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masahiro_ehara 様 (ID:masahiro_ehara)

研究成果が本領域の助成を受けたものに該当する場合は、以下の謝辞の記載をお願いします
(記載例 英文)This study was supported by JSPS KAKENHI Grant Number JP16H##### (Coordination Asymmetry).
(記載例 和文)JSPS科研費 JP16H##### “配位アシンメトリ”の助成を受けたものです

著者名は下記の表記方法に従って入力して下さい。
Given name, Middle name(イニシャル表記法), Family nameの順  例)Robert M. Smith

※2016年6月30日(公募は2017/4/1)以降にwebに掲載された論文を登録して下さい。   ※共著者が領域メンバーにいる場合は重複登録を避けるために代表者が入力して下さい

第7回領域全体会議成果報告集
  • 高解像度ロゴダウンロード (PNGデータ)
  • リンク用バナー画像ダウンロード (JPGデータ)
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原著論文/Reviewの情報提出一覧

2021

[35] Lifetimes of Be3 and Mg3 Cluster Dianions,
Jeremy U. Davis Jr.; Quan Manh Phung; Takeshi Yanai; Masahiro Ehara; Thomas Sommerfeld, J. Phys. Chem. A, 125, 3579 – 3588, 2021
DOI: 10.1021/acs.jpca.1c00770.
[34] Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W),
Song Xu; Mengyang Li; Gerui Pei; Pei Zhao; Xintian Zhao; Guanchen Wu; Chuncai Kong; Zhimao Yang; Masahiro Ehara; Tao Yang, J. Phys. Chem. A, 125, 3, 721 – 730, 2021
DOI: 10.1021/acs.jpca.0c07402.
[33] Substitution Effect on the Nonradiative Decay and trans → cis Photoisomerization route: A Guideline to Develop Efficient Cinnamate Based Sunscreens,
Shin-nosuke Kinoshita; Yu Harabuchi; Yoshiya Inokuchi; Satoshi Maeda; Masahiro Ehara; Kaoru Yamazaki; Takayuki Ebata, Phys. Chem. Chem. Phys., 23, 834 – 845, 2021
DOI: 10.1039/D0CP04402D.
[32] Selective Catalytic Reduction of NO with NH3 over Cu-Exchanged CHA, GME, and AFX Zeolites: A DFT Study,
Pei Zhao; Bundet Boekfa; Ken-ichi Shimizu; Masaru Ogura; Masahiro Ehara, Catal. Sci. Tech., 11, 1780 – 1790, 2021
DOI: 10.1039/D0CY02342F.

2020

[31] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach,
Takafumi Shiraogawa; Masahiro Ehara, J. Phys. Chem. C, 124, 24, 13329 – 13337, 2020
DOI: 10.1021/acs.jpcc.0c01730.
[30] Impact of Enantiomeric Ligand Composition on the Photophysical Properties of Chiral Ag29 Nanoclusters,
Hiroto Yoshida; Jatish Kumar; Masahiro Ehara; Yasuo Okajima; Fumio Asanoma; Tsuyoshi Kawai; Takuya Nakashima, Bull. Chem. Soc. Jpn., 93, 834 – 840, 2020
DOI: 10.1246/bcsj.20200089.
[29] Resonant States in Cyanogen NCCN,
Pamir Nag; Roman Čurík; Michal Tarana; Miroslav Polášek; Masahiro Ehara; Thomas Sommerfeld; Juraj Fedor, Phys. Chem. Chem. Phys., 22, 23141 – 23147, 2020
DOI: 10.1039/D0CP03333B.
[28] Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN, or NO+),
Gerui Pe; Pei Zhao; Song Xu; Xintian Zhao; Chuncai Kong; Zhimao Yang; Masahiro Ehara; Tao Yang, ChemistryOpen, 9, 1195 – 1201, 2020
DOI: 10.1002/open.202000248.
[27] Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications,
Quan Manh Phung; Yuki Komori; Yuki Komori; Thomas Sommerfeld; Masahiro Ehara, J. Chem. Theory Comput, 16, 2606 – 2616, 2020
DOI: 10.1021/acs.jctc.9b01032.
[26] DFT/TD-DFT Investigation on the Photoinduced Electron Transfer of Diruthenium and Viologen Complexes,
Malinee Promkatkaew; Songwut Suramitr; Thitinun Karpkird; Masahiro Ehara; Supa Hannongbua, J. Lumin, 222, 117121-1-9, 2020
DOI: 10.1016/j.jlumin.2020.117121.
[25] Importance of the Pd and Surrounding Site in Hydrosilylation of Internal Alkynes by Palladium-Gold Alloy Catalyst,
Tumpa Sadhukhan; Anchalee Junkaew; Pei Zhao; Hiroki Miura; Tetsuya Shishido; Masahiro Ehara, Organometallics, 39, 528 – 537, 2020
DOI: 10.1021/acs.organomet.9b00745.
[24] Theoretical Study on 31P NMR Chemical Shifts of Phosphorus-Modified CHA Zeolites,
Pei Zhao ; Bundet Boekfa; Toshiki Nishitoba; Nao Tsunoji; Tsuneji Sano; Toshiyuki Yokoi; Masaru Ogura; Masahiro Ehara, Micropor. Mesopor. Mat., 294, 109908, 2020
DOI: 10.1016/j.micromeso.2019.109908.
[23] Reaction Mechanism, Norbornene and Ligand Effects, and Origins of Meta-Selectivity of Pd/Norbornene-Catalyzed C–H Activation,
Tao Yang; Chuncai Kong; Shengchun Yang; Zhimao Yang; Sen Yang; Masahiro Ehara, Chem. Sci., 11, 113 – 125, 2020
DOI: 10.1039/c9sc04720d.

