Masahiro Ehara

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 68

Top Venues

Chemical communications (Cambridge, England)

自然科学研究機構　岡崎共通研究施設計算科学研究センター/National Institutes of Natural Sciences, Okazaki Research Facilities, Research Center for Computational Science

This page only lists publications with an associated author ORCID identifier.

Affiliation History

自然科学研究機構　岡崎共通研究施設計算科学研究センター/National Institutes of Natural Sciences, Okazaki Research Facilities, Research Center for Computational Science Jun 01 2008

Japan

教授/Professor :: 計算科学研究センター/Research Center for Computational Science

Publications

Zhen Lei, Pei Zhao, Zong-Jie Guan, Zi-Ang Nan, Masahiro Ehara, Quan-Ming Wang
'Passivated Precursor' Approach to All-Alkynyl-Protected Gold Nanoclusters and Total Structure Determination of Au 130 . Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Xiao-Li Pei, Pei Zhao, Hitoshi Ube, Zhen Lei, Masahiro Ehara, Mitsuhiko Shionoya
Single-gold etching at the hypercarbon atom of C-centred hexagold(I) clusters protected by chiral N-heterocyclic carbenes. Nature communications 15 (1) (2024)
Hiroki Miura, Kaoru Imoto, Hidenori Nishio, Anchalee Junkaew, Yunosuke Tsunesada, Yohei Fukuta, Masahiro Ehara, Tetsuya Shishido
Optimization of Metal-Support Cooperation for Boosting the Performance of Supported Gold Catalysts for the Borylation of C-O and C-N Bonds. Journal of the American Chemical Society (2024)
Xiao-Li Pei, Pei Zhao, Hitoshi Ube, Zhen Lei, Masahiro Ehara, Mitsuhiko Shionoya
Single-gold etching at the hypercarbon atom of C-centred hexagold(I) clusters protected by chiral N-heterocyclic carbenes. Nature communications 15 (1) (2024)
Xiao-Li Pei, Pei Zhao, Hitoshi Ube, Zhen Lei, Masahiro Ehara, Mitsuhiko Shionoya
Single-gold etching at the hypercarbon atom of C-centred hexagold(I) clusters protected by chiral N-heterocyclic carbenes. Nature communications 15 (1) (2024)
Satoshi Muratsugu, Kana Sawaguchi, Takafumi Shiraogawa, Shunsuke Chiba, Yoko Sakata, Sora Shirai, Hiroshi Baba, Masahiro Ehara, Shigehisa Akine, Mizuki Tada
Induced chirality at the surface: fixation of a dynamic M / P invertible helical Co 3 complex on SiO 2 . Chemical communications (Cambridge, England) 60 (15) (2024)
Satoshi Muratsugu, Kana Sawaguchi, Takafumi Shiraogawa, Shunsuke Chiba, Yoko Sakata, Sora Shirai, Hiroshi Baba, Masahiro Ehara, Shigehisa Akine, Mizuki Tada
Induced chirality at the surface: fixation of a dynamic M / P invertible helical Co 3 complex on SiO 2 . Chemical communications (Cambridge, England) (2024)
Wei-Wei Wang, Tsunehiro Tanaka, Masahiro Ehara
Theoretical study on the mechanism of alcohol photooxidation on Nb 2 O 5 surface. Journal of computational chemistry 45 (25) (2024)
Zhen Lei, Pei Zhao, Zong-Jie Guan, Zi-Ang Nan, Masahiro Ehara, Quan-Ming Wang
'Passivated Precursor' Approach to All-Alkynyl-Protected Gold Nanoclusters and Total Structure Determination of Au 130 . Chemistry (Weinheim an der Bergstrasse, Germany) 30 (42) (2024)
Wei-Wei Wang, Tsunehiro Tanaka, Masahiro Ehara
Theoretical study on the mechanism of alcohol photooxidation on Nb 2 O 5 surface. Journal of computational chemistry (2024)
Yusuke Horita, Sakiat Hossain, Mai Ishimi, Pei Zhao, Miyu Sera, Tokuhisa Kawawaki, Shinjiro Takano, Yoshiki Niihori, Toshikazu Nakamura, Tatsuya Tsukuda, Masahiro Ehara, Yuichi Negishi
