Aono Shinji 青野信治

Researcher Number	70750769
Other IDs
Affiliation (based on the past Project Information) *help	2016 – 2018: 京都大学, 福井謙一記念研究センター, 特定研究員 2015: 京都大学, 福井謙一記念研究センター, 研究員
Review Section/Research Field	Principal Investigator Physical chemistry Except Principal Investigator Physical chemistry
Keywords	Principal Investigator 分子物性 / 分子性固体 / QM/MM / 溶媒効果 / 金属サレン錯体 / 混合原子価 / 発光スペクトル / 吸収スペクトル / QM/MM計算 / 遷移金属錯体 … More / 理論化学 / 混合原子価性 / 異性化反応 / 吸収・発光スペクトル / 結晶効果 / 分子結晶 / QM/MM法 … More Except Principal Investigator 結晶効果 / 溶媒効果 / 多核錯体 / 反応性 / ｄ電子 / 電子状態 / 触媒・化学プロセス / 分子性固体 / 超分子化学 / 触媒化学プロセス / 理論計算化学 / 有機金属錯体 / 触媒作用 / 化学結合 / 分子物性 / 構造 / 遷移金属錯体 / 電子状態理論 Less

Theoretical study of transition metal complex in crystal: Improvement of QM/MM approach for molecular crystalPrincipal Investigator
- Principal Investigator
  
  Aono Shinji
- Project Period (FY)
  2017 – 2018
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University
Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study
- Principal Investigator
  
  Sakaki Shigeyoshi
- Project Period (FY)
  2015 – 2017
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyoto University

All 2019 2018 2017 2016

All Journal Article Presentation

[Journal Article] Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach2019
- Author(s)
  Aono Shinji、Seki Tomohiro、Ito Hajime、Sakaki Shigeyoshi
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 123 Issue: 8 Pages: 4773-4794
- DOI
  10.1021/acs.jpcc.8b10602
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-17H05134, KAKENHI-PUBLICLY-17H05344, KAKENHI-PLANNED-17H06370, KAKENHI-PROJECT-16H06034, KAKENHI-PROJECT-17K14437, KAKENHI-PUBLICLY-18H04513
[Journal Article] QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases2018
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 122 Issue: 36 Pages: 20701-20716
- DOI
  10.1021/acs.jpcc.8b04774
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H04513, KAKENHI-PROJECT-17K14437
[Journal Article] Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution2017
- Author(s)
  Aono Shinji、Nakagaki Masayuki、Sakaki Shigeyoshi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 19 Issue: 25 Pages: 16831-16849
- DOI
  10.1039/c7cp02992f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K14437, KAKENHI-PROJECT-15H03770
[Journal Article] 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One2016
- Author(s)
  S. Aono, T. Mori, S. Sakaki
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 12 Issue: 3 Pages: 1189-1206
- DOI
  10.1021/acs.jctc.5b01137
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K17813, KAKENHI-PUBLICLY-15H00940, KAKENHI-PROJECT-15H03770
[Presentation] 自己無撞着点電荷QM/MM法に基づく分子結晶構造の最適化2019
- Author(s)
  青野信治、榊茂好
- Organizer
  第16回京都大学福井謙一記念研究センターシンポジウム
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] 結晶、溶媒中における五配位四角錐型コバルトサレン錯体の混合原子価電子状態と吸収スペクトル2018
- Author(s)
  ○青野信治　中垣雅之　榊茂好
- Organizer
  第１５回京都大学福井謙一記念センターシンポジウム
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] QM/MM study of thermal isomerization of Ru(II) sulfur dioxide complex in crystal; comparison with gas and solution phases2018
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Organizer
  16th International Congress of Quantum Chemistry 2018
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] Development of FMO-QM/MM method for molecular crystal considering self-consistent MM point charge representation2018
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Organizer
  FUKUI 2018 Satellite Symposium
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] 自己無撞着点電荷QM/MM法による分子結晶の構造最適化2018
- Author(s)
  青野信治、榊茂好
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] ７族、１０族金属サレン錯体の一電子酸化体の局在/非局在性電子状態：吸収スペクトルと溶媒効果2017
- Author(s)
  ○青野信治　中垣雅之　榊茂好
- Organizer
  第２０回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] 五配位四角錐型コバルトサレン錯体の局在・非局在性電子状態と吸収スペクトルにおける結晶・溶媒効果2017
- Author(s)
  ○青野信治　中垣雅之　榊茂好
- Organizer
  第１１回分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K14437
[Presentation] Effects of molecular crystal on absorption and emission spectra of gold(I)-isocyanide complex: Theoretical study with QM/MM approach2016
- Author(s)
  Shinji Aono and Shigeyoshi Sakaki
- Organizer
  錯体化学会第66回討論会
- Place of Presentation
  福岡
- Year and Date
  2016-09-10
- Data Source
  KAKENHI-PROJECT-15H03770
[Presentation] QM/MM 法による金(I)-イソシアニド錯体の吸収・発光に対する結晶効果の研究2016
- Author(s)
  青野信冶、榊　茂好
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-15H03770

1. Sakaki Shigeyoshi (20094013)

# of Collaborated Projects: 2 results

# of Collaborated Products: 11 results
2. 中谷直輝 (00723529)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. SEKI Tomohiro

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
4. 森俊文

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Aono Shinji 青野 信治

Research Projects

Research Products

Co-Researchers

Theoretical study of transition metal complex in crystal: Improvement of QM/MM approach for molecular crystalPrincipal Investigator

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

Electronic Structure Control, Geometry, Property, and Reaction of Complex systems Donsisting of Transition Metal Element: Theoretical study

Principal Investigator

Project Period (FY)

Research Category

Research Field

Research Institution

[Journal Article] Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach2019

Author(s)

Journal Title

DOI

Data Source

[Journal Article] QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases2018

Author(s)

Journal Title

DOI

Data Source

[Journal Article] Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution2017

Author(s)

Journal Title

DOI

Data Source

[Journal Article] 3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One2016

Author(s)

Journal Title

DOI

Data Source

[Presentation] 自己無撞着点電荷QM/MM法に基づく分子結晶構造の最適化2019

Author(s)

Organizer

Data Source

[Presentation] 結晶、溶媒中における五配位四角錐型コバルトサレン錯体の混合原子価電子状態と吸収スペクトル2018

Author(s)

Organizer

Data Source

[Presentation] QM/MM study of thermal isomerization of Ru(II) sulfur dioxide complex in crystal; comparison with gas and solution phases2018

Author(s)

Organizer

Data Source

[Presentation] Development of FMO-QM/MM method for molecular crystal considering self-consistent MM point charge representation2018

Author(s)

Organizer

Data Source

[Presentation] 自己無撞着点電荷QM/MM法による分子結晶の構造最適化2018

Author(s)

Organizer

Data Source

[Presentation] ７族、１０族金属サレン錯体の一電子酸化体の局在/非局在性電子状態：吸収スペクトルと溶媒効果2017

Author(s)

Organizer

Data Source

[Presentation] 五配位四角錐型コバルトサレン錯体の局在・非局在性電子状態と吸収スペクトルにおける結晶・溶媒効果2017

Author(s)

Organizer

Data Source

[Presentation] Effects of molecular crystal on absorption and emission spectra of gold(I)-isocyanide complex: Theoretical study with QM/MM approach2016

Author(s)

Organizer

Place of Presentation

Year and Date

Data Source

[Presentation] QM/MM 法による金(I)-イソシアニド錯体の吸収・発光に対する結晶効果の研究2016

Author(s)

Organizer

Place of Presentation

Year and Date

Data Source

Aono Shinji 青野信治