2019

[22] Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines,
Takafumi Shiraogawa; Masahiro Ehara, ChemPhotoChem, 3, 707 – 718, 2019
DOI: 10.1002/cptc.201900064.
[21] Influence of Local Strain Caused by Cycloaddition on the Band Gap Control of Functionalized Single-Walled Carbon Nanotubes,
Yutaka Maeda; Kiyonori Kuroda; Haruto Tambo; Hiyori Murakoshi; Yui Konno; Michio Yamada; Pei Zhao; Xiang Zhao; Shigeru Nagase; Masahiro Ehara, RSC Adv., 9, 13998 – 14003, 2019
DOI: 10.1039/c9ra02183c.
[20] Theoretical Insight into Configurational Selectivity of Functionalized Single-Walled Carbon Nanotubes Based on the Clar Sextet Theory,
Pei Zhao; Yutaka Maeda; Masahiro Ehara, J. Phys. Chem. C, 123, 30, 18629 – 18637, 2019
DOI: 10.1021/acs.jpcc.9b03655.
[19] Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics,
Masahiro Ehara; U. Deva Priyakumar, Chem. Record, 19, 947 – 959, 2019
DOI: 10.1002/tcr.201800177.
[18] The Direct Observation of the Doorway 1* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens,
Shin-nosuke Kinoshita; Yoshiya Inokuchi; Yuuki Onitsuka; Hiroshi Kohguchi; Nobuyuki Akai; Takafumi Shiraogawa; Masahiro Ehara; Kaoru Yamazaki; Yu Harabuchi; Satoshi Maeda; Takayuki Ebata, Phys. Chem. Chem. Phys., 21, 19755 – 19763, 2019
DOI: 10.1039/C9CP02914A.