Clarifying the Electronic Structure of Anion-Templated Silver Nanoclusters by Optical Absorption Spectroscopy and Theoretical Calculation. Journal of the American Chemical Society (2023)
Wei-Wei Wang, Xiang Zhao, Masahiro Ehara
Mechanistic Studies of Regiocontrolled Bisaddition of Fullerenes Driven by Oriented External Electric Fields. The Journal of organic chemistry (2023)
Yutaka Maeda, Yasuhiro Suzuki, Yui Konno, Pei Zhao, Nobuhiro Kikuchi, Michio Yamada, Masaya Mitsuishi, Anh T N Dao, Hitoshi Kasai, Masahiro Ehara
Selective emergence of photoluminescence at telecommunication wavelengths from cyclic perfluoroalkylated carbon nanotubes. Communications chemistry 6 (1) (2023)
Sk Asif Ikbal, Pei Zhao, Masahiro Ehara, Shigehisa Akine
Acceleration and deceleration of chirality inversion speeds in a dynamic helical metallocryptand by alkali metal ion binding. Science advances 9 (44) (2023)
Yutaka Maeda, Rina Morooka, Pei Zhao, Michio Yamada, Masahiro Ehara
Control of functionalized single-walled carbon nanotube photoluminescence via competition between thermal rearrangement and elimination. Chemical communications (Cambridge, England) (2023)
Pei Zhao, Masahiro Ehara
Theoretical insights into the support effect on the NO activation over platinum-group metal catalysts. The Journal of chemical physics 158 (13) (2023)
Tomoki Nakajima, Shohei Tashiro, Masahiro Ehara, Mitsuhiko Shionoya
Selective synthesis of tightly- and loosely-twisted metallomacrocycle isomers towards precise control of helicity inversion motion. Nature communications 14 (1) (2023)
Zhen Lei, Pei Zhao, Xiao-Li Pei, Hitoshi Ube, Masahiro Ehara, Mitsuhiko Shionoya
Photoluminescence control by atomically precise surface metallization of C-centered hexagold(i) clusters using N-heterocyclic carbenes. Chemical science 14 (23) (2023)
Yutaka Maeda, Pei Zhao, Masahiro Ehara
Recent progress in controlling the photoluminescence properties of single-walled carbon nanotubes by oxidation and alkylation. Chemical communications (Cambridge, England) (2023)
Takafumi Shiraogawa, Giulia Dall'Osto, Roberto Cammi, Masahiro Ehara, Stefano Corni
Inverse design of molecule-metal nanoparticle systems interacting with light for desired photophysical properties. Physical chemistry chemical physics : PCCP 24 (37) (2022)
Zhen Lei, Mizuki Endo, Hitoshi Ube, Takafumi Shiraogawa, Pei Zhao, Koichi Nagata, Xiao-Li Pei, Tomoya Eguchi, Toshiaki Kamachi, Masahiro Ehara, Takeaki Ozawa, Mitsuhiko Shionoya
N-Heterocyclic carbene-based C-centered Au(I)-Ag(I) clusters with intense phosphorescence and organelle-selective translocation in cells. Nature communications 13 (1) (2022)
Takuya Nakashima, Riku Tanibe, Hiroto Yoshida, Masahiro Ehara, Miwa Kuzuhara, Tsuyoshi Kawai
Self-Regulated Pathway-Dependent Chirality Control of Silver Nanoclusters. Angewandte Chemie (International ed. in English) 61 (34) (2022)
Shuaifeng Hu, Pei Zhao, Kyohei Nakano, Robert D J Oliver, Jorge Pascual, Joel A Smith, Takumi Yamada, Minh Anh Truong, Richard Murdey, Nobutaka Shioya, Takeshi Hasegawa, Masahiro Ehara, Michael B Johnston, Keisuke Tajima, Yoshihiko Kanemitsu, Henry James Snaith, Atsushi Wakamiya
Synergistic Surface Modification of Tin-Lead Perovskite Solar Cells. Advanced materials (Deerfield Beach, Fla.) (2022)
Shuaifeng Hu, Pei Zhao, Bo Li, Pengwei Yu, Le Yang, Masahiro Ehara, Peng Jin, Takeshi Akasaka, Xing Lu
