENHI-PROJECT-21K05068, KAKENHI-PUBLICLY-21H05390, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-23K21120
[Journal Article] Thermally Stable Array of Discrete C60s on a Two-Dimensional Crystalline Adlayer of Macrocycles both in Vacuo and under Ambient Pressure2022
- Author(s)
 Kawano Shin-ichiro、Nakaya Masato、Saitow Masaaki、Ishiguro Atsuki、Yanai Takeshi、Onoe Jun、Tanaka Kentaro
- Journal Title
 
 Journal of the American Chemical Society
 
 Volume: 144 Issue: 15 Pages: 6749-6758
- DOI
 10.1021/jacs.1c13610
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-19K05493, KAKENHI-PROJECT-20K15228, KAKENHI-PUBLICLY-20H05216, KAKENHI-PROJECT-19H00902, KAKENHI-PROJECT-20H02463, KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931, KAKENHI-PROJECT-23K23362
[Journal Article] In Silico Analysis and Synthesis of Nafamostat Derivatives and Evaluation of Their Anti-SARS-CoV-2 Activity2022
- Author(s)
  Fujimoto Kazuhiro J.、Hobbs Daniel C. F.、Umeda Miki、Nagata Akihiro、Yamaguchi Rie、Sato Yoshitaka、Sato Ayato、Ohmatsu Kohsuke、Ooi Takashi、Yanai Takeshi、Kimura Hiroshi、Murata Takayuki
- Journal Title
  
  Viruses
  
  Volume: 14 Issue: 2 Pages: 389-389
- DOI
  10.3390/v14020389
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931
[Journal Article] Multireference Perturbation Theory Combined with PCM and RISM Solvation Models: A Benchmark Study for Chemical Energetics2021
- Author(s)
  Saitow Masaaki、Hori Keisuke、Yoshikawa Ayaka、Shimizu Ryosuke Y.、Yokogawa Daisuke、Yanai Takeshi
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 125 Issue: 37 Pages: 8324-8336
- DOI
  10.1021/acs.jpca.1c05944
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K15228, KAKENHI-PROJECT-21H01881
[Journal Article] A DMRG/CASPT2 Investigation of Metallocorroles: Quantifying Ligand Noninnocence in Archetypal 3d and 4d Element Derivatives2021
- Author(s)
  Phung Quan Manh、Muchammad Yasin、Yanai Takeshi、Ghosh Abhik
- Journal Title
  
  JACS Au
  
  Volume: 1 Issue: 12 Pages: 2303-2314
- DOI
  10.1021/jacsau.1c00417
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-21K18931
[Journal Article] Spectral Tuning Mechanism of Photosynthetic Light-Harvesting Complex II Revealed by Ab Initio Dimer Exciton Model2021
- Author(s)
 Fujimoto Kazuhiro J.、Minoda Takumi、Yanai Takeshi
- Journal Title
 
 The Journal of Physical Chemistry B
 
 Volume: 125 Issue: 37 Pages: 10459-10470
- DOI
 10.1021/acs.jpcb.1c04457
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-21H01881, KAKENHI-PROJECT-20K05430, KAKENHI-PROJECT-21K18931
[Journal Article] Magnetic Circular Dichroism of an Unaromatic Planar [8]Annulene2018
- Author(s)
  Jin Wen、Takayuki Uto、Jakub Chalupsky、Deborah L. Casher、Gerhard Raabe、Joerg Fleischhauer、Takeshi Yanai、Hayato Tsuji、Koichi Komatsu、Josef Michl
- Journal Title
  
  Journal of Physical Organic Chemistry
  
  Volume: 印刷中 Issue: 8
- DOI
  10.1002/poc.3854
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274, KAKENHI-PROJECT-16H04101
[Journal Article] Large-scale relativistic complete active space self-consistent field with robust convergence2018
- Author(s)
  Reynolds Ryan D.、Yanai Takeshi、Shiozaki Toru
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 149 Issue: 1 Pages: 014106-014106
- DOI
  10.1063/1.5036594
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274, KAKENHI-PROJECT-16H04101
[Journal Article] Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes2018
- Author(s)
  Shimizu Ryosuke Y.、Yanai Takeshi、Kurashige Yuki、Yokogawa Daisuke
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 14 Issue: 11 Pages: 5673-5679
- DOI
  10.1021/acs.jctc.8b00599
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-17H05274, KAKENHI-PROJECT-16H04101
[Journal Article] Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer2017
- Author(s)
  Yoichi Kobayashi, Hajime Okajima, Hikaru Sotome, Takeshi Yanai, Katsuya Mutoh, Yusuke Yoneda, Yasuteru Shigeta, Akira Sakamoto, Hiroshi Miyasaka, and Jiro Abe
- Journal Title
  
  J. Am. Chem. Soc.
  
  Volume: 139 Issue: 18 Pages: 6382-6389
- DOI
  10.1021/jacs.7b01598
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410023, KAKENHI-PROJECT-15K17810, KAKENHI-PROJECT-15K17846, KAKENHI-PROJECT-17K05761, KAKENHI-PROJECT-17K14475, KAKENHI-PUBLICLY-16H00849, KAKENHI-PUBLICLY-17H05274, KAKENHI-PLANNED-26107002, KAKENHI-PLANNED-26107004, KAKENHI-PLANNED-26107010, KAKENHI-PROJECT-16H04101, KAKENHI-PROJECT-16J00627
[Journal Article] Influence of the choice of projection manifolds in the CASPT2 implementation2017
- Author(s)
  T. Yanai, Y. Kurashige, M. Saitow, J. Chalupsky, R. Lindh, P.-A. Malmqvist
- Journal Title
  
  Mol. Phys.
  
  Volume: 印刷中 Issue: 17-18 Pages: 2077-2085
- DOI
  10.1080/00268976.2016.1271152
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PROJECT-16H04101
[Journal Article] Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States2017
- Author(s)
  Yanai Takeshi、Saitow Masaaki、Xiong Xiao-Gen、Chalupsky Jakub、Kurashige Yuki、Guo Sheng、Sharma Sandeep
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 13 Issue: 10 Pages: 4829-4840
- DOI
  10.1021/acs.jctc.7b00735
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274, KAKENHI-PROJECT-16H04101
[Journal Article] Triplet-triplet Annihilation Process of 9,10-diphenylanthracene in solution2017
- Author(s)
  R. Sato, H. Kioth-Nishioka, T. Yanai, Y. Shigeta
- Journal Title
  
  Chem. Lett.
  