2018

[17] Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water,
Thomas Sommerfeld; Joshua B. Melugin; Masahiro Ehara, J. Phys. Chem. A, 122, 9, 2580 – 2586, 2018
DOI: 10.1021/acs.jpca.7b12669.
[16] Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions,
Takanori Iwasaki; Asuka Fukuoka; Wataru Yokoyama; Xin Min; Ichiro Hisaki; Tao Yang; Masahiro Ehara; Hitoshi Kuniyasu; Nobuaki Kambe, Chem. Sci., 9, 2195 – 2211, 2018
DOI: 10.1039/C7SC04675H .
[15] Control of Near Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Functionalization with Dendrons,
Yutaka Maeda; Yui Konno; Michio Yamada; Pei Zhao; Xiang Zhao; Masahiro Ehara; Shigeru Nagased, Nanoscale, 20, 23012 – 23017, 2018
DOI: 10.1039/c8nr07983h.
[14] Photophysical Properties of Fluorescent Imaging Biological Probes of NucleicAcids: SAC-CI and TD-DFT Study,
Takafumi Shiraogawa; Gaelle Candel; Ryoichi Fukuda; Ilaria Ciofini; Carlo Adamo; Akimitsu Okamoto; Masahiro Ehara, J. Comput. Chem., 40, 127 – 134, 2018
DOI: 10.1002/jcc.25553.
[13] Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of a Hard Base,
Pussana Hirunsit; Takashi Toyao; S. M. A. Hakim Siddiki; Kenichi Shimizu; Masahiro Ehara, ChemPhysChem., 19, 2848 – 2857, 2018
DOI: 10.1002/cphc.201800723.
[12] Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate,
Shin-nosuke Kinoshita; Yasunori Miyazaki; Masataka Sumida; Yuuki Onitsuka; Hiroshi Kohguchi ; Yoshiya Inokuchi; Nobuyuki Akai; Takafumi Shiraogawa; Masahiro Ehara; Kaoru Yamazaki; Yu Harabuchi; Satoshi Maeda; Tetsuya Taketsugu; Takayuki Ebata, Phys. Chem. Chem. Phys., 20, 17583 – 17598, 2018
DOI: 10.1039/C8CP00414E.
[11] Silicon-Coordinated Nitrogen-Doped Graphene as a Promising Metal-Free Catalyst for N2O Reduction by CO: A Theoretical Study,
Anchalee Junkaew; Supawadee Namuangruk; Phornphimon Maitarad; Masahiro Ehara, RSC Adv., 8, 22322 – 22330, 2018
DOI: 10.1039/C8RA03265C.
[10] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems,
Takafumi Shiraogawa; Masahiro Ehara; Sandro Jurinovich; Lorenzo Cupellini; Benedetta Mennucci, J. Comput. Chem., 39, 931 – 935, 2018
DOI: 10.1002/jcc.25169.

2017

[9] Computational Studies on Reaction Mechanism and Origins of Selectivities in Nickel-Catalyzed (2+2+2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes,
Tao Yang; Masahiro Ehara, J. Org. Chem., 82, 4, 2150 – 2159, 2017
DOI: 10.1021/acs.joc.6b02957.
[8] Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study,
Marika Savarese; Umberto Raucci; Ryoichi Fukuda; Carlo Adamo; Masahiro Ehara; Nadia Rega; Ilaria Ciofini, J. Comput. Chem., 38, 14, 1084 – 1092, 2017
DOI: 10.1002/jcc.24780 .
[7] Probing the Electronic Structures of Con (n = 1–5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations,
Tao Yang; Masahiro Ehara, Phys. Chem. Chem. Phys., 19, 3679 – 3687, 2017
DOI: 10.1039/C6CP06785A.
[6] Intramolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study,
Karan Bobuatong; Hidehiro Sakurai; Masahiro Ehara, ChemCatChem, 9, 24, 4490 – 4500, 2017
DOI: 10.1002/cctc.201700839.
[5] Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis,
Thomas Sommerfeld; Joshua B. Melugin; Prakash Hamal; Masahiro Ehara, J. Chem. Theory Comput., 13, 6, 2550 – 2560, 2017
DOI: 10.1021/acs.jctc.6b01228 .
[4] Diels-Alder Cycloaddition of Cyclopentadiene and C60 under the Extreme High Pressure,
Tao Yang; Ryoichi Fukuda; Roberto Cammi; Masahiro Ehara, J. Phys. Chem. A, 121, 22, 4363 – 4371, 2017
DOI: 10.1021/acs.jpca.7b02805.
[3] A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni),
Tao Yang; Ryoichi Fukuda; Saburo Hosokawa; Tsunehiro Tanaka; Shigeyoshi Sakaki; Masahiro Ehara, ChemCatChem, 9, 7, 1222 – 1229, 2017
DOI: 10.1002/cctc.201601713.

2016

[2] Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone,
Aditi Gupta; Bundet Boekfa; Hidehiro Sakurai; Masahiro Ehara; U. Deva Priyakumar, J. Phys. Chem. C, 120, 17454 – 17464, 2016
DOI: 10.1021/acs.jpcc.6b05097.
[1] Electronic Transitions in Confomationally Controlled Peralkylated Hexasilane,
Yuki Kanazawa; Hayato Tsuji; Masahiro Ehara; Ryoichi Fukuda; Deborah L. Casher; Kohei Tamao; Hiroshi Nakatsuji; Josef Michl, ChemPhysChem, 19, 3010 – 3022, 2016
DOI: 10.1002/cphc.201600633.

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