Cluster-Geometry-Associated Metal-Metal Bonding in Trimetallic Carbide Clusterfullerenes. Inorganic chemistry 61 (29) (2022)
Junqing Yin, Masahiro Ehara, Shigeyoshi Sakaki
Single atom alloys vs. phase separated alloys in Cu, Ag, and Au atoms with Ni(111) and Ni, Pd, and Pt atoms with Cu(111): a theoretical exploration. Physical chemistry chemical physics : PCCP 24 (17) (2022)
Xiao-Li Pei, Pei Zhao, Hitoshi Ube, Zhen Lei, Koichi Nagata, Masahiro Ehara, Mitsuhiko Shionoya
Asymmetric Twisting of C -Centered Octahedral Gold(I) Clusters by Chiral N -Heterocyclic Carbene Ligation. Journal of the American Chemical Society 144 (5) (2022)
Shin-Nosuke Kinoshita, Yu Harabuchi, Yoshiya Inokuchi, Satoshi Maeda, Masahiro Ehara, Kaoru Yamazaki, Takayuki Ebata
Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens. Physical chemistry chemical physics : PCCP 23 (2) (2021)
Wataru Ishii, Shohei Katao, Yoshiko Nishikawa, Yasuo Okajima, Atsuya Hatori, Masahiro Ehara, Tsuyoshi Kawai, Takuya Nakashima
The emergence of intense near-infrared photoluminescence by photoactivation of silver nanoclusters. Chemical communications (Cambridge, England) 57 (53) (2021)
Ryo Inoue, Takeshi Naota, Masahiro Ehara
Origin of the Aggregation-Induced Phosphorescence of Platinum(II) Complexes: The Role of Metal-Metal Interactions on Emission Decay in the Crystalline State. Chemistry, an Asian journal 16 (20) (2021)
Akihiko Takamatsu, Kazuki Tamai, Saburo Hosokawa, Tsunehiro Tanaka, Masahiro Ehara, Ryoichi Fukuda
Oxidation and Storage Mechanisms for Nitrogen Oxides on Variously Terminated (001) Surfaces of SrFeO3-δ and Sr3Fe2O7-δ Perovskites. ACS applied materials & interfaces 13 (6) (2021)
Jeremy U Davis, Quan Manh Phung, Takeshi Yanai, Masahiro Ehara, Thomas Sommerfeld
Lifetimes of Be32- and Mg32- Cluster Dianions. The journal of physical chemistry. A 125 (17) (2021)
Song Xu, Mengyang Li, Gerui Pei, Pei Zhao, Xintian Zhao, Guanchen Wu, Chuncai Kong, Zhimao Yang, Masahiro Ehara, Tao Yang
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). The journal of physical chemistry. A 125 (3) (2021)
Quan Manh Phung, Yuki Komori, Takeshi Yanai, Thomas Sommerfeld, Masahiro Ehara
Combination of a Voronoi-Type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications. Journal of chemical theory and computation 16 (4) (2020)
Gerui Pei, Pei Zhao, Song Xu, Xintian Zhao, Chuncai Kong, Zhimao Yang, Masahiro Ehara, Tao Yang
Stabilities, Electronic Structures, and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN-, or NO+). ChemistryOpen 9 (11) (2020)
Shuaifeng Hu, Pei Zhao, Wangqiang Shen, Masahiro Ehara, Yun-Peng Xie, Takeshi Akasaka, Xing Lu
Crystallographic Characterization of Er2C2@C80-88: Cluster Stretching with Cage Elongation. Inorganic chemistry 59 (3) (2020)
Hirotaka Yonezawa, Takafumi Shiraogawa, Mengying Han, Shohei Tashiro, Masahiro Ehara, Mitsuhiko Shionoya
Mechanistic Studies on Photoinduced Catalytic Olefin Migration Reactions at the Pd(II) Centers of a Porous Crystal, Metal-Macrocycle Framework. Chemistry, an Asian journal 16 (3) (2020)
Sitanan Sartyoungkul, Masahiro Ehara, Hidehiro Sakurai
Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene. The journal of physical chemistry. A 124 (7) (2020)
Yaoxiao Zhao, Kun Yuan, Yan-Bo Han, Meng Yang Li, Masahiro Ehara, Xiang Zhao
Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer. Inorganic chemistry 59 (17) (2020)
