研究業績

2024年11月更新

学術論文

Substrate-Dependent Role of a Pd Dopant in PdAu12 Catalysts in the Oxidation of p-Substituted Benzyl Alcohols: Promotion of Hydride Abstraction and Reductive Activation of O2
S. Masuda, H. Hirai, P. Zhao, S. Takano, M. Ehara, T. Tsukuda
ACS Catal. 14, 17123-17131 (2024).
DOI: 10.1021/acscatal.4c03871
Circularly Polarized Luminescence Induction on a Tb(III) Complex with a tris(o-tert-Butylaryloxide)-Functionalized 1,4,7-Triazacyclononane Ligand Coordinating Chiral 1-Phenylethylamine
S. Shirai, S. Muratsugu, H. Matsui, K. Harada, M. Ehara, H. Nakai, M. Tada
Chem. Commun. in press (2024).
DOI: 10.1039/D4CC05191B
Optimization of Metal-Support Cooperation for Boosting the Performance of Supported Gold Catalysts for Borylation of C–O and C–N Bonds
H. Miura, K. Imoto, H. Nishio, A. Junkaew, Y. Tsunesada, Y. Fukata, M. Ehara, T. Shishido
J. Am. Chem. Soc. 146, 27528-27541 (2024).
DOI: 10.1021/jacs.4c08340 (Supplementary Cover)
Single-gold Etching at the Hypercarbon Atom of C-centred Hexagold(I) Clusters Protected by Chiral N-heterocyclic Carbenes
X-L. Pei, P. Zhao, H. Ube, Z. Lei, M. Ehara, M. Shionoya
Nature Commun. 15, 5024 (2024).
DOI: 10.1038/s41467-024-49295-w
Editors’ Highlights “Inorganic and Physical Chemistry”
‘Passivated Precursor’ Approach to All-Alkynyl-Protected Gold Nanoclusters and Total Structure Determination of Au130
Z. Lei, P. Zhao, Z.-J. Guan, Z.-A. Nan, M. Ehara, Q.-M. Wang
Chem. Eur. J. 30, e202401094 (2024).
DOI: 10.1002/chem.202401094
Theoretical Study on the Mechanism of Alcohol Photooxidation on Nb2O5 surface
W.-W. Wang, T. Tanaka, M. Ehara
J. Comput. Chem., 45, 2128-2135 (2024).
DOI: 10.1002/jcc.27435.
Induced Chirality at Surface: Fixation of a dynamic M/P Invertible Helical Co3 complex on SiO2
S. Muratsugu, K. Sawaguchi, T. Shiraogawa, S. Chiba, Y. Sakata, S. Shirai, H. Baba, M. Ehara, S. Akine, M. Tada
Chem. Commun. 60, 2094-2097 (2024).
DOI: 10.1039/D3CC05534E
Investigation of the Suzuki-Miyaura Cross-Coupling Reaction on Palladium H-Beta Zeolite with DFT Calculations
B. Boekfa, T. Maihom, M. Ehara, J. Limtrakul
Sci. Rep. 14, 611 (2024).
DOI: 10.1038/s41598-023-51116-x
Element Effects in Endohedral Metal−Metal-bonding Fullerenes M2@C82 (M = Sc, Y, La, Lu)
Y. Shui, D. Liu, P. Zhao, X. Zhao, M. Ehara, X. Lu, T. Akasaka, T. Yang
J. Chem. Phys. 159, 244302 (2023).
DOI: 10.1063/5.0180309
Selective Synthesis of Tightly- and Loosely-twisted Metallomacrocycle Isomers Towards Precise Control of Helicity Inversion Motion
T. Nakajima, S. Tashiro, M. Ehara, M. Shionoya
Nature Commun. 14, 7868 (2023). (Press release)
DOI: 10.1038/s41467-023-43658-5
・日本経済新聞：https://www.nikkei.com/article/DGXZRSP665379_V01C23A2000000/
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Acceleration and Deceleration of Chirality Inversion Speeds in a Dynamic Helical Metallocryptand by Alkali Metal Ion Binding
S. A. Ikbal, P. Zhao, M. Ehara, S. Akine
Science Advances, 9, edaj5536 (2023). (Press Release)
DOI: 10.1126/sciadv.adj5536
Ag6Cu8(C=CAr)14(DPPB)2: A Rigid Ligand Co-Protected Bimetallic Silver(I)-Copper(I) Cluster with Room-Temperature Luminescence
J.-L. Jin, S.-F. Zhang, P. Zhao, Y.-L. Shen, J.-J. Fang, Z. Liu, M. Ehara, L.-W. Mi, Y.-P. Xie, X. Lu
Chem. Asian. J, 18, e202300844 (2023).
DOI: 10.1002/asia.202300844
Mechanistic Studies of Regiocontrolled Bisaddition of Fullerenes Driven by Oriented External Electric Fields
W.W. Wang, X. Zhao, M. Ehara
J. Org. Chem. 88, 15783-15789 (2023).
DOI: 10.1021/acs.joc.3c01850
Clarifying the Electronic Structure of Anion-templated Silver Nanoclusters by Optical Absorption Spectroscopy and Theoretical Calculation
Y. Horita, S. Hossain, M. Ishimi, P. Zhao, M. Sera, T. Kawawaki, S. Takano, Y. Niihori, T. Nakamura, T. Tsukuda, M. Ehara, Y. Negishi
J. Am. Chem. Soc. 145, 23533-23540 (2023).
DOI: 10.1021/jacs.3c07194
Reversible Luminochromism of an N-Heterocyclic Carbene-Protected Carbon-Centered Hexagold(I) Cluster by Solvent- and Mechanical-Stimuli
L.H. Foianesi-Takeshige, X.-L. Pei, P. Zhao, H. Ube, Z. Lei, M. Ehara, M. Shionoya
Adv. Opt. Mater. 11, 2301650 (2023). (Inside Back Cover)
DOI: 10.1002/adom.202301650
Control of Functionalized Single-Walled Carbon Nanotube Photoluminescence via Competition between Thermal Rearrangement and Elimination
Y. Maeda, R. Morooka, P. Zhao, M. Yamada, M. Ehara
Chem. Commun. 59, 11648-11651 (2023).(Front Cover)
DOI: 10.1039/D3CC02965D
Selective Emergence of Photoluminescence at Telecommunication Wavelengths from Cyclic Perfluoroalkylated Carbon Nanotubes
Y. Maeda, Y. Suzuki, Y. Konno, P. Zhao, N. Kikuchi, M. Yamada, M. Mitsuishi, A. T. H. Dao, H. Kasai, M. Ehara
Commun. Chem. 6, 159-1-10 (2023). (Press Release)
DOI: 10.1038/s42004-023-00950-1
・日本経済新聞：https://www.nikkei.com/article/DGXZRSP660097_R00C23A8000000/
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・Yahoo!ニュース Japan：
https://news.yahoo.co.jp/articles/cda7c0439c0d48e8a0043a0911c74c466f8a0340
Photoluminescence Control by Atomically Precise Surface Metallization of C-centered Hexagold(I) Clusters Using N-heterocyclic Carbenes
Z. Lei, P. Zhao, X-L. Pei, H. Ube, M. Ehara, M. Shionoya
Chem. Sci. 14, 6207-6215 (2023).