  Volume: 印刷中 Issue: 6 Pages: 873-875
- DOI
  10.1246/cl.170161
- NAID
  130005689352
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PROJECT-16H04101, KAKENHI-PLANNED-26107004
[Journal Article] Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory2017
- Author(s)
  Xiong Xiao-Gen、Yanai Takeshi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 13 Issue: 7 Pages: 3236-3249
- DOI
  10.1021/acs.jctc.7b00404
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274, KAKENHI-PROJECT-16H04101
[Journal Article] Coherent singlet fission activated by symmetry breaking2017
- Author(s)
  Miyata Kiyoshi、Kurashige Yuki、Watanabe Kazuya、Sugimoto Toshiki、Takahashi Shota、Tanaka Shunsuke、Takeya Jun、Yanai Takeshi、Matsumoto Yoshiyasu
- Journal Title
  
  Nature Chemistry
  
  Volume: 9 Issue: 10 Pages: 983-989
- DOI
  10.1038/nchem.2784
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-17H05274, KAKENHI-PROJECT-16H04101, KAKENHI-PROJECT-16J10010
[Journal Article] MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation2016
- Author(s)
  R. Harrison, G. Beylkin, F. Bischoff, J. Calvin, G. Fann, J. Fosso-Tande, D. Galindo, J. Hammond, R. Hartman-Baker, J. Hill, J. Jia, J. Kottmann, M-J. Yvonne Ou, L. Ratcliff, M. Reuter, A. Richie-Halford, N. Romero, H. Sekino, W. Shelton, A. Vazquez-Mayagoitia, N. Vence, T. Yanai, Y. Yokoi
- Journal Title
  
  SIAM Journal on Scientific Computing
  
  Volume: 38 Issue: 5 Pages: S123-S142
- DOI
  10.1137/15m1026171
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PROJECT-16H04101
[Journal Article] Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory2016
- Author(s)
  T. Shiozaki, and T. Yanai
- Journal Title
  
  J. Comp. Theo. Chem.
  
  Volume: 12 Issue: 9 Pages: 4347-4351
- DOI
  10.1021/acs.jctc.6b00646
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PROJECT-16H04101
[Journal Article] Computational Evidence of Inversion of 1La and 1Lb-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study2016
- Author(s)
  S. Shirai, Y. Kurashige, and T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: - Issue: 5 Pages: 2366-2372
- DOI
  10.1021/acs.jctc.6b00210
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PUBLICLY-15H01097, KAKENHI-PUBLICLY-16H00855, KAKENHI-PROJECT-16H04101
[Journal Article] A pentanuclear iron catalyst designed for water oxidation2016
- Author(s)
  Masaya Okamura, Mio Kondo, Reiko Kuga, Yuki Kurashige, Takeshi Yanai, Shinya Hayami, Vijayendran K. K. Praneeth, Masaki Yoshida, Ko Yoneda, Satoshi Kawata, and Shigeyuki Masaoka
- Journal Title
  
  Nature
  
  Volume: 530 Issue: 7591 Pages: 465-468
- DOI
  10.1038/nature16529
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26620160, KAKENHI-PROJECT-15K17827, KAKENHI-PUBLICLY-15H00889, KAKENHI-PUBLICLY-15H01097, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-13J04037, KAKENHI-PROJECT-25410030, KAKENHI-PROJECT-25410078, KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-15H05480, KAKENHI-PROJECT-25708011
[Journal Article] Fully internally contracted multireference configuration interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization2015
- Author(s)
  M. Saitow, Y. Kurashige, and T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 11 Issue: 11 Pages: 5120-5131
- DOI
  10.1021/acs.jctc.5b00270
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H01097, KAKENHI-PUBLICLY-26104538, KAKENHI-PROJECT-25410030, KAKENHI-PROJECT-25288013
[Journal Article] Molecular g－tensors from analytical response theory and quasi-degenerate perturbation theory in framework of complete active space self-consistent field method2015
- Author(s)
  T. N. Lan, J. Chalupsky;, and T. Yanai
- Journal Title
  
  Mol. Phys.
  
  Volume: in press Issue: 13-14 Pages: 1750-1767
- DOI
  10.1080/00268976.2015.1012128
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Modulation of Benzene or Naphthalene Binding to Palladium Cluster Sites by the Backside-Ligand Effect2015
- Author(s)
  Y. Ishikawa, S. Kimura, K. Takase, K. Yamamoto, Y. Kurashige, T. Yanai, and T. Murahashi
- Journal Title
  
  Angew. Chem. Int. Ed.
  
  Volume: 54 Issue: 8 Pages: 2482-2486
- DOI
  10.1002/anie.201409499
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PLANNED-25104010, KAKENHI-PROJECT-24685016
[Journal Article] Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree-Fock and density functional theory via linear response2015
- Author(s)
  T. Yanai, G. I. Fann, R. J. Harrison, and G. Beylkin
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: in press Issue: 47 Pages: 31405-31416
- DOI
  10.1039/c4cp05821f
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications2015
- Author(s)
  T. Yanai, Y. Kurashige, J. Chalupsky, T. N. Lan, and M. Saitow
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 115 Issue: 5 Pages: 283-299
- DOI
  10.1002/qua.24808
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies of 4d transition metals2015
- Author(s)
  T. N. Lan, Y. Kurashige, and T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 11 Issue: 1 Pages: 73-81
- DOI
  10.1021/ct5007778
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Radical O-O coupling reaction in diferrate-mediated water oxidation studied with multireference wave function theory2014
- Author(s)
  Y. Kurashige, M. Saitow, J. Chalupsky; and T. Yanai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: - Issue: 24 Pages: 11988-11999
- DOI
  10.1039/c3cp55225j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Spectroscopic accuracy directly from quantum chemistry: Application to ground and excited states of beryllium dimer2014
- Author(s)
  S. Sharma, T. Yanai, G. H. Booth, C. J. Umrigar and G. K.-L. Chan
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 140 Issue: 10
- DOI
  10.1063/1.4867383
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Ab initio Density Matrix Renormalization Group Theory for Multireference Quantum Chemistry2014
- Author(s)
 柳井毅
- Journal Title
 
 Mol. Sci.
 