Hiroto Yoshida, Masahiro Ehara, U Deva Priyakumar, Tsuyoshi Kawai, Takuya Nakashima
Enantioseparation and chiral induction in Ag29 nanoclusters with intrinsic chirality. Chemical science 11 (9) (2020)
Yao-Xiao Zhao, Meng-Yang Li, Yi-Ming Xiong, Shirin Rahmani, Kun Yuan, Rui-Sheng Zhao, Masahiro Ehara, Shigeru Nagase, Xiang Zhao
Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3 X@C80 (X = C, N, and O). Journal of computational chemistry 40 (31) (2019)
Go Hamasaka, Hiroaki Tsuji, Masahiro Ehara, Yasuhiro Uozumi
Mechanistic insight into the catalytic hydrogenation of nonactivated aldehydes with a Hantzsch ester in the presence of a series of organoboranes: NMR and DFT studies. RSC advances 9 (18) (2019)
Yutaka Maeda, Kiyonori Kuroda, Haruto Tambo, Hiyori Murakoshi, Yui Konno, Michio Yamada, Pei Zhao, Xiang Zhao, Takahiro Sasamori, Masahiro Ehara
Influence of local strain caused by cycloaddition on the band gap control of functionalized single-walled carbon nanotubes. RSC advances 9 (25) (2019)
Masayuki Suda, Yuranan Thathong, Vinich Promarak, Hirotaka Kojima, Masakazu Nakamura, Takafumi Shiraogawa, Masahiro Ehara, Hiroshi M Yamamoto
Light-driven molecular switch for reconfigurable spin filters. Nature communications 10 (1) (2019)
Yao-Xiao Zhao, Kun Yuan, Meng-Yang Li, Masahiro Ehara, Xiang Zhao
In-Depth Theoretical Probe into Novel Mixed-Metal Uranium-Based Endohedral Clusterfullerenes Sc2UX@Ih(31924)-C80 (X = C, N). Inorganic chemistry 58 (16) (2019)
Shuaifeng Hu, Pei Zhao, Wangqiang Shen, Pengyuan Yu, Wen-Huan Huang, Masahiro Ehara, Yun-Peng Xie, Takeshi Akasaka, Xing Lu
Crystallographic characterization of Er3N@C2n (2n = 80, 82, 84, 88): the importance of a planar Er3N cluster. Nanoscale 11 (28) (2019)
Ryo Inoue, Masaya Naito, Masahiro Ehara, Takeshi Naota
Heat-Resistant Properties in the Phosphorescence of trans-Bis[β-(iminomethyl)aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (14) (2019)
Nozomi Takagi, Kazuya Ishimura, Ryoichi Fukuda, Masahiro Ehara, Shigeyoshi Sakaki
Reaction Behavior of the NO Molecule on the Surface of an Mn Particle (M = Ru, Rh, Pd, and Ag; n = 13 and 55): Theoretical Study of Its Dependence on Transition-Metal Element. The journal of physical chemistry. A 123 (32) (2019)
Yutaka Maeda, Hiyori Murakoshi, Haruto Tambo, Pei Zhao, Kiyonori Kuroda, Michio Yamada, Xiang Zhao, Takahiro Sasamori, Masahiro Ehara
Thermodynamic control of quantum defects on single-walled carbon nanotubes. Chemical communications (Cambridge, England) 55 (91) (2019)
Shuaifeng Hu, Wangqiang Shen, Pei Zhao, Ting Xu, Zdeněk Slanina, Masahiro Ehara, Xiang Zhao, Yun-Peng Xie, Takeshi Akasaka, Xing Lu
Crystallographic characterization of Er2C2@C2(43)-C90, Er2C2@C2(40)-C90, Er2C2@C2(44)-C90, and Er2C2@C1(21)-C90: the role of cage-shape on cluster configuration. Nanoscale 11 (37) (2019)
Masahiro Ehara, U Deva Priyakumar
Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics. Chemical record (New York, N.Y.) 19 (5) (2019)
Yao-Xiao Zhao, Meng-Yang Li, Pei Zhao, Masahiro Ehara, Xiang Zhao
New Insight into U@C80: Missing U@D3(31921)-C80 and Nuanced Enantiomers of U@C1(28324)-C80. Inorganic chemistry 58 (20) (2019)
Nozomi Takagi, Masayuki Nakagaki, Kazuya Ishimura, Ryoichi Fukuda, Masahiro Ehara, Shigeyoshi Sakaki
Electronic processes in NO dimerization on Ag and Cu clusters: DFT and MRMP2 studies. Journal of computational chemistry 40 (1) (2018)
