Basic Information

Faculty

• 理学部

Academic Degree

• 修士（工学）(東京大学)
• 博士（工学）(東京大学)

Research History

• From Apr. 2021, To Present

  Kyoto University, Graduate School of Science, Department of Chemistry, Associate Professor
• From Nov. 2016, To Mar. 2021

  Kyoto University, Graduate School of Science, Department of Chemistry, Program-specific Associated Professor
• From Apr. 2016, To Oct. 2016

  Kobe University, Graduate School of System Informatics, Associate Professor
• From Apr. 2008, To Mar. 2016

  Institute for Molecular Science, 理論・計算分子科学研究領域, Assistant Professor

ID,URL

• J-Global ID

  201601005396772073

• External link

  http://kuchem.kyoto-u.ac.jp/riron/kura/jindex.html

Website(s) (URL(s))

• http://kuchem.kyoto-u.ac.jp/riron/kura/jindex.html

researchmap URL

• https://researchmap.jp/kurashige

Research

Research Interests

• 量子化学
• 密度行列繰り込み群
• 励起状態
• 電子相関
• 電子状態
• 多参照電子相関理論
• 光合成系２
• ルシフェラーゼ
• 磁場応答
• 分子物性
• 電子状態理論
• 水分解反応
• 多配置電子状態
• 項間交差
• 金属酵素
• 多参照理論
• 多配置理論
• 光学応答
• スピン軌道相互作用
• π共役
• 化学反応
• 超微細相互作用
• 光合成
• 計算化学
• 理論化学
• 多状態法
• フォトクロミック

Research Areas

• Nanotechnology/Materials, Basic physical chemistry

Papers

• Encoding a Many-Body Potential Energy Surface into a Grid-Based Matrix Product Operator

  Kentaro Hino; Yuki Kurashige

  Journal of Chemical Theory and Computation, 22 Apr. 2024, Peer-reviewed, Last author, Corresponding author

  
• Zero-Field Splitting Tensor of the Triplet Excited States of Aromatic Molecules: A Valence Full-π Complete Active Space Self-Consistent Field Study

  Katsuki Miyokawa; Yuki Kurashige

  The Journal of Physical Chemistry A, 19 Mar. 2024, Peer-reviewed, Last author, Corresponding author

  
• Statistical errors in reduced density matrices sampled from quantum circuit simulation and the impact on multireference perturbation theory

  Soichiro Nishio; Yuki Oba; Yuki Kurashige

  Physical Chemistry Chemical Physics, 24 Oct. 2023, Peer-reviewed, Last author, Corresponding author

  
• Polarizing agents beyond pentacene for efficient triplet dynamic nuclear polarization in glass matrices

  Keita Sakamoto; Tomoyuki Hamachi; Katsuki Miyokawa; Kenichiro Tateishi; Tomohiro Uesaka; Yuki Kurashige; Nobuhiro Yanai

  Proceedings of the National Academy of Sciences, 23 Oct. 2023, Peer-reviewed, Corresponding author

  
• Scytonemin redox status in a filamentous cyanobacterium visualized by an excitation-laser-line-scanning spontaneous Raman scattering spectral microscope

  Kouto Tamamizu; Toshio Sakamoto; Yuki Kurashige; Shuho Nozue; Shigeichi Kumazaki

  Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Apr. 2023, Peer-reviewed

  
• Matrix Product State Formulation of the MCTDH Theory in Local Mode Representations for Anharmonic Potentials

  Kentaro Hino; Yuki Kurashige

  Journal of Chemical Theory and Computation, 23 May 2022, Peer-reviewed, Last author, Corresponding author

  
• Importance of dynamical electron correlation in diabatic couplings of electron-exchange processes

  Soichiro Nishio; Yuki Kurashige

  The Journal of Chemical Physics, 15 Mar. 2022, Peer-reviewed, Last author, Corresponding author

  
• Required nearest-neighbor Coulomb interactions for a charge-ordered phase transition in (TMTTF)2MF6 with inversion symmetry breaking in crystal

  Naoki Kitamura; Yuki Kurashige

  Chemical Physics Letters, Jan. 2022, Last author

  
• Jastrow-type Decomposition in Quantum Chemistry for Low-Depth Quantum Circuits

  Yuta Matsuzawa; Yuki Kurashige

  Journal of Chemical Theory and Computation, Jan. 2020, Peer-reviewed, Last author, Corresponding author

  
• Soft chromophore featured liquid porphyrins and their utilization toward liquid electret applications.

