Research Institute

20212022
理工学術院総合研究所 兼任研究員
Details of a Researcher
Updated on 2022/05/25
理工学術院総合研究所 兼任研究員
Tokyo Metropolitan University Graduate School of Science and Engineering Department of Chemistry
Tokyo Metropolitan University Graduate School of Science Graduate School of Science
Tokyo Metropolitan University Faculty of Science Department of Chemistry
首都大学東京 博士（理学）
Waseda University
東京都立大学 理学部化学科 特任准教授
科学技術振興機構 さきがけ研究者
Waseda University Waseda Research Institute for Science and Engineering Junior Researcher (Assistant Professor)
Japan Society for the Promotion of Science Research Fellowship for Young Scientist
Waseda University Faculty of Science and Engineering Research Associate
理論化学会
JAPAN SOCIETY FOR MOLECULAR SCIENCE
THE CHEMICAL SOCIETY OF JAPAN
日本化学会情報化学部会
SOCIETY OF COMPUTER CHEMISTRY, JAPAN
Fundamental physical chemistry
Cheminformatics
Relativistic quantum chemistry
Databaseassisted local unitary transformation method for twoelectron integrals in twocomponent relativistic calculations
Chinami Takashima, Junji Seino, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 777 2021.08 [Refereed]
Implementation of Picture Change Corrected Density Functional Theory Based on InfiniteOrder TwoComponent Method to GAMESS Program
Chinami Takashima, Junji Seino, Hiromi Nakai
JOURNAL OF COMPUTER CHEMISTRYJAPAN 19 ( 4 ) 128  130 2021 [Refereed]
Machinelearned electron correlation model based on frozen core approximation
Yasuhiro Ikabata, Ryo Fujisawa, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 153 ( 18 ) 2020.11 [Refereed]
Solvent Selection Scheme Using Machine Learning Based on Physicochemical Description of Solvent Molecules: Application to Cyclic Organometallic Reaction
Mikito Fujinami, Hiroki Maekawara, Ryota Isshiki, Junji Seino, Junichiro Yamaguchi, Hiromi Nakai
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN 93 ( 7 ) 841  845 2020.07 [Refereed]
Orbitalfree density functional theory calculation applying semilocal machinelearned kinetic energy density functional and kinetic potential
Fujinami Mikito, Kageyama Ryo, Seino Junji, Ikabata Yasuhiro, Nakai Hiromi
Chemical Physics Letters in press 2020 [Refereed]
Quantum Chemical Reaction Prediction Method Based on Machine Learning
Fujinami Mikito, Seino Junji, Nakai Hiromi
Bulletin of the Chemical Society of Japan in press 2020 [Refereed]
Semilocal machinelearned kinetic energy density functional demonstrating smooth potential energy curves
J. Seino, R. Kageyama, M. Fujinami, Y. Ikabata, H. Nakai
Chemical Physics Letters 734 136732 2019.08 [Refereed]
Virtual Reaction Condition Optimization based on Machine Learning for a Small Number of Experiments in Highdimensional Continuous and Discrete Variables
M. Fujinami, J. Seino, T. Nukazawa, S. Ishida, T. Iwamoto, H. Nakai
Chemistry Letters 48 ( 8 ) 961  964 2019.05 [Refereed]
RAQET: Largescale twocomponent relativistic quantum chemistry program package
Hayami Masao, Seino Junji, Nakajima Yuya, Nakano Masahiko, Ikabata Yasuhiro, Yoshikawa Takeshi, Oyama Takuro, Hiraga Kenta, Hirata So, Nakai Hiromi
JOURNAL OF COMPUTATIONAL CHEMISTRY 39 ( 27 ) 2333  2344 2018.10 [Refereed]
Erratum: “Semilocal machinelearned kinetic energy density functional with thirdorder gradients of electron density” [J. Chem. Phys. 148, 241705 (2018)]
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 149 ( 7 ) 079901  079901 2018.08 [Refereed]
Semilocal machinelearned kinetic energy density functional with thirdorder gradients of electron density
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
Journal of Chemical Physics 148 ( 24 ) 2018.06 [Refereed]
Semilocal machinelearned kinetic energy density functional with thirdorder gradients of electron density
Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
The Journal of Chemical Physics 148 241705 2018.06 [Refereed]