DOI: 10.1039/D3SC01976D (Front Cover)
Photoluminescence Properties of Single-Walled Carbon Nanotubes Influenced by the Tether Length of Reagents with Two Reactive Sites
Y. Konno, R. Morooka, T. Morishita, P. Zhao, N. Miyasaka, K. Ono, A. Noda, D. Uchida, R. Iwasaki, M. Yamada, M. Ehara, Y. Maeda
Chem. Eur. J. 29, e202300766 (2023).
DOI: 10.1002/chem.202300766
Theoretical Insights into the Support Effect on the NO Activation over Platinum-Group Metal Catalysts
P. Zhao, M. Ehara
J. Chem. Phys. 158, 134701 (2023).
DOI: 10.1063/5.0145586
Controlling Near-Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Substituent Effect in the Stepwise Chemical Functionalization
Y. Maeda, R. Morooka, P. Zhao, D. Uchida, Y. Konno, M. Yamada, M. Ehara
J. Phys. Chem. C. 127, 2360–2370 (2023).
DOI: 10.1021/acs.jpcc.2c06153 (Cover)
Synergetic Surface Modification of Tin-Lead Perovskite Solar Cells
S. Hu, P. Zhao, K. Nakano, R. D. J. Oliver, J. Pascual, J. A. Smith, T. Yamada, M. A. Truong, R. Murdey, N. Shioya, T. Hasegawa, M. Ehara, M. B. Johnston, K. Tajima, Y. Kanemitsu, H. J. Snaith, A. Wakamiya
Advanced Materials, 35, 2208320 (2023).
DOI: 10.1002/adma.202208320
Understanding Electronic Structures, Chemical Bonding, and Fluxional Behavior of Lu2@C2n (2n = 76 - 88) by a Theoretical Study
Y. Shui, G. Pei, P. Zhao, M. Xiong, S. Li, M. Ehara, T. Yang
J. Chem. Phys. 157, 184306 (2022).
DOI: 10.1063/5.0100652
Inverse Design of Molecule-Metal Nanoparticle Systems Interacting with Light for the Desired Photophysical Properties
T. Shiraogawa, G. Dall’Osto, R. Cammi, M. Ehara, S. Corni
Phys. Chem. Chem. Phys. 24, 22768-22777 (2022). (Open Access)
DOI: 10.1039/d2cp02870k
Surface Modification of MCr2O4 (M = Mg and Zn) by Cu-Doping: Theoretical Prediction and Experimental Observation of Enhanced Catalysis for CO Oxidation
P. Zhao, K. Ueda, R. Sakai, M. Ehara, A. Satsuma, S. Sakaki
Appl. Sur. Sci. 605, 154681 (2022).
DOI: 10.1016/j.apsusc.2022.154681
N-Heterocyclic Carbene-based C-centered Au(I)-Ag(I) Clusters with Intense Phosphorescence and the Organelle-selective Translocation in Cells
Z. Lei, M. Endo, H. Ube, T. Shiraogawa, P. Zhao, K. Nagata, X.-L. Pei, T. Eguchi, T. Kamachi, M. Ehara, T. Ozawa, M. Shionoya
Nature Commun. 13, 4288-1-9 (2022). (Press Release)
DOI: 10.1038/s41467-022-31891-3
・Editor’s Highlights
・日本経済新聞：https://www.nikkei.com/article/DGXZRSP638039_Z00C22A8000000/
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Substrate-Specific Activation and Long-Range Olefin Migration Catalysis at the Pd Centers in a Porous Metal-Macrocycle Framework
M. Han, S. Tashiro, T. Shiraogawa, M. Ehara, M. Shionoya
Bull. Chem. Soc. Jpn. 95, 1303-1307 (2022).(Selected Paper)
DOI: 10.1246/bcsj.20220185
Cluster-Geometry-Associated Metal-Metal Bonding in Trimetallic Carbide Clusterfullerenes
S. Hu, P. Zhao, B. Li, P. Yu, L. Yang, M. Ehara, P. Jin, T. Akasaka, X. Lu
Inorg. Chem., 61, 11277–11283 (2022).
DOI: 10.1021/acs.inorgchem.2c01399
Self-regulated Pathway-dependent Chirality Control of Silver Nanoclusters
T. Nakashima, R. Tanibe, H. Yoshida, M. Ehara, M. Kuzuhara, T. Kawai
Angew. Chem. Int. Ed. 61, e202208273-1-8 (2022).
DOI: 10.1002/anie.202208273
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
J. Yin, M. Ehara, S. Sakaki
Phys. Chem. Chem. Phys. 24, 10420-10438 (2022).
DOI: 10.1039/d2cp00578f
Asymmetric Twisting of C-centered Octahedral Gold(I) Clusters by Chiral N-heterocyclic Carbene Ligation
X.-L. Pei, P. Zhao, H. Ube, Z. Lei, K. Nagata, M. Ehara, M. Shionoya
J. Am. Chem. Soc. 144, 2156–2163 (2021).
DOI:10.1021/jacs.1c10450
Enhanced Oxygen Reduction Activity of Size-Selected Platinum Subnanocluster Catalysts: Ptn (n=3-9)
A. Ohnuma, K. Takahashi, H. Tsunoyama, T. Inoue, P. Zhao, A. Velloth, M. Ehara, N. Ichikuni, M. Tabuchi, A. Nakajima
Catal. Sci. Tech. 12, 1400-1407 (2022). (Back Cover) .
DOI:10.1039/D1CY00573A
Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels
P. Zhao, M. Ehara, A. Satsuma, S. Sakaki
J. Phys. Chem. C, 125, 25983-26002 (2021).
DOI: 10.1021/acs.jpcc.1c06760
Origin of the Aggregation-Induced Phosphorescence of Platinum(II) Complexes: The Role of the Metal–Metal Interactions on Emission Decay in the Crystalline State
R. Inoue, T. Naota, M. Ehara
Chem. Asian J. 16, 3129-3140 (2021).(Front Cover)
DOI: 10.1002/asia.202100887
A Comparative Study of [Ag11(iPrS)9(dppb)3]2+ and [Ag15S(sBuS)12(dppb)3]+: Templating effect on Structure and Photoluminescence
Y.-L. Shen, P. Zhao, J. Jin, J. Han, C. Liu, Z. Liu, M. Ehara, Y.-P. Xie, X. Lu
Dalton Trans., 50, 10561-10566 (2021).