  Avijit Ghosh; Manabu Yoshida; Kouji Suemori; Hiroaki Isago; Nagao Kobayashi; Yasuhisa Mizutani; Yuki Kurashige; Izuru Kawamura; Masami Nirei; Osamu Yamamuro; Tomohisa Takaya; Koichi Iwata; Akinori Saeki; Kazuhiko Nagura; Shinsuke Ishihara; Takashi Nakanishi

  Nature communications, 30 Sep. 2019, Peer-reviewed

  Access this paper :

  
• Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates

  Soichiro Nishio; Yuki Kurashige

  The Journal of Chemical Physics, Aug. 2019, Peer-reviewed

  
• Matrix product state formulation of the multiconfiguration time-dependent Hartree theory

  Yuki Kurashige

  The Journal of chemical physics, Nov. 2018, Peer-reviewed

  
• Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes

  Ryosuke Y Shimizu; Takeshi Yanai; Yuki Kurashige; Daisuke Yokogawa

  Journal of Chemical Theory and Computation, Oct. 2018, Peer-reviewed

  
• Three-Dimensional Sandwich Nanocubes Composed of 13-Atom Palladium Core and Hexakis-Carbocycle Shell

  Masahiro Teramoto; Kosuke Iwata; Hiroshige Yamaura; Kenta Kurashima; Koshi Miyazawa; Yuki Kurashige; Koji Yamamoto; Tetsuro Murahashi

  Journal of the American Chemical Society, Sep. 2018, Peer-reviewed

  
• Phosphorescence Resulting from Interaction between Two Non-equivalent Metals on a Helical π-Conjugated Surface

  Midori Akiyama; Yuto Tsuchiya; Ayumi Ishii; Miki Hasegawa; Yuki Kurashige; Kyoko Nozaki

  Chemistry - An Asian Journal, 06 Aug. 2018, Peer-reviewed

  
• Experimental and theoretical investigation of fluorescence solvatochromism of dialkoxyphenyl-pyrene molecules

  Fengniu Lu; Naoki Kitamura; Tomohisa Takaya; Koichi Iwata; Takashi Nakanishi; Yuki Kurashige

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Feb. 2018, Peer-reviewed

  
• Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

  Takeshi Yanai; Masaaki Saitow; Xiao-Gen Xiong; Jakub Chalupsky; Yuki Kurashige; Sheng Guo; Sandeep Sharma

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Oct. 2017, Peer-reviewed

  
• Coherent singlet fission activated by symmetry breaking

  Kiyoshi Miyata; Yuki Kurashige; Kazuya Watanabe; Toshiki Sugimoto; Shota Takahashi; Shunsuke Tanaka; Jun Takeya; Takeshi Yanai; Yoshiyasu Matsumoto

  Nature Chemistry, 01 Oct. 2017, Peer-reviewed

  
• Influence of the choice of projection manifolds in the CASPT2 implementation

  Takeshi Yanai; Yuki Kurashige; Masaaki Saitow; Jakub Chalupsky; Roland Lindh; Per-Ake Malmqvist

  MOLECULAR PHYSICS, 2017, Peer-reviewed

  
• Computational Evidence of Inversion of L-1(a) and L-1(b)-Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2 Study

  Soichi Shirai; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, May 2016, Peer-reviewed

  
• Singlet Fission of Non-polycyclic Aromatic Molecules in Organic Photovoltaics

  So Kawata; Yong-Jin Pu; Ayaka Saito; Yuki Kurashige; Teruo Beppu; Hiroshi Katagiri; Masaki Hada; Junji Kido

  ADVANCED MATERIALS, Feb. 2016, Peer-reviewed

  
• A pentanuclear iron catalyst designed for water oxidation

  Masaya Okamura; Mio Kondo; Reiko Kuga; Yuki Kurashige; Takeshi Yanai; Shinya Hayami; Vijayendran K. K. Praneeth; Masaki Yoshida; Ko Yoneda; Satoshi Kawata; Shigeyuki Masaoka

