Shishkin Maxim ＳｈｉｓｈｋｉｎＭａｘｉｍ

Researcher Number	20793011
Affiliation (Current)	2025: 東京科学大学, 総合研究院, 特任助教
Affiliation (based on the past Project Information) *help	2021 – 2023: 東京工業大学, 科学技術創成研究院, 特任助教 2018 – 2020: 京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特定研究員
Review Section/Research Field	Principal Investigator Basic Section 32010:Fundamental physical chemistry-related
Keywords	Principal Investigator opposite spins / redox potentials / DFT+U / materials design / doping effect / formation energies / Atomic forces / Formation energies / magnetic moments / Double counting … More / Redox potentials / Hubbard corrections / cathode / battery Less

Research Projects
(2 results)
Research Products
(12 results)

Extended DFT+U method: application to analysis of complex doping effects, methodological developments and materials design.Principal Investigator
- Principal Investigator
  
  Shishkin Maxim
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Tokyo Institute of Technology
Testing and enhancement of computational DFT+U method with magnetic exchange correctionPrincipal Investigator
- Principal Investigator
  
  Shishkin Maxim
- Project Period (FY)
  2018 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Tokyo Institute of Technology
  Kyoto University

All 2022 2021 2019 2018

All Journal Article Presentation

[Journal Article] Layered Pt-Co alloys: Bulk, surface and nanoparticle analysis, based on DFT2022
- Author(s)
  Maxim Shishkin* and Takeo Yamaguchi
- Journal Title
  
  Surface Science
  
  Volume: main author Pages: 122082-122082
- DOI
  10.1016/j.susc.2022.122082
- Data Source
  KAKENHI-PROJECT-22K05019
[Journal Article] Redox, Magnetic, and Structural Properties of α-NaMnO2 Cathode Material Analyzed by Fitting-Free DFT+U Calculations, Parameterized by the Linear Response Approach2021
- Author(s)
  Shishkin Maxim、Sato Hirofumi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 125 Issue: 2 Pages: 1531-1543
- DOI
  10.1021/acs.jpcc.0c09344
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K05031
[Journal Article] Phase evolution of electrochemically potassium intercalated graphite2021
- Author(s)
  Hiroo Onuma, Kei Kubota, Shotaro Muratsubaki, Wataru Ota, Maxim Shishkin, Hirofumi Sato, Koichi Yamashita, Satoshi Yasuno, Shinichi Komaba
- Journal Title
  
  Journal of Materials Chemistry A
  
  Volume: 9 Issue: 18 Pages: 11187-11200
- DOI
  10.1039/d0ta12607a
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K05031, KAKENHI-PROJECT-23K20280
[Journal Article] Evaluation of redox potentials of cathode materials of alkali-ion batteries using extended DFT+U+U↑↓ method: The role of interactions between the electrons with opposite spins2021
- Author(s)
  Maxim Shishkin* and Hirofumi Sato
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: main author Issue: 11
- DOI
  10.1063/5.0039594
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K05031
[Journal Article] DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments2019
- Author(s)
  Shishkin M.、Sato H.
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 151 Issue: 2 Pages: 024102-024102
- DOI
  10.1063/1.5090445
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K05031
[Presentation] Accurate and fitting-free calculations of redox properties of cathode materials for alkaline-ion batteries2022
- Author(s)
  Maxim Shishkin
- Organizer
  vebleo seminar
- Invited
- Data Source
  KAKENHI-PROJECT-22K05019
[Presentation] Accurate and fitting-free calculation of a voltage profile using DFT+U calculations: the case of alpha-NaMnO22021
- Author(s)
  Maxim Shishkin
- Organizer
  THE 62ND BATTERY SYMPOSIUM IN JAPAN
- Data Source
  KAKENHI-PROJECT-18K05031
[Presentation] Computational study of redox process and formation of defects in NaMnO2 cathode materials of Na-ion batteries2019
- Author(s)
  M. Shishkin, H. Sato
- Organizer
  MRM2019
- Data Source
  KAKENHI-PROJECT-18K05031
[Presentation] DFT+U method: parameterization, extensions and applications2019
- Author(s)
  M. Shishkin
- Organizer
  IMS workshop
- Data Source
  KAKENHI-PROJECT-18K05031
[Presentation] DFT+U in Dudarev’s approximation with corrected interactions between the electrons with opposite spins.2019
- Author(s)
  M. Shishkin
- Organizer
  Correlated Electron Physics beyond the Hubbard Model
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K05031
[Presentation] Analysis of redox and magnetic properties of transition metal compounds using DFT+U with intratomic magnetic exchange method2018
- Author(s)
  M. Shishkin
- Organizer
  NGSCES2018
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K05031
[Presentation] Selective stabilization of NaMnO2 polymorphs by dopants: insights from theoretical study.2018
- Author(s)
  M. Shishkin, H. Sato
- Organizer
  International Conference on Sodium Batteries
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K05031

Shishkin Maxim Ｓｈｉｓｈｋｉｎ Ｍａｘｉｍ

Research Projects

Research Products

Extended DFT+U method: application to analysis of complex doping effects, methodological developments and materials design.Principal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

Testing and enhancement of computational DFT+U method with magnetic exchange correctionPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Review Section

Research Institution

[Journal Article] Layered Pt-Co alloys: Bulk, surface and nanoparticle analysis, based on DFT2022

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Redox, Magnetic, and Structural Properties of α-NaMnO2 Cathode Material Analyzed by Fitting-Free DFT+U Calculations, Parameterized by the Linear Response Approach2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Phase evolution of electrochemically potassium intercalated graphite2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Evaluation of redox potentials of cathode materials of alkali-ion batteries using extended DFT+U+U↑↓ method: The role of interactions between the electrons with opposite spins2021

Author(s)

Journal Title

DOI

Data Source

[Journal Article] DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments2019

Author(s)

Journal Title

DOI

Data Source

[Presentation] Accurate and fitting-free calculations of redox properties of cathode materials for alkaline-ion batteries2022

Author(s)

Organizer

Data Source

[Presentation] Accurate and fitting-free calculation of a voltage profile using DFT+U calculations: the case of alpha-NaMnO22021

Author(s)

Organizer

Data Source

[Presentation] Computational study of redox process and formation of defects in NaMnO2 cathode materials of Na-ion batteries2019

Author(s)

Organizer

Data Source

[Presentation] DFT+U method: parameterization, extensions and applications2019

Author(s)

Organizer

Data Source

[Presentation] DFT+U in Dudarev’s approximation with corrected interactions between the electrons with opposite spins.2019

Author(s)

Organizer

Data Source

[Presentation] Analysis of redox and magnetic properties of transition metal compounds using DFT+U with intratomic magnetic exchange method2018

Author(s)

Organizer

Data Source

[Presentation] Selective stabilization of NaMnO2 polymorphs by dopants: insights from theoretical study.2018

Author(s)

Organizer

Data Source

Shishkin Maxim ＳｈｉｓｈｋｉｎＭａｘｉｍ