DOI: 10.1039/D1DT01111A
Facet-Dependent Catalytic Activity of Anatase TiO2 for the Selective Catalytic Reduction of NO with NH3: A Dispersion-Corrected Density Functional Theory Study
A. Junkaew, M. Ehara, L. Huang, S. Namuangruk
Appl. Catal. A, 623, 118250 (2021).
DOI: 10.1016/j.apcata.2021.118250
Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism
J. Kodchasee, C. Chanloi, P. Khemthong, B. Uapipatanakul, M. Ehara, K. Bobuatong
Catalysts, 11, 720-1-14 (2021).
DOI: 10.3390/catal11060720
The Emergence of Intense Near-infrared Photoluminescence by Photoactivation of Silver Nanoclusters
W. Ishii, S. Katao, Y. Nishikawa, Y. Okajima, A. Hatori, M. Ehara, T. Kawai, T. Nakashima
Chem. Commun., 57, 6483-6486 (2021).
DOI: 10.1039/D1CC02119B
Lifetimes of Be32̶ and Mg32̶ Cluster Dianions
J. U. Davis, Jr., Q.M. Phung, T. Yanai, M. Ehara, T. Sommerfeld
J. Phys. Chem. A, 125, 3579–3588 (2021)
DOI: 10.1021/acs.jpca.1c00770
Attenuated Total ReflectionaFar-Ultraviolet Spectroscopy and Quantum Chemical Calculations of the Electronic Structure of the Top Surface and Bulk of Polyethylenes with Different Crystallinities
Y. Morisawa, E. Tanimura, M. Ehara, H. Sato
Appl. Spectrosc., 75, 971-979 (2021).
DOI: 10.1177/00037028211013425
Theoretical Study of NO Dissociative Adsorption onto 3d Metal Particles M55 (M = Fe, Co, Ni, and Cu): Relation between the Reactivity and Position of the Metal Element in the Periodic Table
N. Takagi, M. Ehara, S. Sakaki
ACS Omega 6, 4888-4898 (2021).
DOI: 10.1021/acsomega.0c05838
Oxidation and Storage Mechanisms for Nitrogen Oxides on Variously Terminated (001) Surfaces of SrFeO3−δ and Sr3Fe2O7−δ Perovskites
A. Takamatsu, K. Tamai, S. Hosokawa, T. Tanaka, M. Ehara, R. Fukuda
ACS Appl. Mater. Interface 13, 7216-7226 (2021).
DOI: 10.1021/acsami.0c20724
Lithium-Bromine Exchange Reaction on C60: First Theoretical Proposal of Stable Singlet Fullerene Carbene without Heteroatom
M. Li, Y. Zhao, K. Yuan, Y. Han, J. Zhang, Y. Wu, M. Ehara, S. Nagase, X. Zhao
Org. Chem. Frontier 6, 1551-1562 (2021).
DOI: 10.1039/D0QO01589J
AFX Zeolite for Use as a Support of NH3-SCR Catalyst Mining through AICE Joint Research Project of Industries-Academia-Academia
M. Ogura, Y. Shimada, T. Ohnishi, N. Nakazawa, Y. Kubota, T. Yokoi, M. Ehara, K. Shimizu, N. Tsunoji
Catalysts, 11, 163-1-13 (2021).
DOI: 10.3390/catal11020163
Selective Catalytic Reduction of NO with NH3 over Cu-Exchanged CHA, GME, and AFX Zeolites: A DFT Study
P. Zhao, B. Boekfa, K. Shimizu, M. Ogura, M. Ehara
Catal. Sci. Tech. 11, 1780-1790 (2021).
DOI: 10.1039/d0cy02342f (Open Access)
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)
S. Xu, M. Li, G. Pei, P. Zhao, X. Zhao, G. Wu, C. Kong, Z. Yang, M. Ehara, T. Yang
J. Phys. Chem. A, 125, 721-730 (2021).
DOI: 10.1021/acs.jpca.0c07402
Mechanistic Studies on Photoinduced Catalytic Olefin Migration Reactions at the Pd(II) Centers of a Porous Crystal, Metal-Macrocycle Framework
H. Yonezawa, T. Shiraogawa, M. Han, S. Tashiro, M. Ehara, M. Shionoya
Chem. Asian J. 16, 202-206 . (2021).(Front Cover)
DOI: 10.1002/asia.202001306
Theoretical Insight into Oxidation Catalysis of Chromite Spinel MCr2O4 (M=Mg, Co, Cu, and Zn): Volcano Plot for Oxygen-vacancy Formation and Catalytic Activity
P. Zhao, M. Ehara, A. Satsuma, S. Sakaki
J. Catal. 393, 30-41 (2021).
DOI: 10.1016/j.jcat.2020.11.006
Substitution Effect on the Nonradiative Decay and trans → cis Photoisomerization route: A Guideline to Develop Efficient Cinnamate Based Sunscreens
S. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata
Phys. Chem. Chem. Phys. 23, 834-845 (2021).
DOI: 10.1039/D0CP04402D (Front Cover)
Deep Learning Enabled Inorganic Material Generator (DING)
Y. Pathak, K.S. Juneja, G. Varma, M. Ehara, U. Deva Priyakumar
Phys. Chem. Chem. Phys. 22, 26935-26943 (2020).
DOI: 10.1039/D0CP03508D
Stabilities, Electronic Structures and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN-, or NO+)
G. Pei, P. Zhao, S. Xu, X. Zhao, C. Kong, Z. Yang, M. Ehara, T. Yang
ChemistryOpen 9, 1195-1201 (2020).
DOI: 10.1002/open.202000248
Resonant States in Cyanogen NCCN
R. Nag, R. Čurík, M. Tarana, M. Polášek, M. Ehara, T. Sommerfeld, J. Fedor
Phys. Chem. Chem. Phys. 22, 23141-23147 (2020).
DOI: 10.1039/D0CP03333B
Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer
Y.-X. Zhao, K. Yuan, Y.-B. Han, M.-Y. Li, M. Ehara, X. Zhao
Inorg. Chem. 59, 12650-12658 (2020).
DOI: 10.1021/acs.inorgchem.0c01756
Covalent Interactions Depended on the Distances between Metals and Fullerenes for Thermodynamically Stable M@C78 (M = La, Ce, and Sm)
M.-Y. Li, Y.-X. Zhao, Y.-B. Han, K. Yuan, K.-N. Zhang, Y.-Q. Chen, M. Ehara, S. Nagase, X. Zhao
Inorg. Chem. Frontier, 7, 2538-2547 (2020).
DOI: 10.1039/D0QI00428F
Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature
R. N. Dhital, K. Nomura, Y. Sato, S. Haesuwannakij, M. Ehara, H. Sakurai
Bull. Chem. Soc. Jpn. 93, 1180-1185 (2020).