 Volume: 8 Issue: 1 Pages: A0069
- DOI
 10.3175/molsci.8.A0069
- NAID
 130004688037
- ISSN
 1881-8404
- Language
 Japanese
- Peer Reviewed / Acknowledgement Compliant
- Data Source
 KAKENHI-PROJECT-25288013
[Journal Article] Theoretical study of the π→π* excited states of oligoacenes: a full π-valance DMRG-CASPT2 study2014
- Author(s)
  Y. Kurashige and T. Yanai
- Journal Title
  
  Bull. Chem. Soc. Jpn
  
  Volume: 87 Issue: 10 Pages: 1071-1073
- DOI
  10.1246/bcsj.20140180
- NAID
  130004153323
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Toward reliable prediction of hyperfine coupling constants using ab initio density matrix renormalization group method: diatomic radicals as test cases2014
- Author(s)
  L. N. Tran, Y. Kurashige, and T. Yanai
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: - Issue: 5 Pages: 1953-1967
- DOI
  10.1021/ct400978j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Reactivity of Binuclear Non-Heme Iron Δ9 Desaturase Studied by Large-scale Multireference Ab Initio Calculations2014
- Author(s)
  J. Chalupsky, T. A. Rokob, Y. Kurashige, T. Yanai, E. I. Solomon, L. Rulisek, and M. Srnec
- Journal Title
  
  J. Am. Chem. Soc,
  
  Volume: 136 Issue: 45 Pages: 15977-15991
- DOI
  10.1021/ja506934k
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] Ab Initio Density Matrix Renormalization Group Study of Magnetic Coupling in Dinuclear Iron and Chromium Complexes2014
- Author(s)
  T. V. Harris, Y. Kurashige, T. Yanai, and K. Morokuma,
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 140 Issue: 5
- DOI
  10.1063/1.4863345
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] 第1章 1-2 金属錯体系における電子相関理論の進展2014
- Author(s)
  倉重佑輝、柳井毅
- Journal Title
  
  錯体化学会選書 10
  
  Volume: 10 Pages: 23-41
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Complete active space second-order perturbation theory with cumulant approximation for large entanglement space from density matrix renormalization group2014
- Author(s)
  Y. Kurashige, J. Chalupsky, T. N. Lan, and T. Yanai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 141 Issue: 17
- DOI
  10.1063/1.4900878
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030, KAKENHI-PUBLICLY-26104538
[Journal Article] More π electrons make a difference: emergence of many radicals on graphene nanoribbons studied by ab initio DMRG theory2013
- Author(s)
  W. Mizukami
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 9 Issue: 1 Pages: 401-407
- DOI
  10.1021/ct3008974
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750027, KAKENHI-PROJECT-24655018
[Journal Article] Highly scalable multireference configuration interaction theory with internal contraction of density matrix renormalization group wave function2013
- Author(s)
  M. Saitow, Y. Kurashige, and T. Yanai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 139 Issue: 4
- DOI
  10.1063/1.4816627
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and -CASPT2 Study on the Photochromic Ring-Opening of Spiropyran2013
- Author(s)
  F. Liu, Y, Kurashige, T. Yanai, K. Morokuma
- Journal Title
  
  J. Chem. Theo. Comp.
  
  Volume: 9 Issue: 10 Pages: 44624469-44624469
- DOI
  10.1021/ct400707k
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24245005, KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Entangled quantum electronic wavefunctions of the Mn4Ca cluster in photosystem II2013
- Author(s)
  Y. Kurashige, G. K-L. Chan, and T. Yanai
- Journal Title
  
  Nature Chemistry
  
  Volume: 5 Issue: 8 Pages: 660-666
- DOI
  10.1038/nchem.1677
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013, KAKENHI-PROJECT-25410030
[Journal Article] Flexible nuclear screening approximation to the two-electron spin-orbit coupling based on ab initio parameterization2013
- Author(s)
  J. Chalupsky; and T. Yanai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 139 Issue: 20
- DOI
  10.1063/1.4832737
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Correlated one-body potential from second-order Moller-Plesset perturbation theory: Alternative to orbital-optimized MP2 method2013
- Author(s)
  L. N. Tran and T. Yanai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 138 Issue: 22
- DOI
  10.1063/1.4809983
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25288013
[Journal Article] Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition2012
- Author(s)
  T. Yanai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 14 Issue: 21 Pages: 7809-7820
- DOI
  10.1039/c2cp23767a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23750027, KAKENHI-PROJECT-24655018
[Journal Article] Extended implementation of canonical transformation theory : parallelization and a new level-shifted condition2012
- Author(s)
  Yanai, T.; Kurashige, Y.; Neuscamman, E.; Chan, G. K-L.
- Journal Title
  
  Phys. Chem. Chem. Phys
  
  Volume: 14巻 Pages: 7809-7820
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Canonical transcorrelated theory with projected Slater-type geminals2012
- Author(s)
  T.Yanai
- Journal Title
  
  Journal of Chemical Physics
  
  Volume: 136 Issue: 8
- DOI
  10.1063/1.3688225
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] More π Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory2012
- Author(s)
  W. Mizukami, Y. Kurashige, T. Yanai
- Journal Title
  
  J. Chem. Theo. Comp
  
  Volume: 9 Pages: 401-407
- Data Source
  KAKENHI-PROJECT-24655018
[Journal Article] Canonical transcorrelated theory with projected Slater-type geminals2012
- Author(s)
  Yanai T.; Shiozaki, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Second-order perturbation theory with a DMRG self-consistent field reference function : Theory and application to the study of chromium dimer2011
- Author(s)
  Kurashige Y.; Yanai, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 135巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] A dual-level approach to four-component relativistic density-functional theory2011
- Author(s)
  Mizukami, W. Mizukami, W.; Nakajima, T.; Hirao, K.; Yanai, T.
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 508巻 Pages: 177-181
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] A Review of Canonical Transformation Theory2010
- Author(s)
  Neuscamman, E.; Yanai, T.; Chan, G. K-L.
- Journal Title
  