Gaugeorigin independent formalism of twocomponent relativistic framework based on unitary transformation in nuclear magnetic shielding constant
Masao Hayami, Junji Seino, Hiromi Nakai
Journal of Chemical Physics 148 ( 11 ) 2018.03 [Refereed]
Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum
Masao Hayami, Junji Seino, Hiromi Nakai
International Journal of Quantum Chemistry 118 ( 16 ) 2018 [Refereed]
Computerized Implementation of HigherOrder ElectronCorrelation Methods and Their LinearScaling DivideandConquer Extensions
Masahiko Nakano, Takeshi Yoshikawa, So Hirata, Junji Seino, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 38 ( 29 ) 2520  2527 2017.11 [Refereed]
Relativistic density functional theory with picturechange corrected electron density based on infiniteorder DouglasKrollHess method
Takuro Oyama, Yasuhiro Ikabata, Junji Seino, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 680 37  43 2017.07 [Refereed]
Development of spindependent relativistic openshell HartreeFock theory with timereversal symmetry (II): The restricted openshell approach
Masahiko Nakano, Ryota Nakamura, Junji Seino, Hiromi Nakai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 117 ( 10 ) e25366 2017.05 [Refereed]
Universal formulation of secondorder generalized MollerPlesset perturbation theory for a spindependent twocomponent relativistic manyelectron Hamiltonian
Masahiko Nakano, Junji Seino, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 675 137  144 2017.05 [Refereed]
Development of spindependent relativistic openshell HartreeFock theory with timereversal symmetry (I): The unrestricted approach
Masahiko Nakano, Junji Seino, Hiromi Nakai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 117 ( 10 ) e25356 2017.05 [Refereed]
Relativistic effect on enthalpy of formation for transitionmetal complexes
Yuya Nakajima, Junji Seino, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 673 24  29 2017.04 [Refereed]
Unveiling a New Aspect of Simple Arylboronic Esters: LongLived RoomTemperature Phosphorescence from HeavyAtomFree Molecules
Yoshiaki Shoji, Yasuhiro Ikabata, Qi Wang, Daisuke Nemoto, Atsushi Sakamoto, Naoki Tanaka, Junji Seino, Hiromi Nakai, Takanori Fukushima
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 139 ( 7 ) 2728  2733 2017.02 [Refereed]
Development of Reaction Prediction Scheme Based on Machine Learning with Quantum Chemical Descriptors
Mikito Fujinami, Junji Seino, Hiromi Nakai
Journal of Computer Chemistry, Japan 15 63 2016.10 [Refereed]
Implementation of Efficient Twocomponent Relativistic Method Using Local Unitary Transformation to GAMESS Program
SEINO, Junji
Journal of Computer Chemistry, Japan 15 68  70 2016.10 [Refereed]
Relativistic frozen core potential scheme with relaxation of core electrons
Yuya Nakajima, Junji Seino, Masao Hayami, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 663 97  103 2016.10 [Refereed]
InformaticsBased Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit
Junji Seino, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 37 ( 25 ) 2304  2315 2016.09 [Refereed]
Assessment of selfconsistent field convergence in spindependent relativistic calculations
Masahiko Nakano, Junji Seino, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 657 65  71 2016.07 [Refereed]
Implementation of Analytical Energy Gradient of SpinDependent General HartreeFock Method Based on the InfiniteOrder DouglasKrollHess Relativistic Hamiltonian with Local Unitary Transformation
Yuya Nakajima, Junji Seino, Hiromi Nakai
JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12 ( 5 ) 2181  2190 2016.05 [Refereed]
AmineCO_{2} reaction simulator using quantum chemical calculation and swarm intelligence
Nagato Sumika, Teranishi Kei, Seino Junji, Nakai Hiromi
