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Nishimoto, Yoshio
Graduate School of Science, Division of Chemistry Assistant Professor
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Last Updated :2025/07/02
Basic Information
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Last Updated :2025/07/02
Research
Research Topics, Overview of the research
Research Topics
Development of Large-Scale Quantum Chemical Methods and Analytic Energy DerivativesOverview of the research
I'm trying to develop quantum chemical methods which are applicable to large systems using density-functional tight-binding and/or fragment molecular orbital methods. In addition, by developing analytic derivatives of the energy, I'm making it possible to perform geometry optimizations and calculate properties such as vibrational frequencies.
Research Areas
Papers
- Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum ModelYoshio NishimotoJournal of Chemical Theory and Computation, 28 Jan. 2025
- Developments of Analytic Derivative Theory for Accurate Quantum Chemical MethodsYoshio NishimotoMolecular Science, 2024
- The OpenMolcas Web: A Community-Driven Approach to Advancing Computational ChemistryGiovanni Li Manni; Ignacio Fdez. Galván; Ali Alavi; Flavia Aleotti; Francesco Aquilante; Jochen Autschbach; Davide Avagliano; Alberto Baiardi; Jie Bao; Stefano Battaglia; Letitia Birnoschi; Alejandro Blanco-Gonzalez; Sergey I. Bokarev; Ria Broer; Roberto Cacciari; Paul Calio; Rebecca K Carlson; Rafael Carvalho Couto; L. Cerdán; Liviu Chibotaru; Nicholas F. Chilton; Jonathan Church; irene conti; Sonia Coriani; Juliana Cuéllar-Zuquin; Razan E. Daoud; Nike Dattani; piero decleva; Coen de Graaf; Mickaël Delcey; Luca De Vico; Werner Dobrautz; Sijia Dong; Rulin Feng; Nicolas Ferré; Michael Filatov(Gulak); Laura Gagliardi; MARCO GARAVELLI; Leticia Gonzalez; Yafu Guan; Meiyuan Guo; Matthew R. Hennefarth; Matthew R Hermes; Chad E. Hoyer; Miquel Huix-Rotllant; Vishal Kumar JAISWAL; Andy Kaiser; Danil S. Kaliakin; Marjan Khamesian; Daniel King; Vladislav KochetovJournal of Chemical Theory and Computation, 24 Oct. 2023
- Analytic first-order derivatives of CASPT2 with IPEA shiftYoshio NishimotoThe Journal of Chemical Physics, 07 May 2023
- Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 MethodsYoshio Nishimoto; Stefano Battaglia; Roland LindhJournal of Chemical Theory and Computation, 12 Jul. 2022
- Analytic gradients for restricted active space second-order perturbation theory (RASPT2)Yoshio NishimotoThe Journal of Chemical Physics, 21 May 2021
- The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditionsYoshio Nishimoto; Dmitri G. FedorovThe Journal of Chemical Physics, 21 Mar. 2021
- The FMO-DFTB MethodYoshio Nishimoto; Stephan IrleRecent Advances of the Fragment Molecular Orbital Method, 05 Jan. 2021
- Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescenceBo Zhi; Xiaoxiao Yao; Meng Wu; Arielle Mensch; Yi Cui; Jiahua Deng; Juan J. Duchimaza-Heredia; Kasidet Jing Trerayapiwa; Thomas Niehaus; Yoshio Nishimoto; Benjamin P. Frank; Yongqian Zhang; Riley E. Lewis; Elaine A. Kappel; Robert J. Hamers; d Howar; D. Fairbrother; Galya Orr; Catherine J. Murphy; Qiang Cui; Christy L. HaynesChemical Science, 22 Dec. 2020
- Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methodsYoshio NishimotoChemical Physics Letters, Apr. 2020
- Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)Yoshio NishimotoThe Journal of Chemical Physics, 21 Sep. 2019
- Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum ModelYoshio NishimotoThe Journal of Physical Chemistry A, 05 Jul. 2019
- The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-BindingVan Quan Vuong; Yoshio Nishimoto; Dmitri G. Fedorov; Bobby G. Sumpter; Thomas A. Niehaus; Stephan IrleJournal of Chemical Theory and Computation, 14 May 2019, Peer-reviewed
- Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-bindingYoshio Nishimoto; Dmitri G. FedorovThe Journal of Chemical Physics, 14 Feb. 2018, Peer-reviewed
- Multiscale Simulations on Charge Transport in Covalent Organic Frameworks Including Dynamics of Transfer Integrals from the FMO-DFTB/LCMO ApproachHirotaka Kitoh-Nishioka; Kai Welke; Yoshio Nishimoto; Dmitri G. Fedorov; Stephan IrleThe Journal of Physical Chemistry C, 24 Aug. 2017, Peer-reviewed
- Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling ReactionYoshio Nishimoto; Hiroki Kondo; Kazuya Yamaguchi; Daisuke Yokogawa; Junichiro Yamaguchi; Kenichiro Itami; Stephan IrleThe Journal of Organic Chemistry, 05 May 2017, Peer-reviewed
- Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systemsYoshio NishimotoThe Journal of Chemical Physics, 28 Feb. 2017, Peer-reviewed
- Three-body expansion of the fragment molecular orbital method combined with density-functional tight-bindingYoshio Nishimoto; Dmitri G. FedorovJournal of Computational Chemistry, Jan. 2017, Peer-reviewed
- Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structureYoshio Nishimoto; Stephan IrleChemical Physics Letters, Jan. 2017, Peer-reviewed
- Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital methodHiroya Nakata; Yoshio Nishimoto; Dmitri G. FedorovThe Journal of Chemical Physics, Jul. 2016, Peer-reviewed
- DFTB/PCM Applied to Ground and Excited State Potential Energy SurfacesYoshio NishimotoThe Journal of Physical Chemistry A, 11 Feb. 2016, Peer-reviewed
- The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum modelYoshio Nishimoto; Dmitri G. FedorovPhys. Chem. Chem. Phys., 2016, Peer-reviewed
- Time-dependent density-functional tight-binding method with the third-order expansion of electron densityYoshio NishimotoThe Journal of Chemical Physics, 07 Sep. 2015, Peer-reviewed
- Third-order density-functional tight-binding combined with the fragment molecular orbital methodYoshio Nishimoto; Dmitri G. Fedorov; Stephan IrleChemical Physics Letters, Sep. 2015, Peer-reviewed
- Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodYoshio Nishimoto; Hiroya Nakata; Dmitri G. Fedorov; Stephan IrleThe Journal of Physical Chemistry Letters, 2015, Peer-reviewed
- Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodYoshio Nishimoto; Dmitri G. Fedorov; Stephan IrleJournal of Chemical Theory and Computation, 11 Nov. 2014, Peer-reviewed
- Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn-12 cluster upon super-reductionYoshio Nishimoto; Hirofumi Yoshikawa; Kunio Awaga; Marcus Lundberg; Stephan IrlePHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, Jun. 2014, Peer-reviewed
- Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular CapacitorsYoshio Nishimoto; Daisuke Yokogawa; Hirofumi Yoshikawa; Kunio Awaga; Stephan IrleJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Jun. 2014, Peer-reviewed
- Back Cover: Theoretical investigation of molecular and electronic structure changes of the molecular magnet Mn12cluster upon super-reduction (Phys. Status Solidi RRL 6/2014)Yoshio Nishimoto; Hirofumi Yoshikawa; Kunio Awaga; Marcus Lundberg; Stephan Irlephysica status solidi (RRL) - Rapid Research Letters, Jun. 2014, Peer-reviewed
- Growth of carbon nanotubes via twisted graphene nanoribbonsHong En Lim; Yasumitsu Miyata; Ryo Kitaura; Yoshifumi Nishimura; Yoshio Nishimoto; Stephan Irle; Jamie H. Warner; Hiromichi Kataura; Hisanori ShinoharaNATURE COMMUNICATIONS, Oct. 2013, Peer-reviewed
- Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systemsMarcus Lundberg; Yoshio Nishimoto; Stephan IrleINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Mar. 2012, Peer-reviewed
- In Operand X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron SpongesHeng Wang; Shun Hamanaka; Yoshio Nishimoto; Stephan Irle; Toshihiko Yokoyama; Hirofumi Yoshikawa; Kunio AwagaJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Mar. 2012, Peer-reviewed
- Molecular and electronic structures of endohedral fullerenes, Sc2C2@C-3v-C-82 and Sc-2@C-3v-C-82: Benchmark for SCC-DFTB and proposal of new inner cluster structuresYoshio Nishimoto; Zhi Wang; Keiji Morokuma; Stephan IrlePHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Feb. 2012, Peer-reviewed
- Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD SimulationsStephan Irle; Alister J. Page; Biswajit Saha; Ying Wang; K. R; S. Chandrakumar; Yoshio Nishimoto; Hu-Jun Qian; Keiji MorokumaPractical Aspects of Computational Chemistry II, 2012, Peer-reviewed
- Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics SimulationsYing Wang; Alister J. Page; Yoshio Nishimoto; Hu-Jun Qian; Keiji Morokuma; Stephan IrleJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Nov. 2011, Peer-reviewed
External funds: Kakenhi
- Conical Intersection Search Using a Multireference Perturbation TheoryGrant-in-Aid for Early-Career ScientistsBasic Section 32010:Fundamental physical chemistry-relatedKyoto University西本 佳央From 01 Apr. 2020, To 31 Mar. 2025, Granted解析的エネルギー微分;計算化学;量子化学