  NATURE, Feb. 2016, Peer-reviewed

  
• A mechanistic insight into metal-cluster pi-envelopment: a dual binding mode involving bent and planar ligand-conformers

  Kohei Masai; Katsunori Shirato; Koji Yamamoto; Yuki Kurashige; Tetsuro Murahashi

  CHEMICAL COMMUNICATIONS, 2016, Peer-reviewed

  
• Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization

  Masaaki Saitow; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Nov. 2015, Peer-reviewed

  
• Synthesis of Molecular Wires Strapped by pi-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units

  Jun Terao; Masami Ohsawa; Hiroshi Masai; Yuki Kurashige; Tetsuaki Fujihara; Yasushi Tsuji

  JOURNAL OF ORGANIC CHEMISTRY, Sep. 2015, Peer-reviewed

  
• Aggregation-Induced Photon Upconversion through Control of the Triplet Energy Landscapes of the Solution and Solid States

  Pengfei Duan; Nobuhiro Yanai; Yuki Kurashige; Nobuo Kimizuka

  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Jun. 2015, Peer-reviewed

  
• Multinuclear metal-binding ability of a carotene

  Shinnosuke Horiuchi; Yuki Tachibana; Mitsuki Yamashita; Koji Yamamoto; Kohei Masai; Kohei Takase; Teruo Matsutani; Shiori Kawamata; Yuki Kurashige; Takeshi Yanai; Tetsuro Murahashi

  NATURE COMMUNICATIONS, Apr. 2015, Peer-reviewed

  
• Density Matrix Renormalization Group for ab initio Calculations and Associated Dynamic Correlation Methods: A Review of Theory and Applications

  Takeshi Yanai; Yuki Kurashige; Wataru Mizukami; Jakub Chalupsky; Tran Nguyen Lan; Masaaki Saitow

  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Mar. 2015, Peer-reviewed

  
• Modulation of Benzene or Naphthalene Binding to Palladium Cluster Sites by the Backside-Ligand Effect

  Yuki Ishikawa; Seita Kimura; Kohei Takase; Koji Yamamoto; Yuki Kurashige; Takeshi Yanai; Tetsuro Murahashi

  ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Feb. 2015, Peer-reviewed

  
• Remarkable Metal Binding Ability of Carotenes: Decanuclear Homo- and Heterometal Chains Stabilized by β-Carotene Sandwich

  S. Horiuchi; Y. Tachibana; K. Yamamoto; S. Kawamata; K. Takase; T. Matsutani; K. Masai; Y. Kurashige; T. Yanai; T. Murahashi

  Nature Comm., 2015, Peer-reviewed

  
• Scalar Relativistic Calculations of Hyperfine Coupling Constants Using Ab lnitio Density Matrix Renormalization Group Method in Combination with Third-Order Douglas-Kroll-Hess Transformation: Case Studies on 4d Transition Metals

  Tran Nguyen Lan; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Jan. 2015, Peer-reviewed

  
• Acid/base-regulated reversible electron transfer disproportionation of N-N linked bicarbazole and biacridine derivatives

  Palash Pandit; Koji Yamamoto; Toshikazu Nakamura; Katsuyuki Nishimura; Yuki Kurashige; Takeshi Yanai; Go Nakamura; Shigeyuki Masaoka; Ko Furukawa; Yumi Yakiyama; Masaki Kawano; Shuhei Higashibayashi

  CHEMICAL SCIENCE, 2015, Peer-reviewed

  
• Reactivity of the Binuclear Non-Heme Iron Active Site of Delta(9) Desaturase Studied by Large-Scale Multireference Ab Initio Calculations

  Jakub Chalupsky; Tibor Andras Rokob; Yuki Kurashige; Takeshi Yanai; Edward I. Soomon; Lubomir Rulisek; Martin Srnec

  JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Nov. 2014, Peer-reviewed

  
• Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group

  Yuki Kurashige; Jakub Chalupsky; Tran Nguyen Lan; Takeshi Yanai

  JOURNAL OF CHEMICAL PHYSICS, Nov. 2014, Peer-reviewed

  
• Theoretical Study of the pi -> pi* Excited States of Oligoacenes: A Full pi-Valence DMRG-CASPT2 Study