Proceedings of the Symposium on Chemoinformatics 2016 ( 0 ) 2016 [Refereed]
Development of reaction prediction system based on informatics and quantum chemical calculation
Fujinami Mikito, Seino Junji, Nakai Hiromi
Proceedings of the Symposium on Chemoinformatics 2016 ( 0 ) 2016 [Refereed]
An Ab Initio Study of Nuclear Volume Effects for Isotope Fractionations Using TwoComponent Relativistic Methods
Keisuke Nemoto, Minori Abe, Junji Seino, Masahiko Hada
JOURNAL OF COMPUTATIONAL CHEMISTRY 36 ( 11 ) 816  820 2015.04 [Refereed]
Estimation of complete basis set limit in electron correlation energy utilizing informatics technique
Seino Junji, Okoshi Masaki, Nakai Hiromi
Proceedings of the Symposium on Chemoinformatics 2015 ( 0 ) 24  25 2015 [Refereed]
LargeScale TwoComponent Relativistic QuantumChemical Theory: Combination of the InfiniteOrder DouglasKrollHess Method with the Local Unitary Transformation Scheme and the DivideandConquer Method
Seino, Junji, Nakai, Hiromi
International Journal of Quantum Chemistry 115 ( 5 ) 253  257 2015 [Refereed]
Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions
Hayami, Masao, Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 142 ( 20 ) 2015 [Refereed]
Extension of Accompanying Coordinate Expansion and Recurrence Relation Method for GeneralContraction Basis Sets
Masao Hayami, Junji Seino, Hiromi Nakai
JOURNAL OF COMPUTATIONAL CHEMISTRY 35 ( 20 ) 1517  1527 2014.07 [Refereed]
Extension of Accompanying Coordinate Expansion and Recurrence Relation Method for GeneralContraction Basis Sets
Hayami, Masao, Seino, Junji, Nakai, Hiromi
Journal of Computational Chemistry 35 ( 20 ) 2014 [Refereed]
Largescale and highly accurate relativistic quantumchemical scheme: toward establishment of theoretical foundation for element strategy
Junji Seino, Hiromi Nakai
Journal of Computer Chemistry, Japan 13 1 2014 [Refereed]
Frozen core potential scheme with a relativistic electronic Hamiltonian: Theoretical connection between the model potential and allelectron treatments
Junji Seino, Moto Tarumi, Hiromi Nakai
CHEMICAL PHYSICS LETTERS 592 341  348 2014.01 [Refereed]
Analytical energy gradient based on spinfree infiniteorder DouglasKrollHess method with local unitary transformation
Nakajima, Yuya, Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 139 ( 24 ) 2013 [Refereed]
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in largescale molecules.
Seino Junji, Nakai Hiromi
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in largescale molecules. 139 ( 3 ) 2013 [Refereed]
Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in largescale molecules
Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 139 ( 3 ) 2013 [Refereed]
Analytical energy gradient based on spinfree infiniteorder DouglasKrollHess method with local unitary transformation
Nakajima, Yuya, Seino, Junji, Nakai, Hiromi
Journal of Chemical Physics 139 ( 24 ) 2013 [Refereed]
Local unitary transformation method for largescale twocomponent relativistic calculations. II. Extension to twoelectron Coulomb interaction
Junji Seino, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 137 ( 14 ) 2012.10 [Refereed]
Local unitary transformation method for largescale twocomponent relativistic calculations: Case for a oneelectron Dirac Hamiltonian
Junji Seino, Hiromi Nakai
JOURNAL OF CHEMICAL PHYSICS 136 ( 24 ) 2012.06 [Refereed]
Local unitary transformation method for largescale twocomponent relativistic calculations. II. Extension to twoelectron Coulomb interaction.
Seino Junji, Nakai Hiromi
Local unitary transformation method for largescale twocomponent relativistic calculations. II. Extension to twoelectron Coulomb interaction. 137 ( 14 ) 2012 [Refereed]
Local unitary transformation method for largescale twocomponent relativistic calculations: case for a oneelectron Dirac Hamiltonian.
