Nishimoto, Yoshio(Graduate School of Science, Division of Chemistry) | Activity Database on Education and Research, Kyoto University

Nishimoto, Yoshio

Graduate School of Science, Division of Chemistry Assistant Professor

Last Updated :2024/09/26

Basic Information

Faculty

理学部

Academic Degree

Master of Science(Nagoya University)

Doctor of Science(Nagoya University)

Language of Instruction

English

ID,URL

ORCID ID
0000-0001-5581-4712
J-Global ID
201701000889855690

researchmap URL

https://researchmap.jp/7000018779

Last Updated :2024/09/26

Research

Research Topics, Overview of the research

Research Topics
Development of Large-Scale Quantum Chemical Methods and Analytic Energy Derivatives
Overview 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

Nanotechnology/Materials, Basic physical chemistry

Papers

Analytic first-order derivatives of CASPT2 with IPEA shift
Yoshio Nishimoto
The Journal of Chemical Physics, 07 May 2023
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Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods
Yoshio Nishimoto; Stefano Battaglia; Roland Lindh
Journal of Chemical Theory and Computation, 12 Jul. 2022
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Analytic gradients for restricted active space second-order perturbation theory (RASPT2)
Yoshio Nishimoto
The Journal of Chemical Physics, 21 May 2021
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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions
Yoshio Nishimoto; Dmitri G. Fedorov
The Journal of Chemical Physics, 21 Mar. 2021
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Locating conical intersections using the quasidegenerate partially and strongly contracted NEVPT2 methods
Yoshio Nishimoto
Chemical Physics Letters, Apr. 2020

Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)
Yoshio Nishimoto
The Journal of Chemical Physics, 21 Sep. 2019

Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model
Yoshio Nishimoto
The Journal of Physical Chemistry A, 05 Jul. 2019
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The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
Van Quan Vuong; Yoshio Nishimoto; Dmitri G. Fedorov; Bobby G. Sumpter; Thomas A. Niehaus; Stephan Irle
Journal 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-binding
Yoshio Nishimoto; Dmitri G. Fedorov
The 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 Approach
Hirotaka Kitoh-Nishioka; Kai Welke; Yoshio Nishimoto; Dmitri G. Fedorov; Stephan Irle
The Journal of Physical Chemistry C, 24 Aug. 2017, Peer-reviewed

Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C–H Coupling Reaction
Yoshio Nishimoto; Hiroki Kondo; Kazuya Yamaguchi; Daisuke Yokogawa; Junichiro Yamaguchi; Kenichiro Itami; Stephan Irle
The Journal of Organic Chemistry, 05 May 2017, Peer-reviewed

Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems
Yoshio Nishimoto
The Journal of Chemical Physics, 28 Feb. 2017, Peer-reviewed

Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding
Yoshio Nishimoto; Dmitri G. Fedorov
Journal of Computational Chemistry, Jan. 2017, Peer-reviewed

Quantum chemical prediction of vibrational spectra of large molecular systems with radical or metallic electronic structure
Yoshio Nishimoto; Stephan Irle
Chemical Physics Letters, Jan. 2017, Peer-reviewed

Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method
Hiroya Nakata; Yoshio Nishimoto; Dmitri G. Fedorov
The Journal of Chemical Physics, Jul. 2016, Peer-reviewed

DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces
Yoshio Nishimoto
The 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 model
Yoshio Nishimoto; Dmitri G. Fedorov
Phys. Chem. Chem. Phys., 2016, Peer-reviewed

Time-dependent density-functional tight-binding method with the third-order expansion of electron density
Yoshio Nishimoto
The Journal of Chemical Physics, 07 Sep. 2015, Peer-reviewed
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Third-order density-functional tight-binding combined with the fragment molecular orbital method
Yoshio Nishimoto; Dmitri G. Fedorov; Stephan Irle
Chemical Physics Letters, Sep. 2015, Peer-reviewed
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Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Yoshio Nishimoto; Hiroya Nakata; Dmitri G. Fedorov; Stephan Irle
The Journal of Physical Chemistry Letters, 2015, Peer-reviewed

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Yoshio Nishimoto; Dmitri G. Fedorov; Stephan Irle
Journal 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-reduction
Yoshio Nishimoto; Hirofumi Yoshikawa; Kunio Awaga; Marcus Lundberg; Stephan Irle
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, Jun. 2014, Peer-reviewed

Super-Reduced Polyoxometalates: Excellent Molecular Cluster Battery Components and Semipermeable Molecular Capacitors
Yoshio Nishimoto; Daisuke Yokogawa; Hirofumi Yoshikawa; Kunio Awaga; Stephan Irle
JOURNAL 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 Irle
physica status solidi (RRL) - Rapid Research Letters, Jun. 2014, Peer-reviewed

Growth of carbon nanotubes via twisted graphene nanoribbons
Hong En Lim; Yasumitsu Miyata; Ryo Kitaura; Yoshifumi Nishimura; Yoshio Nishimoto; Stephan Irle; Jamie H. Warner; Hiromichi Kataura; Hisanori Shinohara
NATURE COMMUNICATIONS, Oct. 2013, Peer-reviewed

Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems
Marcus Lundberg; Yoshio Nishimoto; Stephan Irle
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Mar. 2012, Peer-reviewed

In Operand X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges
Heng Wang; Shun Hamanaka; Yoshio Nishimoto; Stephan Irle; Toshihiko Yokoyama; Hirofumi Yoshikawa; Kunio Awaga
JOURNAL 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 structures
Yoshio Nishimoto; Zhi Wang; Keiji Morokuma; Stephan Irle
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Feb. 2012, Peer-reviewed

Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations
Stephan Irle; Alister J. Page; Biswajit Saha; Ying Wang; K. R; S. Chandrakumar; Yoshio Nishimoto; Hu-Jun Qian; Keiji Morokuma
Practical 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 Simulations
Ying Wang; Alister J. Page; Yoshio Nishimoto; Hu-Jun Qian; Keiji Morokuma; Stephan Irle
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Nov. 2011, Peer-reviewed

External funds: Kakenhi

Conical Intersection Search Using a Multireference Perturbation Theory
Grant-in-Aid for Early-Career Scientists
Basic Section 32010:Fundamental physical chemistry-related
Kyoto University
西本佳央
From 01 Apr. 2020, To 31 Mar. 2024, Granted
解析的エネルギー微分;計算化学;量子化学
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20K15230/

Development and applications of quantum-chemical methods to treat large cells for periodic materials
Grant-in-Aid for Scientific Research (B)
Basic Section 32010:Fundamental physical chemistry-related
National Institute of Advanced Industrial Science and Technology
Dmitri Fedorov
From 01 Apr. 2019, To 31 Mar. 2022, Project Closed
電子状態
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19H02682/

Development of Higher-Order Analytic Derivatives and Applications to Large Systems
Grant-in-Aid for Young Scientists (B)
Kyoto University
Yoshio Nishimoto
From 01 Apr. 2017, To 31 Mar. 2020, Project Closed
計算化学;量子化学;解析的微分
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-17K14436/

Large scale quantum-mechanical method development for amorphous materials and chemical reactions in soluion
Grant-in-Aid for Scientific Research (C)
National Institute of Advanced Industrial Science and Technology
Dmitri Fedorov
From 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
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-16K05677/

Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its Applications
Grant-in-Aid for Research Activity Start-up
Kyoto University
Yoshio Nishimoto
From 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
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15H06316/

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
https://kaken.nii.ac.jp/grant/KAKENHI-PLANNED-23H04911/

Developing highly accurate quantum chemical methods for more realistic systems
Grant-in-Aid for Scientific Research (C)
Basic Section 32010:Fundamental physical chemistry-related
Kyoto University
西本佳央
From 01 Apr. 2024, To 31 Mar. 2027, Granted
量子化学計算
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-24K08352/

Last Updated :2024/09/26

Education

Teaching subject(s)

From 01 Apr. 2024, To 31 Mar. 2025
ILAS Seminar
Z001, Spring, Institute for Liberal Arts and Sciences, 2

From 01 Apr. 2024, To 31 Mar. 2025
Practice of Basic Informatics (Faculty of Science)
T003, Fall, Institute for Liberal Arts and Sciences, 2

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
Special study course II (Chemistry) 4
5631, Year-long, Faculty of Science, 12

From 01 Apr. 2024, To 31 Mar. 2025
Exercises in Physical Chemistry B
3643, Spring, Faculty of Science, 2

From 01 Apr. 2024, To 31 Mar. 2025
Chemical Mathematics
3617, Spring, Faculty of Science, 2

From 01 Apr. 2023, To 31 Mar. 2024
ILAS Seminar
Z001, Spring, Institute for Liberal Arts and Sciences, 2

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
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
Seminar on Theoretical Chemistry IIC
7042, Spring, Graduate School of Science, 1

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 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
Special study course II (Chemistry) 4
5631, Year-long, Faculty of Science, 12

From 01 Apr. 2023, To 31 Mar. 2024
Exercises in Physical Chemistry B
3643, Spring, Faculty of Science, 2

From 01 Apr. 2023, To 31 Mar. 2024
Chemical Mathematics
3617, Spring, Faculty of Science, 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 IID
7043, Fall, 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
Fundamental Chemical Experiments
N308, Fall, Institute for Liberal Arts and Sciences, 2

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
Advanced Theoretical Chemistry IIC
7146, Spring, Graduate School of Science, 1

From 01 Apr. 2022, To 31 Mar. 2023
ILAS Seminar
Z001, 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 IIA
7040, Spring, Graduate School of Science, 1

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 01 Apr. 2022, To 31 Mar. 2023
Exercises in Physical Chemistry B
3643, Spring, Faculty of Science, 2

From Apr. 2020, To Mar. 2021
ILAS Seminar :Introduction to theoretical chemistry
Spring, 全学共通科目

From Apr. 2020, To Mar. 2021
Special study course II (Chemistry) 4
Year-long, 理学部

From Apr. 2020, To Mar. 2021
Exercises in Chemistry B
Spring, 理学部

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. 2021, To Mar. 2022
ILAS Seminar :Introduction to theoretical chemistry
Spring, 全学共通科目

From Apr. 2021, To Mar. 2022
Special study course II (Chemistry) 4
Year-long, 理学部

From Apr. 2021, To Mar. 2022
Practice of Basic Informatics (Faculty of Science)
Fall, 全学共通科目

From Apr. 2021, To Mar. 2022
Exercises in Chemistry B
Spring, 理学部

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

Part-time lecturer

From 20 Sep. 2024, To 31 Mar. 2025
関西学院大学

From 20 Sep. 2023, To 31 Mar. 2024
関西学院大学

From 20 Sep. 2022, To 31 Mar. 2023
関西学院大学

Last Updated :2024/09/26

Administration

Faculty management (title, position)

From 01 Apr. 2024, To 31 Mar. 2025
理学研究科SACRA国際戦略部門委員会委員

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Nishimoto, Yoshio

Basic Information

Faculty

Academic Degree

Language of Instruction

ID,URL

ORCID ID

J-Global ID

researchmap URL

Research

Research Topics, Overview of the research

Research Topics

Overview of the research

Research Areas

Papers

External funds: Kakenhi

Education

Teaching subject(s)

Part-time lecturer

Administration

Faculty management (title, position)