DOI:10.1246/bcsj.20200112
Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach
T. Shiraogawa, M. Ehara
J. Phys. Chem. C 124, 13329-13337 (2020).
DOI: 10.1021/acs.jpcc.0c01730 (Supplementary Journal Cover)
Impact of Enantiomeric Ligand Composition on the Photophysical Properties of Chiral Ag29 Nanoclusters
H. Yoshida, J. Kumar, M. Ehara, Y. Okajima, F. Asanoma, T. Kawai, T. Nakashima
Bull. Chem. Soc. Jpn. 93, 834-840 (2020).
DOI: 10.1246/bcsj.20200089 (Selected Paper)
Propene Oxidation Catalysis and Electronic Structure of M55 Particle (M= Pd or Rh): Differences and Similarities between Pd55 and Rh55
B. Zhu, M. Ehara, S. Sakaki
Phys. Chem. Chem. Phys. 22, 11783-11796 (2020).
DOI: 10.1039/d0cp00169d (Inside Front Cover)
Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications
Q. M. Phung, Y. Komori, T. Yanai, T. Sommerfeld, M. Ehara
J. Chem. Theory Comput. 16, 2606-2616 (2020).
DOI: 10.1021/acs.jctc.9b01032
DFT/TD-DFT Investigation on the Photoinduced Electron Transfer of Diruthenium and Viologen Complexes
M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua
J. Lumin. 222, 117121-1-9 (2020).
DOI: 10.1016/j.jlumin.2020.117121
Potential Molecular Semiconductor Devices: Cyclo-Cn (n = 10 and 14) with Higher Stabilities and Aromaticities than Acknowledged Cyclo-C18
M.-Y. Li, Z.-B. Gao, Y.-B. Han, Y.-X. Zhao, K. Yuan, S. Nagase, M. Ehara, X. Zhao
Phys. Chem. Chem. Phys. 22, 4823-4831 (2020).
DOI: 10.1039/D0CP00167H
Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium–Gold Alloy Catalyst
T. Sadhukhan, A. Junkaew, P. Zhao, H. Miura, T. Shishido, M. Ehara
Organometallics, 39, 528-537 (2020).
DOI: 10.1021/acs.organomet.9b00745(Supplementary Journal Cover)
Time-Dependent Density Functional Theory Investigation of Excited State Intramolecular Proton Transfer in Tris(2-hydroxyphenyl)triazasumanene
S. Sartyoungkul, M. Ehara, H. Sakurai
J. Phys. Chem. A, 124, 1227-1234 (2020).
DOI: 10.1021/acs.jpca.9b10340
Enantioseparation and Chiral Induction in Ag29 Nanoclusters with Intrinsic Chirality
H. Yoshida, M. Ehara, U. Deva Priyakumar, T. Kawai, T. Nakashima
Chem. Sci. 11, 2394-2400 (2020).
DOI: 10.1039/c9sc05299b
Crystallographic Characterization of Er2C2@C80-88: Cluster Stretching with Cage Elongation
S. Hu, P. Zhao, W. Shen, M. Ehara, Y. Xie, T. Akasaka, X. Lu
Inorg. Chem. 59, 1940-1946 (2020).
DOI:10.1021/acs.inorgchem.9b03269
Theoretical Investigation of the Key Roles in Fullerene-Formation Mechanisms: Enantiomer and Enthalpy
M.-Y. Li, Y.-X. Zhao, Y.-B. Han, K. Yuan, S. Nagase, M. Ehara, X. Zhao
ACS Applied Nano Materials, 3, 547-554 (2020).
DOI: 10.1021/acsanm.9b02110
Theoretical Study on 31P NMR Chemical Shifts of Phosphorus-Modified CHA Zeolites
P. Zhao, B. Boekfa, T. Nishitoba, N. Tsunoji, T. Sano, T. Yokoi, M. Ogura, M. Ehara
Micropor. Mesopor. Mat., 294, 109908 (2020).
DOI: 10.1016/j.micromeso.2019.109908
Reaction Mechanism, Norbornene and Ligand Effects, and Origins of Meta-Selectivity of Pd/Norbornene-Catalyzed C–H Activation
T. Yang, C. Kong, S. Yang, Z. Yang, S. Yang, M. Ehara
Chem. Sci., 11, 113-125 (2020).
DOI: 10.1039/c9sc04720d
Thermodynamic Control of Quantum Defects on Single-Walled Carbon Nanotubes
Y. Maeda, H. Murakoshi, H. Tambo, P. Zhao, K. Kuroda, M. Yamada, X. Zhao, S. Nagase, M. Ehara
Chem. Commun. 55, 13757-13760 (2019).
DOI: 10.1039/c9cc05623h
New Insight into U@C80: Missing U@D3(31921)-C80 and Nuanced Enantiomers of U@C1(28324)-C80
Y.-X. Zhao, M.-Y. Li, P. Zhao, M. Ehara, X. Zhao
Inorg. Chem. 58, 14159-14166 (2019).
DOI: 10.1021/acs.inorgchem.9b02196
Enhanced Oxygen Reduction Activity of Platinum Subnanocluster Catalysts through Charge Redistribution
H. Tsunoyama, A. Ohnuma, K. Takahashi, A. Velloth, M. Ehara, N. Ichikuni, M. Tabuchi, A. Nakajima
Chem. Commun. 55, 12603-12606 (2019).
DOI: 10.1039/c9cc06327g
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
S. Hu, W. Shen, P. Zhao, T. Xu, Z. Slanina, M. Ehara, X. Zhao, Y. Xie, T. Akasaka, X. Lu
Nanoscale, 11, 17319-17326 (2019).
DOI: 10.1039/C9NR06466D
Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc 3 X@C 80 (X = C, N, and O)
Y.-X. Zhao, M.-Y. Li, R-S. Zhao, K. Yuan, P. Zhao, M. Ehara, S. Nagase, X. Zhao
J. Comput. Chem. 40, 2730-2738 (2019).
DOI: 10.1002/jcc.26049
In-Depth Theoretical Probe into Novel Mixed-Metal Uranium-Based Endohedral Clusterfullerenes Sc2UX@Ih(31924)-C80 (X = C, N)
Y.-X. Zhao, K. Yuan, M.-Y. Li, M. Ehara, X. Zhao
Inorg. Chem., 58, 10769-10777 (2019).
DOI: 10.1021/acs.inorgchem.9b00996
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
N. Takagi, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki
J. Phys Chem. A, 123, 7021-7033 (2019).
DOI: 10.1021/acs.jpca.9b04069
Theoretical Insight into Configurational Selectivity of Functionalized Single-Walled Carbon Nanotubes Based on the Clar Sextet Theory
P. Zhao, Y. Maeda, M. Ehara
J. Phys Chem. C, 123, 18629-18637 (2019)
DOI: 10.1021/acs.jpcc.9b03655 (Supplementary Journal Cover)
The Direct Observation of the Doorway 1nπ* State of Methylcinnamate and Hydrogen- Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens
S. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata
Phys. Chem. Chem. Phys. 21, 19755-19763 (2019).