  International Reviews in Physical Chemistry
  
  Volume: 29巻 Pages: 231-271
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Multireference quantum chemistry through a joint density matrix renormalisation group and canonical transformation theory2010
- Author(s)
  T.Yanai
- Journal Title
  
  Journal of Chemical Physics 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038046
[Journal Article] Novel Quantum States of Electron Spins in Polycarbenes from ab initio Density Matrix Renormalization Group Calculations2010
- Author(s)
  Mizukami, W.; Kurashige, Y.; Yanai, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 133巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Multireference quantum chemistry through a joint density matrix renormalisation group and canonical transformation theory2010
- Author(s)
  T.Yanai
- Journal Title
  
  Journal of Chemical Physics 132
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Multireference quantum chemistry through a joint density matrix renormalisation group and canonical transformation theory2010
- Author(s)
  Yanai, T.; Kurashige, Y.; Neuscamman, E.; Chan, G. K-L.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 132巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Strongly contracted canonical transformation theory2010
- Author(s)
  Neuscamman, E.; Yanai, T.; Chan, G. K-L.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 132巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations2009
- Author(s)
  T. Yanai
- Journal Title
  
  International Journal of Quantum Chemistry (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20038046
[Journal Article] Ab initio study of the excited singlet states of all transα,ω-diphenylpolyenes with one to seven polyene double bonds : Simulation of the spectral data within Franck?Condon approximation2009
- Author(s)
  Mizukami, W ; Kurashige, Y.; Ehara, M.; Yanai, T.; Itoh, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 131巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] High performance ab initio density matrix renormalization group method : Applicability to large-scale multireference problems for metal compounds2009
- Author(s)
  Kurashige, Y.; Yanai, T.
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 130巻
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Journal Article] Extended implementation of canonical transformation theory : parallelization and a new level-shifted condition
- Author(s)
  T.Yanai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: (印刷中)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] ニューラルネットワーク符号化波動関数計算の量子アルゴリズムの開発2023
- Author(s)
  柳井毅
- Organizer
  スーパーコンピュータワークショップ2022「複雑電子系の理論・計算科学
- Invited
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory2023
- Author(s)
  T. Yanai
- Organizer
  17th International Congress of Quantum Chemistry (ICQC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] ニューラルネットワーク符号化波動関数計算の量子アルゴリズムの開発2023
- Author(s)
  柳井毅
- Organizer
  73.スーパーコンピュータワークショップ2022「複雑電子系の理論・計算科学」
- Invited
- Data Source
  KAKENHI-PROJECT-21K18931
[Presentation] Analytic Nuclear Energy Gradients of State Averaged DMRG-CASSCF Theory2023
- Author(s)
  T. Yanai
- Organizer
  5th Conference of Theory and Applications of Computational Chemistry (TACC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] Use of Boltzmann machine quantum state ansatz for molecular wave function solver2022
- Author(s)
  柳井毅
- Organizer
  World Association of Theoretical and Computational Chemists (WATOC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] 量子化学計算の大規模化・高精度化による挑戦2022
- Author(s)
  柳井毅
- Organizer
  俯瞰ワークショッフナノテクノロシー材料分野区分別分科会
- Invited
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] 量子化学計算の大規模化・高精度化による挑戦2022
- Author(s)
  柳井毅
- Organizer
  俯瞰ワークショッフナノテクノロシー材料分野区分別分科会
- Invited
- Data Source
  KAKENHI-PROJECT-21K18931
[Presentation] Basic things of multiconfigurational wavefunction methods2022
- Author(s)
  柳井毅
- Organizer
  Virtual Winter School on Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K18931
[Presentation] Basic things of multiconfigurational wavefunction methods2022
- Author(s)
  柳井毅
- Organizer
  Virtual Winter School on Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] Use of Boltzmann machine quantum state ansatz for molecular wave function solver2022
- Author(s)
  柳井毅
- Organizer
  World Association of Theoretical and Computational Chemists (WATOC)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K18931
[Presentation] ニューラルネットワーク波動関数を用いた量子化学計算法2021
- Author(s)
  柳井毅
- Organizer
  第24回情報論的学習理論ワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-21K18931
[Presentation] ニューラルネットワーク波動関数を用いた量子化学計算法2021
- Author(s)
  柳井毅
- Organizer
  第24回情報論的学習理論ワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-21H01881
[Presentation] DMRG-based Multistate Multireference Perturbation Theory2018
- Author(s)
  T. Yanai
- Organizer
  ICQC 2018 Satellite Meeting, Theoretical Studies of Magnetic Systems: Methodological Developments and Applications
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] DMRG-based Multistate Multireference Perturbation Theory2018
- Author(s)
  T. Yanai
- Organizer
  ICQC 2018 Satellite Meeting, Theoretical Studies of Magnetic Systems: Methodological Developments and Applications
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] 密度行列繰り込み群を用いた多参照電子状態の量子化学計算2018
- Author(s)
  柳井毅
- Organizer
  富士フィルム(神奈川県南足柄市) 解析技術センターセミナー
- Invited
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] 高速量子多体アルゴリズムを用いた量子化学計算の進展2018
- Author(s)
  柳井毅
- Organizer
  化学科セミナー～物理化学研究の新潮流
- Invited
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] 高速量子多体アルゴリズムを用いた量子化学計算の進展2018
- Author(s)
  柳井毅
- Organizer
  化学科セミナー～物理化学研究の新潮流
- Invited
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] 密度行列繰り込み群を用いた多参照電子状態の量子化学計算2018
- Author(s)
  柳井毅
- Organizer
  富士フィルム(神奈川県南足柄市) 解析技術センターセミナー
- Invited
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] 密度行列繰り込み群を用いた量子化学計算2017
- Author(s)
  柳井毅
- Organizer
  有機固体若手の会2017
- Place of Presentation
  神奈川, 湯河原, ホテルあかね
- Year and Date
  2017-03-09
- Invited
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Advanced Multireference Electronic Structure Theory with ab initio Density Matrix Renormalization Group2017
- Author(s)
  柳井　毅
- Organizer
  The 8th Asia-Pacific Conference of Theoretical and Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Quantum chemistry with highly entangled many-electron theory2017
- Author(s)
  柳井　毅
- Organizer
  2017 Summer Symposium of KCS-Physical Chemistry Division and 2017 Korea-Japan Molecular Science Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Quantum chemistry with correlated many-electron theory2017
- Author(s)
  柳井　毅
- Organizer
  OKAZAKI - STRASBOURG Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] Projector Augmented Wave Method Incorporated into Gauss-type Atomic Orbital Based Density Functional Theory2017
- Author(s)
  柳井　毅
- Organizer
  New Frontiers in Electron Correlation
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] Projector Augmented Wave Method Incorporated into Gauss-type Atomic Orbital Based Density Functional Theory2017