  Yuki Kurashige; Takeshi Yanai

  BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, Oct. 2014, Peer-reviewed

  
• Toward Reliable Prediction of Hyperfine Coupling Constants Using Ab Initio Density Matrix Renormalization Group Method: Diatomic (2)Sigma and Vinyl Radicals as Test Cases

  Tran Nguyen Lan; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, May 2014, Peer-reviewed

  
• Ab initio density matrix renormalization group study of magnetic coupling in dinuclear iron and chromium complexes

  Travis V. Harris; Yuki Kurashige; Takeshi Yanai; Keiji Morokuma

  JOURNAL OF CHEMICAL PHYSICS, Feb. 2014, Peer-reviewed

  
• Multireference electron correlation methods with density matrix renormalisation group reference functions

  Yuki Kurashige

  MOLECULAR PHYSICS, 2014, Peer-reviewed

  
• Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory

  Yuki Kurashige; Masaaki Saitow; Jakub Chalupsky; Takeshi Yanai

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, Peer-reviewed

  
• Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran

  Fengyi Liu; Yuki Kurashige; Takeshi Yanai; Keiji Morokuma

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Oct. 2013, Peer-reviewed

  
• Entangled quantum electronic wavefunctions of the Mn4CaO 5 cluster in photosystem II

  Yuki Kurashige; Garnet Kin-Lic Chan; Takeshi Yanai

  Nature Chemistry, Aug. 2013, Peer-reviewed

  
• Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

  Masaaki Saitow; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL PHYSICS, Jul. 2013, Peer-reviewed

  
• More pi Electrons Make a Difference: Emergence of Many Radicals on Graphene Nanoribbons Studied by Ab Initio DMRG Theory

  Wataru Mizukami; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Jan. 2013, Peer-reviewed

  
• Optimization of orbital-specific virtuals in local Moller-Plesset perturbation theory

  Yuki Kurashige; Jun Yang; Garnet K. -L. Chan; Frederick R. Manby

  JOURNAL OF CHEMICAL PHYSICS, Mar. 2012, Peer-reviewed

  
• Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition

  Takeshi Yanai; Yuki Kurashige; Eric Neuscamman; Garnet Kin-Lic Chan

  PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, Peer-reviewed

  
• Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

  Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL PHYSICS, Sep. 2011, Peer-reviewed

  
• Tensor factorizations of local second-order Moller-Plesset theory

  Jun Yang; Yuki Kurashige; Frederick R. Manby; Garnet K. L. Chan

  JOURNAL OF CHEMICAL PHYSICS, Jan. 2011, Peer-reviewed

  
• Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations

  Wataru Mizukami; Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL PHYSICS, Sep. 2010, Peer-reviewed

  
• Efficient evaluation of the Coulomb force in the Gaussian and finite-element Coulomb method

  Yuki Kurashige; Takahito Nakajima; Takeshi Sato; Kimihiko Hirao

  JOURNAL OF CHEMICAL PHYSICS, Jun. 2010, Peer-reviewed

  
• Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

  Takeshi Yanai; Yuki Kurashige; Eric Neuscamman; Garnet Kin-Lic Chan

  JOURNAL OF CHEMICAL PHYSICS, Jan. 2010, Peer-reviewed

  
• Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation

  Wataru Mizukami; Yuki Kurashige; Masahiro Ehara; Takeshi Yanai; Takao Itoh

  JOURNAL OF CHEMICAL PHYSICS, Nov. 2009, Peer-reviewed

  
• Accelerating Convergence in Iterative Solution for Large-Scale Complete Active Space Self-Consistent-Field Calculations

  Takeshi Yanai; Yuki Kurashige; Debashree Ghosh; Garnet Kin-Lic Chan

  INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Aug. 2009, Peer-reviewed

  
• High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

  Yuki Kurashige; Takeshi Yanai

  JOURNAL OF CHEMICAL PHYSICS, Jun. 2009, Peer-reviewed

  
• Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method

  Mark A. Watson; Yuki Kurashige; Takahito Nakajima; Kimihiko Hirao

  JOURNAL OF CHEMICAL PHYSICS, Feb. 2008, Peer-reviewed

  
• Theoretical investigation of the excited states of coumarin dyes for dye-sensitized solar cells

  Yuki Kurashige; Takahito Nakajima; Saki Kurashige; Kimihiko Hirao; Yoshinori Nishikitani