DOI: 10.1039/C9CP02914A (Back Cover)
Crystallographic Characterization of Er3N@C2n (2n = 80, 82, 84, 88): The Importance of a Planar Er3N Cluster
S. Hu, P. Zhao, W. Shen, P. Yu, W. Huang, M. Ehara, Y. Xie, T. Akasaka, X. Lu
Nanoscale, 11, 13415-13422 (2019).
DOI: 10.1039/C9NR04330F
Light-Driven Molecular Switch for Reconfigurable Spin Filters
M. Suda, Y. Thathong, V. Promarak, H. Kojima, M. Nakamura, T. Shiraogawa, M. Ehara, H. M. Yamamoto
Nature Commun. 10, 2455 (2019).
DOI: 10.1038/s41467-019-10423-6
Influence of Local Strain Caused by Cycloaddition on the Band Gap Control of Functionalized Single-Walled Carbon Nanotubes
Y. Maeda, K. Kuroda, H. Tambo, H. Murakoshi, Y. Konno, M. Yamada, P. Zhao, X. Zhao, S. Nagase, M. Ehara
RSC Adv. 9, 13998-14003 (2019).
DOI: 10.1039/c9ra02183c
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
G. Hamasaka, H. Tsuji, M. Ehara, Y. Uozumi
RSC Adv. 9, 10201-10210 (2019).
DOI: 10.1039/c9ra01468c
Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines
T. Shiraogawa, M. Ehara
ChemPhotoChem 3, 707-718 (2019).
DOI: 10.1002/cptc.201900064
High Turnover Frequency CO–NO Reactions over Rh Overlayer Catalysts: A Comparative Study Using Rh Nanoparticles
H. Yoshida, K. Koizumi, M. Boero, M. Ehara, S. Misumi, A. Matsumoto, Y. Kuzuhara, T. Sato, J. Ohyama, M. Machida
J. Phys. Chem. C 123, 6080-6089 (2019).
DOI: 10.1021/acs.jpcc.9b0038
Catalysis of Cu Cluster for NO Reduction by CO: Theoretical Insight into the Reaction Mechanism
N. Takagi, K. Ishimura, H. Miura, T. Shishido, R. Fukuda, M. Ehara, S. Sakaki
ACS Omega, 4, 2596-2609 (2019).
DOI: 10.1021/acsomega.8b02890
Heat-Resistant Properties in the Phosphorescence of Trans‐Bis[β‐(Iminomethyl)Aryloxy]Platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms
R. Inoue, M. Naito, M. Ehara, T. Naota
Chem. Eur. J, 25, 3650-3661 (2019).
DOI: 10.1002/chem.201805785
Control of Near Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Functionalization with Dendrons
Y. Maeda, Y. Konno, M. Yamada, P. Zhao, X. Zhao, M. Ehara, S. Nagase
Nanoscale, 10, 23012-23017 (2018).
DOI: 10.1039/c8nr07983h
Preferential Photoreaction in a Porous Crystal, Metal–Macrocycle Framework: Pd^II-Mediated Olefin Migration over [2+2] Cycloaddition
H. Yonezawa, S. Tashiro, T. Shiraogawa, M. Ehara, R. Shimada, T. Ozawa, M. Shionoya
J. Am. Chem. Soc. 140, 16610-16614 (2018).
DOI: 10.1021/jacs.8b08534
Lewis Acid Catalysis of Nb2O5 for Reactions of Carboxylic Acid Derivatives in the Presence of Basic Inhibitors
S. M. A. H. Siddiki, M. N. Rashed, M. A. Ali, T. Toyao, P. Hirunsit, M. Ehara, K. Shimizu
ChemCatChem, 11, 383-396 (2019).
DOI: 10.1002/cctc.201801239.
Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics
M. Ehara, U. Deva Priyakumar
Chem. Record, 19, 947-959 (2019).
DOI: 10.1002/tcr.201800177
Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of a Hard Base
P. Hirunsit, T. Toyao, S. M. A. H. Siddiki, K. Shimizu, M. Ehara
ChemPhysChem. 19, 2848-2857 (2018).
DOI: 10.1002/cphc.201800723(Front Cover p. 2804, Cover Profile p. 2809)
Electronic Processes in NO Dimerization on Ag and Cu Clusters: DFT and MRMP2 Studies
N. Takagi, M. Nakagaki, K. Ishimura, R. Fukuda, M. Ehara, S. Sakaki
J. Comput. Chem. 40, 181-190 (2019). (Prof. K. Morokuma issue)
DOI: 10.1002/jcc.25568
Photophysical Properties of Fluorescent Imaging Biological Probes of Nucleic Acids: SAC-CI and TD-DFT Study
T. Shiraogawa, G. Candel, R. Fukuda, I. Ciofini, C. Adamo, A. Okamoto, M. Ehara
J. Comput. Chem. 40, 127-134 (2019). (Prof. K. Morokuma issue)
DOI: 10.1002/jcc.25553
Mechanisms of NO-CO Reaction over Highly Dispersed Cuprous Oxide on γ-Alumina Catalyst Using a Metal-Support Interfacial Site in the Presence of Oxygen: Similarities to and Differences from Biological Systems
R. Fukuda, S. Sakai, N. Takagi, M. Matsui, M. Ehara, S. Sakaki, S. Hosokawa, T. Tanaka
Cat. Sci. Tech. 8, 3833-3845 (2018).
DOI: 10.1039/c8cy00080h.
Ni-catalyzed Dimerization and Hydroperfluoroarylation of 1,3-Dienes
T. Iwasaki, X. Min, A. Fukuoka, L. Zhu, R. Qiu, T. Yang, M. Ehara, A. Sudalai, N. Kambe
J. Org. Chem. in press.
DOI: 10.1021/acs.joc.8b01266
Silicon-Coordinated Nitrogen-Doped Graphene as a Promising Metal-Free Catalyst for N2O Reduction by CO: A Theoretical Study
A. Junkaew, S. Namuangruk, P. Maitarad, M. Ehara
RSC Adv. 8, 22322-22330 (2018).
DOI: 10.1039/c8ra03265c
Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate
S. Kinoshita, Y. Miyazaki, M. Shimada, Y. Onitsuka, H. Kohguchi, Y. Inokuchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Taketsugu, T. Ebata,
Phys. Chem. Chem. Phys. 20, 17583-17598 (2018).
DOI: 10.1039/C8CP00414E (Back Cover)
ESIPT Emission Behavior of Methoxy-Substituted 2-Hydroxyphenylbenzimidazole Isomers
K. Takagi, Y. Yamada, R. Fukuda, M. Ehara, D. Takeuchi
New J. Chem. 42, 5923-5928 (2018).