- Author(s)
  柳井　毅
- Organizer
  New Frontiers in Electron Correlation
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] 密度行列繰り込み群を用いた量子化学計算2017
- Author(s)
  柳井毅
- Organizer
  有機固体若手の会2017
- Place of Presentation
  神奈川, 湯河原, ホテルあかね
- Year and Date
  2017-03-09
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Projector Augmented Wave Method Incorporated into Gauss-type Atomic Orbital Based Density Functional Theory2017
- Author(s)
  柳井　毅
- Organizer
  The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Quantum chemistry with correlated many-electron theory2017
- Author(s)
  柳井　毅
- Organizer
  OKAZAKI - STRASBOURG Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Quantum chemistry with highly entangled many-electron theory2017
- Author(s)
  柳井　毅
- Organizer
  2017 Summer Symposium of KCS-Physical Chemistry Division and 2017 Korea-Japan Molecular Science Symposium
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] Projector Augmented Wave Method Incorporated into Gauss-type Atomic Orbital Based Density Functional Theory2017
- Author(s)
  柳井　毅
- Organizer
  The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] Advanced Multireference Electronic Structure Theory with ab initio Density Matrix Renormalization Group2017
- Author(s)
  柳井　毅
- Organizer
  The 8th Asia-Pacific Conference of Theoretical and Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05274
[Presentation] 金属酵素の多参照電子状態計算および鉄五核錯体の密度汎関数計算2016
- Author(s)
  柳井毅
- Organizer
  触媒・電池元素戦略研究拠点　第9回公開シンポジウム
- Place of Presentation
  京都府京都市, 京大桂キャンパス
- Invited
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Quantum chemistry with density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  The 75th Okazaki Conference Tensor Network States: Algorithms and Applications,
- Place of Presentation
  Okazaki, Aichi, Japan
- Year and Date
  2016-01-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Quantum chemistry with density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  The 75th Okazaki Conference Tensor Network States: Algorithms and Applications,
- Place of Presentation
  Okazaki, Aichi, Japan
- Year and Date
  2016-01-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Computational quantum chemistry with an efficient many-electron theory: Theory and applications2016
- Author(s)
  T. Yanai
- Organizer
  Pure and Applied Chemistry International Conference (PACCON2016)
- Place of Presentation
  Bangkok, Thailand
- Year and Date
  2016-02-09
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Multireference theory based on density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  Theory and Applications of Computational Chemistry 2016
- Place of Presentation
  Seattle, USA
- Year and Date
  2016-08-28
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Molecular electronic structure theory based on ab initio density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  Tensor Networks and Quantum Many-Body Problems (TNQMP2016)
- Place of Presentation
  Institute for Solid State Physics, Kashiwa, Chiba
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Computational quantum chemistry with an efficient many-electron theory: Theory and applications2016
- Author(s)
  T. Yanai
- Organizer
  Pure and Applied Chemistry International Conference (PACCON2016)
- Place of Presentation
  Bangkok, Thailand
- Year and Date
  2016-02-09
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] CASPT2 theory with DMRG reference wavefunction2016
- Author(s)
  T. Yanai
- Organizer
  The 8th Molecular Quantum Mechanics
- Place of Presentation
  Uppsala, Sweden
- Year and Date
  2016-06-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] 密度行列繰り込み群に基づく拡張多状態多参照擬縮重摂動理論2016
- Author(s)
  柳井毅
- Organizer
  第10回革新的量子化学シンポジウム
- Place of Presentation
  京都府京都市, キャンパスプラザ京都
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] 金属酵素の多参照電子状態計算および鉄五核錯体の密度汎関数計算2016
- Author(s)
  柳井毅
- Organizer
  触媒・電池元素戦略研究拠点　第9回公開シンポジウム
- Place of Presentation
  京都府京都市, 京大桂キャンパス
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] CASPT2 theory with DMRG reference wavefunction2016
- Author(s)
  T. Yanai
- Organizer
  The 8th Molecular Quantum Mechanics
- Place of Presentation
  Uppsala, Sweden
- Year and Date
  2016-06-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] 密度行列繰り込み群に基づく拡張多状態多参照擬縮重摂動理論2016
- Author(s)
  柳井毅
- Organizer
  第10回革新的量子化学シンポジウム
- Place of Presentation
  京都府京都市, キャンパスプラザ京都
- Invited
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Recent progress in multireference dynamic correlation methods based on density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  The 251th ACS meeting
- Place of Presentation
  San Diego, USA
- Year and Date
  2016-03-13
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Molecular electronic structure theory based on ab initio density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  Tensor Networks and Quantum Many-Body Problems (TNQMP2016)
- Place of Presentation
  Institute for Solid State Physics, Kashiwa, Chiba
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Recent progress in multireference dynamic correlation methods based on density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  The 251th ACS meeting
- Place of Presentation
  San Diego, USA
- Year and Date
  2016-03-13
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Multireference theory based on density matrix renormalization group2016
- Author(s)
  T. Yanai
- Organizer
  Theory and Applications of Computational Chemistry 2016
- Place of Presentation
  Seattle, USA
- Year and Date
  2016-08-28
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16H04101
[Presentation] Advanced multireference theory based on density matrix renormalization group: theory and applications2015
- Author(s)
  T. Yanai
- Organizer
  ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex System
- Place of Presentation
  Tarragona, Spain
- Year and Date
  2015-11-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Advanced multireference theory based on density matrix renormalization group: theory and applications2015
- Author(s)
  T. Yanai
- Organizer
  ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Complex System
- Place of Presentation
  Tarragona, Spain
- Year and Date
  2015-11-25
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Advanced multireference theory based on density matrix renormalization group2015
- Author(s)
  T. Yanai
- Organizer
  Recent Advances in Electronic Structure Theory
- Place of Presentation
  Nanjing, China
- Year and Date
  2015-06-03
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] Advanced multireference theory using ab initio density matrix renormalization group2015
- Author(s)
  T. Yanai
- Organizer
  The 6th Japan-Czech-Slovak Symposium for Theoretical and Computational Chemistry,
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Ab initio quantum chemistry using density matrix renormalization group2015
- Author(s)
  柳井毅
- Organizer