Seino Junji, Nakai Hiromi
Local unitary transformation method for largescale twocomponent relativistic calculations: case for a oneelectron Dirac Hamiltonian. 136 ( 24 ) 2012 [Refereed]
Magnetic shielding constants calculated by the infiniteorder DouglasKrollHess method with electronelectron relativistic corrections
Junji Seino, Masahiko Hada
JOURNAL OF CHEMICAL PHYSICS 132 ( 17 ) 2010.05 [Refereed]
Expectation values in twocomponent relativistic theories
Junji Seino, Wataru Uesugi, Masahiko Hada
JOURNAL OF CHEMICAL PHYSICS 132 ( 16 ) 2010.04 [Refereed]
Examination of accuracy of electronelectron Coulomb interactions in twocomponent relativistic methods
Junji Seino, Masahiko Hada
CHEMICAL PHYSICS LETTERS 461 ( 46 ) 327  331 2008.08 [Refereed]
Applicability of the lowestorder twoelectron BreitPauli relativistic correction in manyelectron heavy and superheavy elements
Junji Seino, Masahiko Hada
CHEMICAL PHYSICS LETTERS 442 ( 13 ) 134  139 2007.07 [Refereed]
SAC and SACCI calculations of excitation and circular dichroism spectra of straightchain and cyclic dichalcogens
Junji Seino, Yasushi Honda, Masahiko Hada, Hiroshi Nakatsuji
JOURNAL OF PHYSICAL CHEMISTRY A 110 ( 33 ) 10053  10062 2006.08 [Refereed]
量子化学的記述子を用いた反応予測手法の開発と予測に寄与する記述子の解析
藤波美起登, 清野淳司, 中井浩巳
化学工業 70 31  37 2019.12 [Invited]
Article, review, commentary, editorial, etc. (scientific journal)
相対論的量子化学における理論・計算手法の基礎
清野淳司
フロンティア（理論化学会） 4 3  20 2019.10 [Invited]
Authorship：Lead author, Corresponding author
Article, review, commentary, editorial, etc. (scientific journal)
人工知能を用いた化学反応の予測と反応条件最適化
藤波美起登, 清野淳司, 中井浩巳
マテリアルズ・インフォマティクスによる材料開発と活用集（技術情報協会）、第8章 379  384 2019.01 [Invited]
Article, review, commentary, editorial, etc. (trade magazine, newspaper, online media)
理論化学とインフォマティクスの融合による反応設計
藤波 美起登, 清野 淳司, 中井 浩巳
化学と工業 71 ( 8 ) 2018.08 [Invited]
インフォマティクスとの融合による理論化学研究
清野 淳司, 中井 浩巳
化学工業 69 ( 1 ) 53  58 2018.01 [Invited]
インフォマティクスとの融合による理論化学研究の推進
清野 淳司, 中井 浩巳
PETROTECH 40 353 2017.05 [Invited]
人工知能を用いた化学反応の予測： 新材料開発のスピードアップに向けて
藤波 美起登, 清野 淳司, 中井 浩巳
Material Stage 17 70 2017.02 [Invited]
インフォマティクスによる反応の設計と予測－ コンピュータを用いた化学反応の予言を目指して
藤波 美起登, 清野 淳司, 中井 浩巳
化学 71 68 2016.11 [Invited]
An ab initio study of nuclear volume effects of isotopic heavy atoms : influence of relativistic effects
Nemoto Keisuke, Abe Minori, Seino Junji, Hada Masahiko
Abstracts of Annual Meeting of the Geochemical Society of Japan 60 ( 0 ) 2013
優秀講演賞（学術）
2016.03 日本化学会
Winner： 清野 淳司
吉田賞（論文賞）
2015.05 日本コンピュータ化学会
Winner： 清野 淳司
優秀講演賞
2010.09 分子科学会
Winner： 清野 淳司
優秀ポスター賞
2007.09 日本化学会第1回関東支部大会
Winner： 清野 淳司
精度保証を考慮したオンライン機械学習型軌道非依存密度汎関数理論の開発
日本学術振興会 科学研究費助成事業 基盤研究 (C)
Project Year :
量子化学と情報学との融合による次世代密度汎関数理論と均一系触媒における反応 予測システムの開発
戦略的創造研究推進事業 個人型研究（さきがけ）研究領域「理論・実験・計算 科学とデータ科学が連携・融合した先進的マテリアルズインフォマティクスのための基盤技術の 構築」
Project Year :
清野 淳司
大規模相対論的量子化学計算手法の開発と新元素戦略への応用
科学研究費補助金 特別研究員奨励費
Project Year :
清野 淳司
電子情報のみを記述できる大規模・高精度・汎用的相対論的量子化学理論の開発
科学研究費助成事業(早稲田大学) 科学研究費助成事業(若手研究(B))
Project Year :
清野 淳司
4成分DiracCoulomb方程式と厳密に等価な2成分相対論方程式の構築と重原子 化合物系の分子物性への応用
笹川科学研究助成
Project Year :
清野 淳司
人工知能（AI）技術と電子状態情報を用いた化学反応予測および反応条件最適化
清野 淳司 [Invited]
R&D支援センター講習会（2回目）
Presentation date： 2020.01
相対論的量子化学における理論・計算手法の基礎
清野 淳司 [Invited]
第9回量子化学スクール
Presentation date： 2019.12