DOI: 10.1039/C8NJ00455B
Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water
T. Sommerfeld, J. B. Melugin, M. Ehara
J. Phys. Chem. A. 122, 2580-2586 (2018)
DOI: 10.1021/acs.jpca.7b12669
Theoretical Insights into Monometallofullerene Th@C76: Strong Covalent Interaction between Thorium and the Carbon Cage
P. Zhao, X. Zhao, M. Ehara
Inorg. Chem. 57, 2961-2964 (2018).
DOI: 10.1021/acs.inorgchem.7b03114
Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems
T. Shiraogawa, M. Ehara, S. Jurinovich, L. Cupellini, B. Mennucci,
J. Comput. Chem.39, 931-935 (2018).
DOI: 10.1002/jcc.25169
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
T. Iwasaki, A. Fukuoka, W. Yokoyama, X. Min, I. Hisaki, T. Yang, M. Ehara, H. Kuniyasu, N. Kambe,
Chem. Science 9, 2195-2211 (2018).
DOI:10.1039/C7SC04675H
Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π‑Conjugated Benzimidazole Compounds: Inﬂuence of Structural Rigidiﬁcation by Ring Fusion
K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, H. Masu,
J. Org. Chem., 82, 12173-12180 (2017).
DOI: 10.1021/acs.joc.7b01967.
Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96
R. Zhao, K. Yuan, S. Zhao, X. Zhao, M. Ehara,
Inorg. Chem., 56, 11883-11890 (2017).
DOI: 10.1021/acs.inorgchem.7b01833.
Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70
R. Zhao, K. Yuan, S. Zhao, M. Ehara, S. Nagase, J. M. Poblet, X. Zhao,
J. Phys. Chem. C, 121, 20481-20488 (2017).
DOI: 10.1021/acs.jpcc.7b06111.
Theoretical Insight into Sc2C76: Carbide Clusterfullerene Sc2C2@C74 versus Dimetallofullerene Sc2@C76
P. Zhao, X. Zhao, M. Ehara,
Inorg. Chem. 56, 10195-10203 (2017).
DOI: 10.1021/acs.inorgchem.7b00760
Intramolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study
K. Bobuatong, H. Sakurai, M. Ehara,
ChemCatChem, 9, 4490-4500 (2017).
DOI: 10.1002/cctc.201700839. (Front Cover p. 4448, Cover Profile p. 4450)
Synthesis and Optical Properties of Fused π-Conjugated Imidazole Compounds
K. Takagi, K. Ito, Y. Yamada, T. Nakashima, R. Fukuda, M. Ehara, D. Takeuchi,
Chem. Lett. 46, 1372–1375 (2017).
DOI: 10.1246/cl.170569.
Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure
T. Yang, R. Fukuda, R. Cammi, M. Ehara,
J. Phys. Chem. A, 121, 4363–4371 (2017).
DOI: 10.1021/acs.jpca.7b02805
Core-Shell Versus Other Structures in Binary Cu38-nMn Nanoclusters (M = Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au; n = 1, 2, and 6): Theoretical Insight into Determining Factors
N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, M. Ehara, S. Sakaki,
J. Phys. Chem. C, 121, 10514-10528 (2017).
DOI: 10.1021/acs.jpcc.6b13086
Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis
T. Sommerfeld, J. B. Melugin, P. Hamal, M. Ehara,
J. Chem. Theory Comput. 13, 2550–2560 (2017).
DOI: 10.1021/acs.jctc.6b01228
A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni)
T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara,
ChemCatChem, 9, 1222-1229 (2017).
DOI: 10.1002/cctc.201601713
Top 20 most downloaded paper in July 2016-June 2018.
Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surfaces: An Excited State Proton Transfer Reaction as Case Study
M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini,
J. Comput. Chem. 38, 1084–1092 (2017).
DOI: 10.1002/jcc.24780
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
T. Yang, M. Ehara,
J. Org. Chem.82, 2150-2159 (2017).
DOI: 10.1021/acs.joc.6b02957
Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO–LUMO Gap
Y. Morisawa, S. Tachibana, A. Ikehata, T. Yang, M. Ehara, Y. Ozaki,
ACS Omega, 2, 618-625 (2017).
DOI: 10.1021/acsomega.6b00539.
>Structures of Bimetallic Copper–Ruthenium Nanoparticles: Incoherent Interface and Surface Active Sites for Catalytic Nitric Oxide Dissociation
R. Fukuda, N. Takagi, S. Sakaki, M. Ehara,
J. Phys. Chem. C. 121, 300-307 (2017).
DOI: 10.1021/acs.jpcc.6b09280
Probing the Electronic Structures of COn (n = 1–5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations
T. Yang, M. Ehara,
Phys. Chem. Chem. Phys. 19, 3679-3687 (2017).
DOI: 10.1039/C6CP06785A
Low-lying π* Resonances Associated with Cyano Groups: A CAP/SAC-CI Study
M. Ehara, Y. Kanazawa, T. Sommerfeld,
Chem. Phys. 482, 169-177 (2017). (special issue for 70th birthday of L. S. Cederbaum)
DOI: 10.1016/j.chemphys.2016.09.033
Multi-step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens
K. Yamazaki, Y. Miyazaki, Y. Harabuchi, T. Taketsugu, S. Maeda, Y. Inokuchi, S. Kinoshita, M. Sumida, Y. Onitsuka, H. Kohguchi, M. Ehara, T. Ebata,
J. Phys. Chem. Lett. 7, 4001–4007 (2016).
DOI: 10.1021/acs.jpclett.6b01643.
Regioselectivity of Sc2C2@C3v(8)-C82: Role of the Sumanene-Type Hexagon in Diels-Alder Reaction
P. Zhao, X. Zhao, M. Ehara,
J. Org. Chem. 81, 8169-8174 (2016).
DOI: 10.1021/acs.joc.6b00947
Sc3N@Cs(39715)-C82: a Missing Isomer Linked to Sc3N@C2v(39718)-C82 by a Single Step Stone-Wales Transformation
W.-J. Guan, P. Zhao, Q.-Z. Li, S. Nagase, M. Ehara, X. Zhao
RSC Adv. 6, 75588-75593 (2016).
DOI: 10.1039/c6ra12774f.
Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone
A. Gupta, B. Boekfa, H. Sakurai, M. Ehara, U. Deva Priyakumar
J. Phys. Chem. C, 120, 17454–17464 (2016).
DOI: 10.1021/acs.jpcc.6b05097
Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes
Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl,
ChemPhysChem, 19, 3010-3022 (2016).
DOI: 10.1002/cphc.201600633
Mechanism of Ullmann Coupling Reaction of Chloroarene on Au/Pd Alloy Nanocluster: A DFT Study
J. Meeprasert, S. Namuangruk, B. Boekfa, R.N. Dhital, H. Sakurai, M. Ehara,
Organometallics, 35, 1192–1201 (2016).