  JOURNAL OF PHYSICAL CHEMISTRY A, Jun. 2007, Peer-reviewed

  
• Gaussian and finite-element Coulomb method for the fast evaluation of Coulomb integrals

  Yuki Kurashige; Takahito Nakajima; Kimihiko Hirao

  JOURNAL OF CHEMICAL PHYSICS, Apr. 2007, Peer-reviewed

  
• Adaptive density partitioning technique in the auxiliary plane wave method

  Y Kurashige; T Nakajima; K Hirao

  CHEMICAL PHYSICS LETTERS, Jan. 2006, Peer-reviewed

  
• The pi -> pi* excited states of long linear polyenes studied by the CASCI-MRMP method

  Y Kurashige; H Nakano; Y Nakao; K Hirao

  CHEMICAL PHYSICS LETTERS, Dec. 2004, Peer-reviewed

  Access this paper :

  
• The most stable structure of SiC3 studied by multireference perturbation theory with general multiconfiguration self-consistent field reference functions

  Y Kurashige; H Nakano; K Hirao

  JOURNAL OF PHYSICAL CHEMISTRY A, Apr. 2004, Peer-reviewed

  

Misc.

• Entangled quantum electronic wavefunctions of biological systems: Density matrix renormalization group approach

  Takeshi Yanai; Yuki Kurashige

  ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Sep. 2013

  
• Density matrix renormalization group algorithm for metal complex chemistry

  Yuki Kurashige

  ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Aug. 2009

  

External funds: Kakenhi

• Development of an electron correlation theory for excited states of molecular aggregates

  Grant-in-Aid for Scientific Research (B)

  Basic Section 32010:Fundamental physical chemistry-related

  Kyoto University

  Yuki Kurashige

  From 01 Apr. 2019, To 31 Mar. 2023, Project Closed

  電子状態理論;励起状態;量子化学計算;励起状態計算;量子化学;分子集合系;複合励起;電子状態;分子集合;有効ハミルトニアン;テンソル分解;理論化学;低ランク近似;密度行列;エネルギー移動;分子結晶;分子システム;電子励起状態;電子機能;密度行列繰り込み群

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19H02675/
• Theoretical analysis of photochemical reactions of transition metal complexes –– the complex processes involving spin symmetry changes ––

  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

  Science and Engineering

  Kyoto University

  倉重 佑輝

  From 01 Apr. 2016, To 31 Mar. 2018, Project Closed

  遷移金属錯体;光スピンクロスオーバー;電子相関;多参照電子状態理論;電子状態理論

  https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-16H00855/
• 有機金属複合体など凝縮重電子系複合体の光反応の理論的研究

  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

  Science and Engineering

  Institute for Molecular Science

  倉重 佑輝

  From 01 Apr. 2014, To 31 Mar. 2016, Project Closed

  有機金属複合体;励起状態計算;分子集合体;金属錯体;光反応;電子相関理論;多参照理論

  https://kaken.nii.ac.jp/grant/KAKENHI-PUBLICLY-26104538/
• Theoretical investigation of the intermediate structures of catalytic cycles by the multi configurational theories

  Grant-in-Aid for Scientific Research (C)

  Institute for Molecular Science

  Yuki KURASHIGE

  From 01 Apr. 2013, To 31 Mar. 2016, Project Closed

  電子状態理論;遷移金属錯体;金属酵素;量子化学計算;多参照理論;金属錯体;EPR;電子相関理論;密度行列繰り込み群;水分解反応;多参照電子相関理論

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-25410030/
• Theory and its applications based on density matrix renormalization group for multiple-electronic-state chemical processes

  Grant-in-Aid for Scientific Research (B)

  Institute for Molecular Science

  Takeshi YANAI

  From 01 Apr. 2013, To 31 Mar. 2016, Project Closed

  密度行列繰り込み群;化学反応;励起状態;フォトクロミック;酵素反応;電子相関;量子化学;理論計算;スピン軌道相互作用;超微細相互作用;酸素発生触媒;光合成;多状態法

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-25288013/
• Theoretical investigation of energetics and kinetics of multi-state reactions

  Grant-in-Aid for Young Scientists (B)