OrbitalFree Density Functional Theory Calculation Combined with SemiLocal MachineLearned Kinetic Energy Density Functional
SEINO, Junji [Invited]
The 2nd Global Forum on Advanced Materials and Technologies for Sustainable Development (GFMAT2)
Presentation date： 2019.07
人工知能（AI）技術と電子状態情報を用いた化学反応予測および反応条件最適化
清野 淳司 [Invited]
R&D支援センター講習会
Presentation date： 2019.01
相対論的量子化学における理論・計算手法の基礎
清野 淳司 [Invited]
第8回量子化学スクール
Presentation date： 2018.12
人工知能を用いた化学反応の予測と反応条件の最適化
清野 淳司 [Invited]
技術情報協会・講習会 触媒開発における人工知能、計算科学の活用―新しい触媒の探索、設計の具体的手法－
Presentation date： 2018.08
理論・計算・実験化学とインフォマティクスの融合研究
清野 淳司 [Invited]
分子科学研究所・理論・計算分子科学領域セミナーシリーズ
Presentation date： 2018.06
次世代相対論的量子化学プログラムRAQETの紹介と理論化学研究の情報学との融合
清野 淳司 [Invited]
新化学技術振興協会 先端科学・材料技術部会・コンピュータケミストリ分科会 次世代CCWG講演会
Presentation date： 2018.03
RAQET: LargeScale TwoComponent Relativistic Quantum Chemistry Program Package
SEINO, Junji [Invited]
International Symposium “Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory”
Presentation date： 2017.12
相対論的電子論
清野 淳司 [Invited]
第56回 分子科学若手の会 夏の学校 第五分科会
Presentation date： 2016.08
Largescale relativistic quantumchemical theory
SEINO, Junji [Invited]
原子衝突学会第39回年会（第11回アジア原子分子物理国際シンポジウム (AISAMP11) 合同セッション）
Presentation date： 2014.10
Efficient Relativistic Quantum Theory and Its Analytical Energy Gradient Scheme for Large Molecule
SEINO, Junji [Invited]
XVIIIth International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCPXIII)
Presentation date： 2013.12
Special Laboratory on Chemistry and Biochemistry
Graduate School of Advanced Science and Engineering
2022 full year
Graduate School of Advanced Science and Engineering
2022 fall semester
Graduate School of Advanced Science and Engineering
2022 spring semester
Graduate School of Advanced Science and Engineering
2022 fall semester
Graduate School of Advanced Science and Engineering
2022 spring semester
Master's Thesis (Department of Chemistry and Biochemistry)
Graduate School of Advanced Science and Engineering
2022 full year
Graduate School of Advanced Science and Engineering
2022 fall semester
Graduate School of Advanced Science and Engineering
2022 spring semester
Experiments in Chemistry and Biochemistry
Graduate School of Advanced Science and Engineering
2022 full year
Master's Thesis (Department of Chemistry and Biochemistry)
Graduate School of Advanced Science and Engineering
2022 full year
Graduate School of Advanced Science and Engineering
2022 spring semester
Graduate School of Advanced Science and Engineering
2022 fall semester
Special Seminar Abroad on Chemistry and Biochemistry
Graduate School of Advanced Science and Engineering
2022 full year
Special Seminar on Chemistry and Biochemistry B
Graduate School of Advanced Science and Engineering
2022 fall semester
Special Seminar on Chemistry and Biochemistry A
Graduate School of Advanced Science and Engineering
2022 spring semester
Science and Engineering Laboratory 1B III
School of Fundamental Science and Engineering
2022 fall semester
Science and Engineering Laboratory 1B III
School of Creative Science and Engineering
2022 fall semester
Science and Engineering Laboratory 1B III
School of Advanced Science and Engineering
2022 fall semester
Japan Society of Theoretical Chemistry secretary
Japan Society of Theoretical Chemistry Committee member
第19回理論化学討論会 実行委員
ISTCPVII 組織委員会事務局