DOI: 10.1021/acs.organomet.5b01009.
Electronic Excitation and Ionization Behavior of N-hydroxypyridine-2(1H)-thione and its Deprotonated Anion in a Polarizable Medium Studied Using Quantum Chemical Computations
R. Fukuda, M. Ehara,
Theor. Chem. Acc. 135, 105 (2016).
DOI: 10.1007/s00214-016-1870-4
Ability of Density Functional Theory Methods to Accurately Model the Reaction Energy Pathways of the Oxidation of CO on Gold Cluster: A Benchmark Study
S. Gurtu, S. Rai, M. Ehara, U. Deva Priyakumar,
Theor. Chem. Acc. 135, 93 (2016).
DOI: 10.1007/s00214-016-1852-6
Low-lying π* Resonances of Standard and Rare DNA or RNA Bases Studied by the Projected CAP/SAC-CI Method
Y. Kanazawa, M. Ehara, T. Sommerfeld,
J. Phys. Chem. A, 120, 1545-1553 (2016).
DOI: 10.1021/acs.jpca.5b12190
Warning to Theoretical Structure Elucidation of EndoHedral Metallofullerenes
R. Zhao, Y. Guo, P. Zhao, M. Ehara, S. Nagase, X. Zhao,
J. Phys. Chem. C 120, 1275-1283 (2016).
DOI: 10.1021/acs.jpcc.5b09403
Projected CAP/SAC-CI Method with Smooth Voronoi Potential for Calculating Resonance States
M. Ehara, R. Fukuda, T. Sommerfeld,
J. Comput. Chem. 37, 242-249 (2016).
DOI: 10.1002/jcc.24010 (Festschrift in Memory of Paul von Schleyer)
Coumarin-Based Donor-π-Acceptor Organic Dyes for a Dye-Sensitized Solar Cell: Photophysical Properties and Electron Injection Mechanism
S. Namuangruk, S. Jungsuttiwong, N. Kungwan, V. Promarak, T. Sudyoadsuk, B. Jansang, M. Ehara,
Theor. Chem. Acc.135, 14 (2015). (special issue on Health & Energy from the Sun: a Computational Perspective)
DOI: 10.1007/s00214-015-1769-5
Methane Activation on Fe- and FeO-Embedded Graphene and Boron Nitride Sheet: Role of Atomic Defects in Catalytic Activities
S. Impeng, P. Khongpracha, J. Sirijaraensre, B. Jansang, M. Ehara, J. Limtrakul,
RSC advances, 5, 97918-97927 (2015).
DOI: 10.1039/C5RA17984J
Gold/Palladium Alloy for Carbon-Halogen Bond Activation: An Unprecedented Halide Dependence
R.N. Dhital, K. Bobuatong, M. Ehara, H. Sakurai,
Chem. -Asian J. 10, 2669-2676 (2015).
DOI: 10.1002/asia.201500722
Complex Absorbing Potential with Voronoi Isosurfaces Wrapping Perfectly Around Molecules
T. Sommerfeld, M. Ehara,
J. Chem. Theory Comput. 11, 4627-4633 (2015).
DOI: 10.1021/acs.jctc.5b00465
Gold/Palladium Bimetallic Nanoparticles for C-X Bond Activations: A Unique Effect of Gold
R. N. Dhital, M. Ehara, H. Sakurai,
J. Synth. Org. Chem., Jpn. 73(11), 1130-1140 (2015).
DOI: 10.5059/yukigoseikyokaishi.73.1130.
Nucleobases Tagged to Gold Nanoclusters Cause a Mechanistic Crossover in the Oxidation of CO
S. Rai, M. Ehara, U. Deva Priyakumar,
Phys. Chem. Chem. Phys. 17, 24275-24281 (2015).
DOI: 10.1039/c5cp04273a
Mechanism of the Aerobic Homocoupling of Phyenylboronic Acid on Au20-: A DFT Study
S. Karanjit, M. Ehara, H. Sakurai,
Chem. -Asian J. 10, 2397-2403 (2015). (Inside Cover)
DOI: 10.1002/asia.201500535
Synthesis and Optical Properties of Imidazole and Benzimidazole-Based Fused π-Conjugated Compounds: Influence of Substituent, Counter Anion, and π-Conjugated System
K. Takagi, K. Kusafuka, Y. Ito, K. Yamauchi, K. Ito, R. Fukuda, M. Ehara,
J. Org. Chem. 80, 7172-7183 (2015).
DOI: 10.1021/acs.joc.5b01028
How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? Theoretical Study
N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima, M. Ehara, S. Sakaki,
J. Am. Chem. Soc. 137, 8593–8602 (2015).
DOI: 10.1021/jacs.5b04337
(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism
T. Yang, S. Nagase, T. Akasaka, J. M. Poblet, K. Houk, M. Ehara, X. Zhao,
J. Am. Chem. Soc. 137, 6820-6828 (2015).
DOI: 10.1021/jacs.5b01444
Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the SAC-CI Method: Confined Electronic Excited States of Furan as a Test Case
R. Fukuda, M. Ehara, R. Cammi,
J. Chem. Theory Comput. 11, 2063-2076 (2015).
DOI:10.1021/ct5011517
Exploring Excited States Using Time Dependent Density Functional Theory and Density Based Indexes
C. Adamo, T. Le Bahers, M. Savarese, L. Wilbraham, G. García, R. Fukuda, M. Ehara, N. Rega, I. Ciofini,
Coord. Chem. Rev. 304-305, 166-178 (2015).
DOI:10.1016j/j.ccr.2015.03.027
Short-Range Stabilizing Potential for Computing Energies and Lifetimes of Temporary Anions with Extrapolation Methods
T. Sommerfeld, M. Ehara,
J. Chem. Phys. 142, 034105-1-9 (2015).
DOI: 10.1063/1.4905560
Proton Induced Generation of rNHC Ru Complex
T. Fukushima, R. Fukuda, K. Kobayashi, G. F. Caramori, G. Frenking, M. Ehara, K. Tanaka,
Chem. -Eur. J. 21, 106-110 (2015).