  Institute for Molecular Science

  Yuki KURASHIGE

  From 01 Apr. 2011, To 31 Mar. 2013, Project Closed

  電子状態;量子化学;電子相関;多配置理論;励起状態;項間交差;多参照理論;密度行列繰り込み群;光合成系２;ルシフェラーゼ

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23750027/
• Developments of molecular theories for magnetic and optical response properties

  Grant-in-Aid for Young Scientists (B)

  Institute for Molecular Science

  Yuki KURASHIGE

  From 01 Apr. 2009, To 31 Mar. 2011, Project Closed

  電子状態;量子化学;電子状態理論;分子物性;光学応答;磁場応答;多配置電子状態

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21750028/
• Method development and applications for analysis of strongly-correlated many-electron excitation states of large-scaleπconjugate systems with high-accuracy multireference theory

  Grant-in-Aid for Scientific Research (C)

  Institute for Molecular Science

  Takeshi YANAI

  From 01 Apr. 2009, To 31 Mar. 2012, Project Closed

  理論化学;量子化学;電子相関;計算化学;π共役

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21550027/
• テンソルネットワーク形式を用いた量子核波束ダイナミクス法の指数加速

  Grant-in-Aid for Scientific Research (B)

  Basic Section 32010:Fundamental physical chemistry-related

  Kyoto University

  倉重 佑輝

  From 01 Apr. 2023, To 31 Mar. 2028, Granted

  量子化学計算;テンソルネットワーク;電子状態理論;高性能計算;量子ダイナミクス

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23H01921/
• Exponential acceleration of quantum nuclear wave packet dynamics using tensor network systems

  Grant-in-Aid for Scientific Research (B)

  Basic Section 32010:Fundamental physical chemistry-related

  Kyoto University

  倉重 佑輝

  From 01 Apr. 2023, To 31 Mar. 2028, Granted

  量子化学計算;テンソルネットワーク;電子状態理論;高性能計算;量子ダイナミクス

  https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23K26614/

Education

Teaching subject(s)

• From 01 Apr. 2024, To 31 Mar. 2025

  Frontier in Chemistry I

  N357, Spring, Institute for Liberal Arts and Sciences, 2
• From 01 Apr. 2024, To 31 Mar. 2025

  Basic Physical Chemistry(quantum theory)

  N329, Spring, Institute for Liberal Arts and Sciences, 2
• From 01 Apr. 2024, To 31 Mar. 2025

  Special study course II (Chemistry) 4

  5631, Year-long, Faculty of Science, 12
• From 01 Apr. 2024, To 31 Mar. 2025

  Seminar on Theoretical Chemistry IIB

  7041, Fall, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Seminar on Theoretical Chemistry IIA

  7040, Spring, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Advanced Theoretical Chemistry IIA

  7144, Spring, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Seminar on Theoretical Chemistry IID

  7043, Fall, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Seminar on Theoretical Chemistry IIC

  7042, Spring, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Advanced Theoretical Chemistry IIB

  7145, Fall, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Advanced Theoretical Chemistry IID

  7147, Fall, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Advanced Theoretical Chemistry IIC

  7146, Spring, Graduate School of Science, 1
• From 01 Apr. 2024, To 31 Mar. 2025

  Quantum Chemistry I

  8628, Fall, Faculty of Science, 2
• From 01 Apr. 2024, To 31 Mar. 2025

  Exercises in Computational Chemistry

  3626, Spring, Faculty of Science, 2
• From 01 Apr. 2023, To 31 Mar. 2024

  Basic Physical Chemistry(quantum theory)

  N329, Spring, Institute for Liberal Arts and Sciences, 2
• From 01 Apr. 2023, To 31 Mar. 2024

  Advanced Theoretical Chemistry IIB

  7145, Fall, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Advanced Theoretical Chemistry IIA

  7144, Spring, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Seminar on Theoretical Chemistry IID

  7043, Fall, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Advanced Theoretical Chemistry IID

  7147, Fall, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Advanced Theoretical Chemistry IIC

  7146, Spring, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Seminar on Theoretical Chemistry IIC

  7042, Spring, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Seminar on Theoretical Chemistry IIB

  7041, Fall, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Seminar on Theoretical Chemistry IIA