- Development and applications of quantum-chemical methods to treat large cells for periodic materialsGrant-in-Aid for Scientific Research (B)Basic Section 32010:Fundamental physical chemistry-relatedNational Institute of Advanced Industrial Science and TechnologyDmitri FedorovFrom 01 Apr. 2019, To 31 Mar. 2022, Project Closed電子状態
- Development of Higher-Order Analytic Derivatives and Applications to Large SystemsGrant-in-Aid for Young Scientists (B)Kyoto UniversityYoshio NishimotoFrom 01 Apr. 2017, To 31 Mar. 2020, Project Closed計算化学;量子化学;解析的微分
- Large scale quantum-mechanical method development for amorphous materials and chemical reactions in soluionGrant-in-Aid for Scientific Research (C)National Institute of Advanced Industrial Science and TechnologyDmitri FedorovFrom 01 Apr. 2016, To 31 Mar. 2019, Project Closed電子状態;大規模計算;量子化学計算;理論開発
- Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its ApplicationsGrant-in-Aid for Research Activity Start-upKyoto UniversityYoshio NishimotoFrom 28 Aug. 2015, To 31 Mar. 2017, Project Closed計算化学;量子化学;分子動力学シミュレーション
- ラジカル生成過程の観測と追跡を可能とする高精度電子状態理論の開発Grant-in-Aid for Transformative Research Areas (A)Transformative Research Areas, Section (II)The University of Tokyo横川 大輔From 01 Apr. 2023, To 31 Mar. 2028, Granted開殻系量子化学計算;ラジカル発生過程;分光学的アプローチ;量子化学計算
- Developing highly accurate quantum chemical methods for more realistic systemsGrant-in-Aid for Scientific Research (C)Basic Section 32010:Fundamental physical chemistry-relatedKyoto University西本 佳央From 01 Apr. 2024, To 31 Mar. 2027, Granted量子化学計算
list
Last Updated :2025/07/02
Education
Teaching subject(s)
- From 01 Apr. 2025, To 31 Mar. 2026Fundamental Chemical ExperimentsN308, Fall, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2025, To 31 Mar. 2026ILAS SeminarZ001, Spring, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2025, To 31 Mar. 2026Advanced Theoretical Chemistry IID7147, Fall, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Advanced Theoretical Chemistry IIC7146, Spring, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Advanced Theoretical Chemistry IIB7145, Fall, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Seminar on Theoretical Chemistry IIB7041, Fall, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Seminar on Theoretical Chemistry IIA7040, Spring, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Advanced Theoretical Chemistry IIA7144, Spring, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Seminar on Theoretical Chemistry IID7043, Fall, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Seminar on Theoretical Chemistry IIC7042, Spring, Graduate School of Science, 1
- From 01 Apr. 2025, To 31 Mar. 2026Special study course II (Chemistry) 45631, Year-long, Faculty of Science, 12
- From 01 Apr. 2025, To 31 Mar. 2026Exercises in Physical Chemistry B3643, Spring, Faculty of Science, 2
- From 01 Apr. 2025, To 31 Mar. 2026Chemical Mathematics3617, Spring, Faculty of Science, 2
- From 01 Apr. 2024, To 31 Mar. 2025ILAS SeminarZ001, Spring, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2024, To 31 Mar. 2025Practice of Basic Informatics (Faculty of Science)T003, Fall, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2024, To 31 Mar. 2025Seminar on Theoretical Chemistry IIB7041, Fall, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Seminar on Theoretical Chemistry IIA7040, Spring, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Advanced Theoretical Chemistry IIA7144, Spring, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Seminar on Theoretical Chemistry IID7043, Fall, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Seminar on Theoretical Chemistry IIC7042, Spring, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Advanced Theoretical Chemistry IIB7145, Fall, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Advanced Theoretical Chemistry IID7147, Fall, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Advanced Theoretical Chemistry IIC7146, Spring, Graduate School of Science, 1
- From 01 Apr. 2024, To 31 Mar. 2025Special study course II (Chemistry) 45631, Year-long, Faculty of Science, 12
- From 01 Apr. 2024, To 31 Mar. 2025Exercises in Physical Chemistry B3643, Spring, Faculty of Science, 2
