青野信治 (Shinji Aono) - マイポータル - researchmap

基本情報

学位: 理学(京都大学)

J-GLOBAL ID: 201801019766003177
researchmap会員ID: B000330915

研究分野

1

ナノテク・材料 / 基礎物理化学 / 溶液化学、統計力学、錯体化学

論文

14

Delocalization of the Excited State and Emission Spectrum of the Platinum(II) Bipyridine Complex in Crystal: Periodic QM/MM Study

Masayuki Nakagaki, Shinji Aono, Masako Kato, Shigeyoshi Sakaki

JOURNAL OF PHYSICAL CHEMISTRY C 124(19) 10453-10461 2020年5月
Aurophilicity-Mediated Construction of Emissive Porous Molecular Crystals as Versatile Hosts for Liquid and Solid Guests

Tomohiro Seki, Kentaro Ida, Hiroyasu Sato, Shinji Aono, Shigeyoshi Sakaki, Hajime Ito

CHEMISTRY-A EUROPEAN JOURNAL 26(3) 735-744 2020年1月査読有り
Dependence of Absorption and Emission Spectra on Polymorphs of Gold(I) Isocyanide Complexes: Theoretical Study with QM/MM Approach

Shinji Aono, Tomohiro Seki, Hajime Ito, Shigeyoshi Sakaki

JOURNAL OF PHYSICAL CHEMISTRY C 123(8) 4773-4794 2019年2月査読有り
QM/MM Approach to Isomerization of Ruthenium(II) Sulfur Dioxide Complex in Crystal; Comparison with Solution and Gas Phases

Shinji Aono, Shigeyoshi Sakaki

JOURNAL OF PHYSICAL CHEMISTRY C 122(36) 20701-20716 2018年9月査読有り
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 solution

Shinji Aono, Masayuki Nakagaki, Shigeyoshi Sakaki

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19(25) 16831-16849 2017年7月査読有り
3D-RISM-MP2 Approach to Hydration Structure of Pt(II) and Pd(II) Complexes: Unusual H-Ahead Mode vs Usual O-Ahead One

Shinji Aono, Toshifumi Mori, Shigeyoshi Sakaki

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12(3) 1189-1206 2016年3月査読有り
Like-Charge Attraction of Molecular Cations in Water: Subtle Balance between Interionic Interactions and Ionic Solvation Effect

Taichi Inagaki, Shinji Aono, Hiroshi Nakano, Takeshi Yamamoto

JOURNAL OF PHYSICAL CHEMISTRY B 118(20) 5499-5508 2014年5月査読有り
Theoretical Study of One-Electron Oxidized Mn(III)- and Ni(II)-Salen Complexes: Localized vs Delocalized Ground and Excited States in Solution

Shinji Aono, Masayuki Nakagaki, Takuya Kurahashi, Hiroshi Fujii, Shigeyoshi Sakaki

JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10(3) 1062-1073 2014年3月査読有り
A 3D-RISM-SCF method with dual solvent boxes for a highly polarized system: application to 1,6-anhydrosugar formation reaction of phenyl alpha- and beta-D-glucosides under basic conditions

Shinji Aono, Takashi Hosoya, Shigeyoshi Sakaki

PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15(17) 6368-6381 2013年査読有り
Evaluation Procedure of Electrostatic Potential in 3D-RISM-SCF Method and Its Application to Hydrolyses of Cis- and Transplatin Complexes

Shinji Aono, Shigeyoshi Sakaki

JOURNAL OF PHYSICAL CHEMISTRY B 116(43) 13045-13062 2012年11月査読有り
Proposal of new QM/MM approach for geometry optimization of periodic molecular crystal: Self-consistent point charge representation for crystalline effect on target QM molecule

Shinji Aono, Shigeyoshi Sakaki

CHEMICAL PHYSICS LETTERS 544 77-82 2012年8月査読有り
Solution reaction space Hamiltonian based on an electrostatic potential representation of solvent dynamics

Shinji Aono, Takeshi Yamamoto, Shigeki Kato

JOURNAL OF CHEMICAL PHYSICS 134(14) 2011年4月査読有り
Proton Transfer in Phenol-Amine Complexes: Phenol Electronic Effects on Free Energy Profile in Solution

Shinji Aono, Shigeki Kato

JOURNAL OF COMPUTATIONAL CHEMISTRY 31(16) 2924-2931 2010年12月査読有り
Electronic spectra of coumarin-151 in polar solvents: Linear response free energy approach

Shinji Aono, Noriyuki Minezawa, Shigeki Kato

CHEMICAL PHYSICS LETTERS 492(1-3) 193-197 2010年5月査読有り

所属学協会

3

共同研究・競争的資金等の研究課題

2

分子性結晶のためのＱＭ／ＭＭ法の開発と結晶内金属錯体の理論化学

日本学術振興会科学研究費助成事業若手研究(B) 2017年4月 - 2019年3月

青野信治, 榊茂好
遷移金属複合系の電子状態制御と構造、物性、反応の理論的研究

日本学術振興会科学研究費助成事業基盤研究(B) 2015年4月 - 2018年3月

榊茂好, 中谷直輝, 青野信治