  7040, Spring, Graduate School of Science, 1
• From 01 Apr. 2023, To 31 Mar. 2024

  Special study course II (Chemistry) 4

  5631, Year-long, Faculty of Science, 12
• From 01 Apr. 2023, To 31 Mar. 2024

  Quantum Chemistry I

  8628, Fall, Faculty of Science, 2
• From 01 Apr. 2023, To 31 Mar. 2024

  Advanced Quantum Chemistry

  7002, Fall, Graduate School of Science, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Chemical Mathematics

  3617, Spring, Faculty of Science, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Basic Physical Chemistry(quantum theory)

  N329, Spring, Institute for Liberal Arts and Sciences, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Advanced Theoretical Chemistry IIB

  7145, Fall, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Seminar on Theoretical Chemistry IIC

  7042, Spring, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Seminar on Theoretical Chemistry IID

  7043, Fall, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Seminar on Theoretical Chemistry IIA

  7040, Spring, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Advanced Theoretical Chemistry IIC

  7146, Spring, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Fundamental Chemical Experiments

  N308, Fall, Institute for Liberal Arts and Sciences, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Advanced Theoretical Chemistry IIA

  7144, Spring, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Seminar on Theoretical Chemistry IIB

  7041, Fall, Graduate School of Science, 1
• From 01 Apr. 2022, To 31 Mar. 2023

  Quantum Chemistry I

  8628, Fall, Faculty of Science, 2
• From 01 Apr. 2022, To 31 Mar. 2023

  Special study course II (Chemistry) 4

  5631, Year-long, Faculty of Science, 12
• From 01 Apr. 2022, To 31 Mar. 2023

  Advanced Theoretical Chemistry IID

  7147, Fall, Graduate School of Science, 1
• From Apr. 2017, To Mar. 2018

  Chemical Mathematics

  Spring, 理学部
• From Apr. 2017, To Mar. 2018

  Special study course II (Chemistry) 4

  Year-long, 理学部
• From Apr. 2017, To Mar. 2018

  Seminar on Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2017, To Mar. 2018

  Seminar on Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2017, To Mar. 2018

  Seminar on Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2017, To Mar. 2018

  Seminar on Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2017, To Mar. 2018

  Advanced Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2017, To Mar. 2018

  Advanced Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2017, To Mar. 2018

  Advanced Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2017, To Mar. 2018

  Advanced Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2017, To Mar. 2018

  Quantum Chemistry I

  Fall, 理学部
• From Apr. 2018, To Mar. 2019

  Chemical Mathematics

  Spring, 理学部
• From Apr. 2018, To Mar. 2019

  Special study course II (Chemistry) 4

  Year-long, 理学部
• From Apr. 2018, To Mar. 2019

  Fundamental Chemical Experiments

  Fall, 全学共通科目
• From Apr. 2018, To Mar. 2019

  Seminar on Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2018, To Mar. 2019

  Seminar on Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2018, To Mar. 2019

  Seminar on Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2018, To Mar. 2019

  Seminar on Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2018, To Mar. 2019

  Advanced Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2018, To Mar. 2019

  Advanced Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2018, To Mar. 2019

  Advanced Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2018, To Mar. 2019

  Advanced Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2018, To Mar. 2019

  Quantum Chemistry I

  Fall, 理学部
• From Apr. 2019, To Mar. 2020

  Chemical Mathematics

  Spring, 理学部
• From Apr. 2019, To Mar. 2020

  Special study course II (Chemistry) 4

  Year-long, 理学部
• From Apr. 2019, To Mar. 2020

  Advanced Quantum Chemistry

  Fall, 理学研究科
• From Apr. 2019, To Mar. 2020

  Seminar on Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2019, To Mar. 2020

  Seminar on Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2019, To Mar. 2020

  Seminar on Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2019, To Mar. 2020

  Seminar on Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2019, To Mar. 2020

  Advanced Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2019, To Mar. 2020

  Advanced Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2019, To Mar. 2020

  Advanced Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2019, To Mar. 2020

  Advanced Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2019, To Mar. 2020

  Quantum Chemistry I

  Fall, 理学部
• From Apr. 2020, To Mar. 2021

  Chemical Mathematics

  Spring, 理学部
• From Apr. 2020, To Mar. 2021

  Special study course II (Chemistry) 4

  Year-long, 理学部
• From Apr. 2020, To Mar. 2021

  Basic Physical Chemistry(quantum theory)