Tao Yang, Masahiro Ehara
Probing the electronic structures of Con (n = 1-5) clusters on γ-Al2O3 surfaces using first-principles calculations. Physical chemistry chemical physics : PCCP 19 (5) (2018)
Takanori Iwasaki, Xin Min, Asuka Fukuoka, Longzhi Zhu, Renhua Qiu, Tao Yang, Masahiro Ehara, Arumugam Sudalai, Nobuaki Kambe
Ni-Catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes. The Journal of organic chemistry 83 (16) (2018)
Takafumi Shiraogawa, Masahiro Ehara, Sandro Jurinovich, Lorenzo Cupellini, Benedetta Mennucci
Frenkel-exciton decomposition analysis of circular dichroism and circularly polarized luminescence for multichromophoric systems. Journal of computational chemistry 39 (16) (2018)
Pei Zhao, Xiang Zhao, Masahiro Ehara
Theoretical Insights into Monometallofullerene Th@C76: Strong Covalent Interaction between Thorium and the Carbon Cage. Inorganic chemistry 57 (6) (2018)
Takafumi Shiraogawa, G Candel, Ryoichi Fukuda, Ilaria Ciofini, Carlo Adamo, Akimitsu Okamoto, Masahiro Ehara
Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study. Journal of computational chemistry 40 (1) (2018)
Anchalee Junkaew, Supawadee Namuangruk, Phornphimon Maitarad, Masahiro Ehara
Silicon-coordinated nitrogen-doped graphene as a promising metal-free catalyst for N 2 O reduction by CO: a theoretical study. RSC advances 8 (40) (2018)
Takanori Iwasaki, Asuka Fukuoka, Wataru Yokoyama, Xin Min, Ichiro Hisaki, Tao Yang, Masahiro Ehara, Hitoshi Kuniyasu, Nobuaki Kambe
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. Chemical science 9 (8) (2018)
Pussana Hirunsit, Takashi Toyao, S M A Hakim Siddiki, Ken-Ichi Shimizu, Masahiro Ehara
Origin of Nb2 O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of a Hard Base. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (21) (2018)
Hirotaka Yonezawa, Shohei Tashiro, Takafumi Shiraogawa, Masahiro Ehara, Rintaro Shimada, Takeaki Ozawa, Mitsuhiko Shionoya
Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework: PdII-Mediated Olefin Migration over [2+2] Cycloaddition. Journal of the American Chemical Society 140 (48) (2018)
Thomas Sommerfeld, Joshua B Melugin, Masahiro Ehara
Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water. The journal of physical chemistry. A 122 (9) (2018)
Pei Zhao, Xiang Zhao, Masahiro Ehara
Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76. Inorganic chemistry 56 (17) (2017)
Tao Yang, Ryoichi Fukuda, Saburo Hosokawa, Tsunehiro Tanaka, Shigeyoshi Sakaki, Masahiro Ehara
A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni). ChemCatChem 9 (7) (2017)
Tao Yang, Ryoichi Fukuda, Roberto Cammi, Masahiro Ehara
Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure. The journal of physical chemistry. A 121 (22) (2017)
Ruisheng Zhao, Kun Yuan, Shengdun Zhao, Xiang Zhao, Masahiro Ehara
Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96. Inorganic chemistry 56 (19) (2017)
Thomas Sommerfeld, Joshua B Melugin, Prakash Hamal, Masahiro Ehara
Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis. Journal of chemical theory and computation 13 (6) (2017)
Koji Takagi, Kaede Ito, Yoshihiro Yamada, Takuya Nakashima, Ryoichi Fukuda, Masahiro Ehara, Hyuma Masu
Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion. The Journal of organic chemistry 82 (23) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

Masahiro Ehara