  International Workshop on New Frontier of Numerical Methods for Many-Body Correlations - Methodologies and Algorithms for Fermion Many-Body Problems
- Place of Presentation
  東京都文京区、東京大学
- Year and Date
  2015-02-20
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Advanced multireference theory based on density matrix renormalization group2015
- Author(s)
  T. Yanai
- Organizer
  Recent Advances in Electronic Structure Theory
- Place of Presentation
  Nanjing, China
- Year and Date
  2015-06-03
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Advanced multireference theory using ab initio density matrix renormalization group2015
- Author(s)
  T. Yanai
- Organizer
  The 6th Japan-Czech-Slovak Symposium for Theoretical and Computational Chemistry,
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01097
[Presentation] 密度行列繰り込み群を用いた光合成マンガンクラスタの電子状態計算2014
- Author(s)
  柳井毅
- Organizer
  平成26年度前期物性研短期研究会 -真空紫外・軟Ｘ線放射光物性研究のパラダイムシフトに向けて-
- Place of Presentation
  千葉県柏市、東大物性研
- Year and Date
  2014-09-20
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] 多配置電子状態理論を用いた光合成マンガンクラスタおよび人工金属錯体水分解反応の研究2014
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  異分野融合による新材料開発のための計算科学ー光合成マンガンクラスタ－の理論計算ー
- Place of Presentation
  兵庫県神戸市、神戸理研AICS
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Ab initio quantum chemistry with density matrix renormalization group2014
- Author(s)
  柳井毅
- Organizer
  Tensor Network Algorithms in Materials Science
- Place of Presentation
  Advanced Institute for Computational Science, Kobe, Hyogo
- Year and Date
  2014-10-21
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] 密度行列繰り込み群を基盤とする多参照電子状態理論の開発と応用2014
- Author(s)
  柳井毅
- Organizer
  第８回分子科学討論会
- Place of Presentation
  広島県東広島市、広島大学
- Year and Date
  2014-09-22
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Ab Initio Density Matrix Renormalization Group and Associated Dynamic Correlation Methods: Theory and Applications2013
- Author(s)
  T. Yanai
- Organizer
  The 49th Sanibel Symposium
- Place of Presentation
  St. Simons Island, GA, USA
- Year and Date
  2013-02-20
- Data Source
  KAKENHI-PROJECT-24655018
[Presentation] 光合成系IIマンガンクラスタの電子構造に関する理論的研究2013
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都府京都市、京都テルサ
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Entangled quantum electronic wavefunctions of biological systems: Density matrix renormalization group approach2013
- Author(s)
  T. Yanai
- Organizer
  246th ACS National Meeting & Exposition
- Place of Presentation
  Indianapolis, IN, USA
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] 多核金属酵素・触媒の電子状態計算～光合成水分解反応を中心に～2013
- Author(s)
  倉重佑輝、柳井毅
- Organizer
  TCCI 第3回実験化学との交流シンポジウム
- Place of Presentation
  京都府京都市、京都大学福井謙一記念研究センター
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Some new approaches to electron correlation: orbital optimization; Mn4CaO5; DMRG-MRCI2013
- Author(s)
  T. Yanai
- Organizer
  New Frontiers in Electron Correlation
- Place of Presentation
  Telluride, CO, USA
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Quantum chemistry with density matrix renormalization group: Theory and applications to π-conjugated systems2013
- Author(s)
  T. Yanai
- Organizer
  ECAM conference: Structure-property relationships of molecular precursors to organic electronics
- Place of Presentation
  Lausanne, Switzerland
- Invited
- Data Source
  KAKENHI-PROJECT-25288013
[Presentation] Density Matrix Renormalization Group and Associated Dynamic Correlation Methods: Theory and Applications2012
- Author(s)
  T. Yanai
- Organizer
  The XIVth International Congress of Quantum Chemistry
- Place of Presentation
  Boulder CO, USA
- Year and Date
  2012-06-29
- Data Source
  KAKENHI-PROJECT-24655018
[Presentation] Density Matrix Renormalization Group and Associated Dynamic Correlation Methods: Theory and Applications2012
- Author(s)
  T. Yanai
- Organizer
  The XIVth International Congress of Quantum Chemistry
- Place of Presentation
  Boulder, CO, USA
- Invited
- Data Source
  KAKENHI-PROJECT-24655018
[Presentation] 密度行列繰り込み群法を用いた量子化学計算2012
- Author(s)
  柳井毅
- Organizer
  研究室セミナー
- Place of Presentation
  町田研究室(日本原子力研究開発機構(茨城県))
- Year and Date
  2012-10-25
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Advanced Multireference Quantum Chemistry with Large Active Space2011
- Author(s)
  T.Yanai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  早稲田,東京
- Year and Date
  2011-09-08
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Efficient multireference methods based on large active space density matrix renormalization group2011
- Author(s)
  T.Yanai
- Organizer
  Recent Advances in Many-Electron Theories (RAMET)II 2011
- Place of Presentation
  Puri, Orissa, India
- Year and Date
  2011-12-03
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Efficient multireference methods based on large active space density matrix renormalization group2011
- Author(s)
  T. Yanai, Puri
- Organizer
  Recent Advances in Many-Electron Theories(RAMET) II 2011
- Place of Presentation
  Orissa, India
- Year and Date
  2011-12-03
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Advanced multireference methods for molecular strongly-correlated electronic states2011
- Author(s)
  T. Yanai
- Organizer
  European Seminar on Computational Methods in Quantum Chemistry 2011
- Place of Presentation
  Drobak, Norway
- Year and Date
  2011-06-18
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Advanced Multireference Method for Molecular Quantum Electronic States2011
- Author(s)
  T. Yanai
- Organizer
  The 4th Czech-Slovak-Japan Symposium on Theoretical Chemistry
- Place of Presentation
  Prague, Czech
- Year and Date
  2011-02-08
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Advanced Multireference Quantum Chemistry with Large Active Space2011
- Author(s)
  T. Yanai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  Waseda University(Tokyo, Japan)
- Year and Date
  2011-09-08
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 局所表現ハミルトニアンを用いた電子状態理論の開発2010
- Author(s)
  柳井毅
- Organizer
  科学研究費補助金特定領域研究「実在系の分子理論」成果報告会
- Place of Presentation
  東京都目黒区東京大学駒場キャンパス
- Year and Date
  2010-03-07
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Canonical transformation theory for large-scale multireference calculations2010
- Author(s)
  T. Yanai
- Organizer
  The 2010 International Chemical Congress of Pacific Basin Societies(Pacifichem 2010)
- Place of Presentation
  Honolulu, Hawaii, USA
- Year and Date
  2010-12-15
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] DMRGおよびその動的相関法の話を中心に2010
- Author(s)
  柳井毅
- Organizer
  研究所内セミナー
- Place of Presentation
  量子化学研究協会研究所(京都大学(京都府))
- Year and Date
  2010-11-15
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Efficient multireference method for quantum chemistry with large active space2010
- Author(s)
  T. Yanai
- Organizer
  The 2010 International Chemical Congress of Pacific Basin Societies(Pacifichem 2010)
- Place of Presentation
  Honolulu, Hawaii, USA
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Density matrix renormalization group study of molecular electronic structures : pi-conjugate organic spin systems and transition metal complexes2010