- From 01 Apr. 2024, To 31 Mar. 2025Chemical Mathematics3617, Spring, Faculty of Science, 2
- From 01 Apr. 2023, To 31 Mar. 2024ILAS SeminarZ001, Spring, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2023, To 31 Mar. 2024Seminar on Theoretical Chemistry IIB7041, Fall, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Seminar on Theoretical Chemistry IIA7040, Spring, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Advanced Theoretical Chemistry IIA7144, Spring, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Seminar on Theoretical Chemistry IID7043, Fall, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Seminar on Theoretical Chemistry IIC7042, Spring, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Advanced Theoretical Chemistry IIB7145, Fall, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Advanced Theoretical Chemistry IID7147, Fall, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Advanced Theoretical Chemistry IIC7146, Spring, Graduate School of Science, 1
- From 01 Apr. 2023, To 31 Mar. 2024Special study course II (Chemistry) 45631, Year-long, Faculty of Science, 12
- From 01 Apr. 2023, To 31 Mar. 2024Exercises in Physical Chemistry B3643, Spring, Faculty of Science, 2
- From 01 Apr. 2023, To 31 Mar. 2024Chemical Mathematics3617, Spring, Faculty of Science, 2
- From 01 Apr. 2022, To 31 Mar. 2023Advanced Theoretical Chemistry IIA7144, Spring, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Seminar on Theoretical Chemistry IID7043, Fall, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Seminar on Theoretical Chemistry IIB7041, Fall, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Fundamental Chemical ExperimentsN308, Fall, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2022, To 31 Mar. 2023Seminar on Theoretical Chemistry IIC7042, Spring, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Advanced Theoretical Chemistry IIC7146, Spring, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023ILAS SeminarZ001, Spring, Institute for Liberal Arts and Sciences, 2
- From 01 Apr. 2022, To 31 Mar. 2023Advanced Theoretical Chemistry IIB7145, Fall, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Seminar on Theoretical Chemistry IIA7040, Spring, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Special study course II (Chemistry) 45631, Year-long, Faculty of Science, 12
- From 01 Apr. 2022, To 31 Mar. 2023Advanced Theoretical Chemistry IID7147, Fall, Graduate School of Science, 1
- From 01 Apr. 2022, To 31 Mar. 2023Exercises in Physical Chemistry B3643, Spring, Faculty of Science, 2
- From Apr. 2020, To Mar. 2021ILAS Seminar :Introduction to theoretical chemistrySpring, 全学共通科目
- From Apr. 2020, To Mar. 2021Special study course II (Chemistry) 4Year-long, 理学部
- From Apr. 2020, To Mar. 2021Exercises in Chemistry BSpring, 理学部
- From Apr. 2020, To Mar. 2021Seminar on Theoretical Chemistry IIASpring, 理学研究科
- From Apr. 2020, To Mar. 2021Seminar on Theoretical Chemistry IIBFall, 理学研究科
- From Apr. 2020, To Mar. 2021Seminar on Theoretical Chemistry IICSpring, 理学研究科
- From Apr. 2020, To Mar. 2021Seminar on Theoretical Chemistry IIDFall, 理学研究科
- From Apr. 2020, To Mar. 2021Advanced Theoretical Chemistry IIASpring, 理学研究科
- From Apr. 2020, To Mar. 2021Advanced Theoretical Chemistry IIBFall, 理学研究科
- From Apr. 2020, To Mar. 2021Advanced Theoretical Chemistry IICSpring, 理学研究科
- From Apr. 2020, To Mar. 2021Advanced Theoretical Chemistry IIDFall, 理学研究科
- From Apr. 2021, To Mar. 2022ILAS Seminar :Introduction to theoretical chemistrySpring, 全学共通科目
- From Apr. 2021, To Mar. 2022Special study course II (Chemistry) 4Year-long, 理学部
- From Apr. 2021, To Mar. 2022Practice of Basic Informatics (Faculty of Science)Fall, 全学共通科目
- From Apr. 2021, To Mar. 2022Exercises in Chemistry BSpring, 理学部
- From Apr. 2021, To Mar. 2022Seminar on Theoretical Chemistry IIASpring, 理学研究科
- From Apr. 2021, To Mar. 2022Seminar on Theoretical Chemistry IIBFall, 理学研究科
- From Apr. 2021, To Mar. 2022Seminar on Theoretical Chemistry IICSpring, 理学研究科
- From Apr. 2021, To Mar. 2022Seminar on Theoretical Chemistry IIDFall, 理学研究科
- From Apr. 2021, To Mar. 2022Advanced Theoretical Chemistry IIASpring, 理学研究科
- From Apr. 2021, To Mar. 2022Advanced Theoretical Chemistry IIBFall, 理学研究科
- From Apr. 2021, To Mar. 2022Advanced Theoretical Chemistry IICSpring, 理学研究科
- From Apr. 2021, To Mar. 2022Advanced Theoretical Chemistry IIDFall, 理学研究科