  Spring, 全学共通科目
• From Apr. 2020, To Mar. 2021

  Seminar on Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2020, To Mar. 2021

  Seminar on Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2020, To Mar. 2021

  Seminar on Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2020, To Mar. 2021

  Seminar on Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2020, To Mar. 2021

  Advanced Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2020, To Mar. 2021

  Advanced Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2020, To Mar. 2021

  Advanced Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2020, To Mar. 2021

  Advanced Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2020, To Mar. 2021

  Quantum Chemistry I

  Fall, 理学部
• From Apr. 2021, To Mar. 2022

  Chemical Mathematics

  Spring, 理学部
• From Apr. 2021, To Mar. 2022

  Special study course II (Chemistry) 4

  Year-long, 理学部
• From Apr. 2021, To Mar. 2022

  Advanced Quantum Chemistry

  Fall, 理学研究科
• From Apr. 2021, To Mar. 2022

  Basic Physical Chemistry(quantum theory)

  Spring, 全学共通科目
• From Apr. 2021, To Mar. 2022

  Seminar on Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2021, To Mar. 2022

  Seminar on Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2021, To Mar. 2022

  Seminar on Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2021, To Mar. 2022

  Seminar on Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2021, To Mar. 2022

  Advanced Theoretical Chemistry IIA

  Spring, 理学研究科
• From Apr. 2021, To Mar. 2022

  Advanced Theoretical Chemistry IIB

  Fall, 理学研究科
• From Apr. 2021, To Mar. 2022

  Advanced Theoretical Chemistry IIC

  Spring, 理学研究科
• From Apr. 2021, To Mar. 2022

  Advanced Theoretical Chemistry IID

  Fall, 理学研究科
• From Apr. 2021, To Mar. 2022

  Quantum Chemistry I

  Fall, 理学部

Participation in PhD Defense

• Development of wavefunction theory for the excited states of π-conjugated molecular aggregates and its application

  NISHIO SOICHIRO, Graduate School of Science, Chief Examiner

  24 Nov. 2023
• Theoretical investigations for the charge-ordered and superconducting phase transitions of the TMTTF systems

  KITAMURA NAOKI, Graduate School of Science, Chief Examiner

  26 Sep. 2022

Administration

Faculty management (title, position)

• From 01 Apr. 2024, To 31 Mar. 2025

  理学研究科社会連携小委員会委員
• From 01 Apr. 2024, To 31 Mar. 2025

  理学部・教育委員会委員
• From 01 Apr. 2024, To 31 Mar. 2025

  理学部・教育委員会　情報・統計・データ科学教育委員会委員
• From 01 Apr. 2023, To 31 Mar. 2024

  理学部・教育委員会委員
• From 01 Apr. 2023, To 31 Mar. 2024

  理学部・教育委員会　情報・統計・データ科学教育委員会委員
• From 01 Apr. 2023, To 31 Mar. 2024

  理学研究科SACRA広報・社会連携部門委員会委員
• From 01 Apr. 2023, To 31 Mar. 2024

  理学研究科社会連携小委員会委員
• From 01 Apr. 2023, To 31 Mar. 2024

  理学研究科情報セキュリティ委員会ネットワーク小委員会委員
• From 01 Apr. 2022, To 31 Mar. 2023

  理学部・教育委員会委員
• From 01 Apr. 2022, To 31 Mar. 2023

  理学部・教育委員会　情報・統計・データ科学教育委員会委員
• From 01 Apr. 2022, To 31 Mar. 2023

  理学研究科SACRA広報・社会連携部門委員会委員
• From 01 Apr. 2022, To 31 Mar. 2023

  理学研究科SACRA広報・社会連携部門委員会　社会連携小委員会委員
• From 01 Apr. 2022, To 31 Mar. 2023

  理学研究科情報セキュリティ委員会　ネットワーク小委員会委員
• From 01 Apr. 2021, To 31 Mar. 2022

  理学研究科SACRA広報・社会連携部門委員会委員
• From 01 Apr. 2021, To 31 Mar. 2022

  理学研究科SACRA広報・社会連携部門委員会　社会連携小委員会委員
• From 01 Apr. 2021, To 31 Mar. 2022

  理学研究科情報セキュリティ委員会　ネットワーク小委員会委員