- Author(s)
  T. Yanai
- Organizer
  CECAM-ETHZ, Zurich, Switzerland ; CECAM conference : Tensor network methods for quantum chemistry
- Place of Presentation
  Zurich, Switzerland
- Year and Date
  2010-03-30
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Efficient multireference method for quantum chemistry with large active space2010
- Author(s)
  T.Yanai
- Organizer
  The 2010 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  Hawaii, USA
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 実在系の分子理論」成果報告会,局所表現ハミルトニアンを用いた電子状態理論の開発2010
- Author(s)
  柳井毅
- Organizer
  科学研究費補助金特定領域研究「実在系の分子理論」成果報告会
- Place of Presentation
  駒場キャンパス(東京大学(東京都))
- Year and Date
  2010-03-07
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Density matrix renormalization group study of molecular electronic structures : pi-conjugate organic spin systems and transition metal complexes2010
- Author(s)
  柳井毅
- Organizer
  CECAM conference : Tensor network methods for quantum chemistry
- Place of Presentation
  Zurich, Switzerland
- Year and Date
  2010-03-30
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Canonical transformation theory for large-scale multireference calculations2010
- Author(s)
  T.Yanai
- Organizer
  The 2010 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  Hawaii, USA
- Year and Date
  2010-12-15
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 局所表現ハミルトニアンを用いた電子状態理論の開発2010
- Author(s)
  柳井毅
- Organizer
  科学研究費補助金特定領域研究「実在系の分子理論」成果報告会
- Place of Presentation
  東京都目黒区東京大学駒場キャンパス
- Year and Date
  2010-03-07
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Density matrix renormalization group study of molecular electronic structures : pi-conjugate organic spin systems and transition metal complexes2010
- Author(s)
  柳井毅
- Organizer
  CECAM conference : Tensor network methods for quantum chemistry
- Place of Presentation
  Zurich, Switzerland
- Year and Date
  2010-03-30
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] 密度行列繰り込み群と多重度分解能を用いた量子化学計算2009
- Author(s)
  柳井毅
- Organizer
  特異値・固有値合同ワークショップ
- Place of Presentation
  筑波
- Year and Date
  2009-11-20
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 密度行列繰り込み群と多重度分解能を用いた量子化学計算2009
- Author(s)
  柳井毅
- Organizer
  特異値・固有値合同ワークショップ
- Place of Presentation
  茨城県つくば市つくば国際会議場
- Year and Date
  2009-11-21
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 高精度電子相関理論と有機・金属分子の大規模量子化学計算2009
- Author(s)
  柳井毅
- Organizer
  分子科学若手の会夏の学校
- Place of Presentation
  広島県廿日市市もみのき森林公園
- Year and Date
  2009-08-20
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Large-scale Multireference Electronic Structure Calculations with Canonical Transformation and Renormalization Group Methods2009
- Author(s)
  柳井毅
- Organizer
  The 4th Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC-4)
- Place of Presentation
  Port Dickson, Malaysia
- Year and Date
  2009-12-20
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Canonical Transformation and Renormalization Group for An Efficient Multireference Electronic Structure Method.2009
- Author(s)
  T. Yanai
- Organizer
  The 3rd Japan-Czech-Slovak(JCS) Joint symposium for Theoretical and Computational Chemistry
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2009-09-10
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 高精度電子相関理論と有機・金属分子の大規模量子化学計算2009
- Author(s)
  柳井毅
- Organizer
  分子科学若手の会夏の学校
- Place of Presentation
  広島県廿日市市県立もみのき森林公園(広島県)
- Year and Date
  2009-08-20
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 高精度電子相関理論と有機・金属分子の大規模量子化学計算2009
- Author(s)
  柳井毅
- Organizer
  分子科学若手の会夏の学校
- Place of Presentation
  広島県廿日市市もみのき森林公園
- Year and Date
  2009-08-20
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Canonical Transformation and Renormalization Group for An Efficient Multireference Electronic Structure Method2009
- Author(s)
  柳井毅
- Organizer
  The 3rd Japan-Czech-Slovak(JCS)Joint symposium for Theoretical and Computational Chemistry
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2009-09-10
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] 密度行列繰り込み群と多重度分解能を用いた量子化学計算2009
- Author(s)
  柳井毅
- Organizer
  特異値・固有値合同ワークショップ
- Place of Presentation
  茨城県つくば市つくば国際会議場
- Year and Date
  2009-11-21
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Canonical Transformation and Renormalization Group for An Efficient Multireference Electronic Structure Method2009
- Author(s)
  柳井毅
- Organizer
  The 49th Sanibel Symposium
- Place of Presentation
  アメリカ・ジョージア州
- Year and Date
  2009-03-02
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Canonical Transformation Theory for Large-scale Multireference Electronic Structure Study2009
- Author(s)
  柳井毅
- Organizer
  The 13th International Conference of Quantum Chemistry(IJQC)2009 satellite symposium
- Place of Presentation
  Vettre, Norway
- Year and Date
  2009-06-19
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Canonical Transformation and Renormalization Group for An Efficient Multireference Electronic Structure Method2009
- Author(s)
  柳井毅
- Organizer
  The 3rd Japan-Czech-Slovak(JCS)Joint symposium for Theoretical and Computational Chemistry
- Place of Presentation
  Bratislava, Slovakia
- Year and Date
  2009-09-10
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Canonical Transformation Theory for Large-scale Multireference Electronic Structure Study2009
- Author(s)
  柳井毅
- Organizer
  The 13th International Conference of Quantum Chemistry(IJQC)2009 satellite symposium
- Place of Presentation
  Vettre, Norway
- Year and Date
  2009-06-19
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Large-scale Multireference Electronic Structure Calculations with Canonical Transformation and Renormalization Group Methods.2009
- Author(s)
  T. Yanai
- Organizer
  The 4th Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC-4)
- Place of Presentation
  Port Dickson, Malaysia
- Year and Date
  2009-12-20
- Data Source
  KAKENHI-PROJECT-21550027
[Presentation] Large-scale Multireference Electronic Structure Calculations with Canonical Transformation and Renormalization Group Methods2009
- Author(s)
  柳井毅
- Organizer
  The 4th Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC-4)
- Place of Presentation
  Port Dickson, Malaysia
- Year and Date
  2009-12-20
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Canonical Transformation for An Efficient Multireference Electronic Structure Method2008
- Author(s)
  柳井毅
- Organizer
  Congress of the World Association of Theoretical and Computational Chemists (WATOC)
- Place of Presentation
  Sydney, Australia
- Year and Date
  2008-09-16
- Data Source
  KAKENHI-PROJECT-20038046
[Presentation] Renormalization Group and Canonical Transformation for Multireference Electronic Structure Problems.2008
- Author(s)
  柳井毅
- Organizer
  The 1st Center for Space-Time Molecular Dynamics (CMD) International Conference-Chemical Comoutations.
- Place of Presentation
  Seoul (Seoul National Univ.)
- Year and Date
  2008-06-01
- Data Source
  KAKENHI-PROJECT-20038046

1. KURASHIGE Yuki (30510242)

# of Collaborated Projects: 2 results

# of Collaborated Products: 22 results
2. HADA Masahiko (20228480)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. TENNO Seiichiro (00270471)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. NAKANO Haruyuki (90251363)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
5. MOROKUMA Keiji (40111083)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
6. 中嶋隆人 (10312993)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
7. 山口茂弘 (60260618)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. 大井貴史 (80271708)

# of Collaborated Projects: 1 results

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

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# of Collaborated Products: 0 results
10. 八木亜樹子 (20803282)

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11. 松田亮太郎 (00402959)

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# of Collaborated Products: 0 results
12. 荘司長三 (90379587)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. 木村康明 (80769977)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
14. SAITOW Masaaki

# of Collaborated Projects: 1 results

# of Collaborated Products: 6 results
15. CHALPUSKY Jakub

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. TRAN Lan

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
17. CHUNG Lung Wa

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
18. LIU Fengyi

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. CHALUPSKÝ Jakub

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. RULISEK Lubomir

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
21. YAMAGUCHI Junichiro

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# of Collaborated Products: 1 results
22. KONDO Mio

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# of Collaborated Products: 1 results
23. OKAMURA Masaya

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# of Collaborated Products: 1 results
24. KAWANO Shin-ichiro

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# of Collaborated Products: 1 results
25. 坂本章

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# of Collaborated Products: 1 results
26. 忍久保洋

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# of Collaborated Products: 2 results
27. 伊丹健一郎

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# of Collaborated Products: 1 results
28. 出羽毅久

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# of Collaborated Products: 1 results
29. 五月女光

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30. 安田琢麿

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31. 南保正和

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32. 木下俊則

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33. 矢田陽

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34. 正岡重行

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35. VIJAYENDRAN Praneeth

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Yanai Takeshi 柳井 毅

Takeshi Yanai 柳井 毅

YANAI Takeshi 柳井 毅

Research Projects

Research Products

Co-Researchers

in-silico探索と機能場モデリングの融合による高度π分子システムの設計と理解Principal Investigator

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Extended combination of multireference theory and rate constant formula: modeling of reverse intersystem crossing and PCETPrincipal Investigator

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Dynamic Element-Effect Design for Unconventional Molecular Functions

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Multireference electronic structure theory used for computing rate constants of nonradiative decay and proton transfer reactionsPrincipal Investigator

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Development of Gaussian-type function based projector-augmented waves methodPrincipal Investigator

Principal Investigator

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高位電子励起状態の高精度計算に向けた電子論の開発とフォトクロミック分子への応用Principal Investigator

Principal Investigator

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Electronic structure simulation towards magnetic property predictions for metalloenzymic and catalytic moleculesPrincipal Investigator

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高位電子励起状態の高精度計算に向けた電子論の開発と光化学分子への応用Principal Investigator

Principal Investigator

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Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processesPrincipal Investigator

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Combined Electronic Structure Theory of Relativity, quasi-degeneracy, and Electron Correlation Oriented Towards Electric and Magnetic phenomena in molecules

Principal Investigator

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Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theoryPrincipal Investigator

Principal Investigator

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リアル系へ向けた高スケーラブル電子相関理論の開発と実用Principal Investigator

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[Book] 分子システムの計算科学-電子と原子の織り成す多体系のシミュレーション-[計算科学講座6]2010

Author(s)

Yanai Takeshi 柳井毅

Takeshi Yanai 柳井毅

YANAI Takeshi 柳井毅