DOI: 10.1002/chem.201404932
Experimental and Theoretical Study on the Excited-State Dynamics of ortho-, meta-, and para-Methoxy Methylcinnamate
Y. Miyazaki, K. Yamamoto, J. Aoki, T. Ikeda, Y. Inokuchi, M. Ehara, T. Ebata,
J. Chem. Phys. 141, 244313-1-12 (2014).
DOI: 10.1063/1.4904268
An Efficient Computational Scheme for Electronic Excitation Spectra of Molecules in SolutionUsing the Symmetry-Adapted Cluster–Configuration Interaction Method: the Accuracy of Excitation Energies and Intuitive Charge-Transfer Indices
R. Fukuda, M. Ehara,
J. Chem. Phys. 141, 154104 (2014).
DOI: 10.1063/1.4897561
Rydberg and π-π* Transitions in Film Surfaces of Various Kinds of Nylons Studied by Attenuated Total Reflection-Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations: Peak Shifts in the Spectra and Their Relation to Nylon Structure and Hydrogen Bondings
Y. Morisawa, M. Yasugana, H. Sato, R. Fukuda, M. Ehara, Y. Ozaki,
J. Phys. Chem. B. 118, 11855-11861 (2014).
DOI: 10.1021/jp5077005
C-Cl Bond Activation on Bimetallic Au/Pd Bimetallic Nanocatalysts Studied by Density Functional Theory and Genetic Algorithm Calculations
B. Boekfa, E. Pahl, N. Gaston, H. Sakurai, J. Limtrakul, M. Ehara,
J. Phys. Chem. C. 118, 22188-22196 (2014).
DOI: 10.1021/jp5074472
Efficiency of Perturbation-Selection and its Orbital Dependence in the SAC-CI Calculations for Valence Excitations of Medium-Size Molecules
R. Fukuda, M. Ehara,
J. Comput. Chem. 35, 2163-2176 (2014).
DOI: 10.1002/jcc.23729
Communication: Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3-
N. Bauman, J. A. Hansen, M. Ehara, P. Piecuch,
J. Chem. Phys. (communication), 141, 101102 (2014).
DOI: 10.1063/1.4894844
Halogen Exchange by Reaction of CpRu(PPh3)2Cl with MeC(O)X (X=Br, I) and Its Mechanistic Study
H. Kuniyasu, A. Sanagawa, T. Nakajima, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara,
J. Organometallic Chem. 769, 34-37 (2014).
DOI: 10.1016/j.jorganchem.2014.06.018
Benchmark Study on the Triplet Excited State Geometries and Phosphorescence of Heterocyclic Compounds: Comparison between TD-PBE0 and SAC-CI
D. Bousquet, R. Fukuda, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara,
J. Chem. Theo. Comp. 10, 3969-3979 (2014)
DOI: 10.1021/ct5003797
Electronic Transitions of Conformationally Controlled Tetrasilanes with Wide Range of SiSiSiSi Dihedral Angles
H. Tsuji, H.A. Forgarty, M. Ehara, R. Fukuda, D. Casher, K. Tamao, H. Nakatsuji, J. Michl,
Chem. Eur. J, 30, 9431-9441 (2014).
DOI: 10.1002/chem.201403495
Sumanenetrione Anions Generated by Electrochemical and Chemical Reduction
S. Higashibayashi, B. B. Shrestha, Y. Morita, M. Ehara, K. Ohkubo, S. Fukuzumi, H. Sakurai,
Chem. Lett. 43, 1297-1299 (2014)
DOI: 10.1246/cl.14035
Metal-porphyrin: a Potential Catalyst for N2O Direct Decomposition by TheoreticalReaction Mechanism Investigation
P. Maitarad, S. Namuangruk, D. Zhang, L. Shi, H. Li, B. Boekfa, L. Huang, M. Ehara,
Environmental Science & Technology. 48, 7101-7110 (2014).
DOI: 10.1021/es405767
Single Site Double Core Level Ionization of OCS
L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, R. Feifel,
Chem. Phys. 439, 111-116 (2014)
DOI: 10.1016/j.chemphys.2014.05.01
Cooperative H2 Activation at Ag Cluster/θ-Al2O3 Dual Perimeter Sites: A DFT Study
P. Hirunsit, K. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, M. Ehara,
J. Phys. Chem. C. 118, 7996-8006 (2014).
DOI: 10.1021/jp500079
Direct Oxidation of Methane to Methanol on Fe-O Modified Graphene,
S. Impeng, P. Khongpracha, C. Warakulwit, B. Jansang, J. Sirijaraensre, M.Ehara, J. Limtrakul,
RSC Advances. 4, 12572-12578 (2014).
DOI: 10.1039/C3RA47826
Electronic Excitation Spectra of Molecules in Solution Calculated Using the SAC-CI Method in the Polarizable Continuum Model with Perturbative Approach,
R. Fukuda, M. Ehara, R. Cammi,
J.Chem. Phys.140, 064114-1-15 (2014).
DOI: 10.1063/1.486475
Photophysical Properties and Photochemistry of the Substituted Cinnamates and Cinnamic Acidsfor UVB Blocking Function: Effect of Hydroxy, Nitro, and Fluoro Substitutionsat ortho-, meta- and para-Position,
M. Promkatkaew, S. Suramitr, T. Karpkird, S. Wanichweacharungrang, M. Ehara, S.Hannongbua,
Photochem. Photobiol. Sci. 13, 583-594 (2014).
DOI: 10.1039/C3PP50319
Iodine molecule for neutrino mass spectroscopy: ab initio calculation of spectral rate,
M. Tashiro, M. Ehara, S. Kuma, Y. Miyamoto, N. Sasao, S. Uetake, M. Yoshimura,
Prog. Theor. Exp. Phys. 013B02, 1-21(2014).
DOI: 10.1093/ptep/ptt118
N1s and O1s double ionization of the NO and N₂O molecules,
L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, K. Pernestål, and R. Feifel,
J. Chem. Phys. 140, 044309-1-9 (2014).
DOI: 10.1063/1.4853655
Electronic transitions in liquid amides studied by using attenuated total reflection far-ultraviolet spectroscopy and quantum chemical calculations,
Y. Morisawa, M. Yasunaga, R. Fukuda, M. Ehara, Y. Ozaki,
J. Chem. Phys. 139, 154301-1-9 (2013).
DOI: 10.1063/1.482438
Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density FunctionalTheory Calculations,
J.A. Hansen, M. Ehara, P. Piecuch,
J. Phys. Chem. A 117, 10416-10427 (2013).
DOI: 10.1021/jp403096
Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories,
R. Fukuda, M. Ehara,
Phys. Chem. Chem. Phys. 15, 17426-17434 (2013).
DOI: 10.1039/C3CP52636
Theoretical Study of the Electronic Excitations of Free-base Porphyrin-Ar2 van der Waals Complexes,
R. Fukuda, M. Ehara,
J. Chem. Phys. 139, 074303-1-10(2013).
DOI:10.1063/1.481827
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations,
M. Ehara, R. Fukuda, C. Adamo, I. Ciofini,
J. Comp. Chem. 34, 2498-2501 (2013).
DOI: 10.1002/jcc.2342
Facile Method of Halogen Exchange Method between Au(Cl)(L) and MeC(O)X (L = PPh₃ and IPr; X = Br and I) via σ-Bond Metathesis Supported by DFT Calculation,
A. Sanagawa, H. Kuniyasu, T. Iwasaki, N. Kambe, K. Bobuatong, M. Ehara,
Chem. Lett. 42, 831-832 (2013).
DOI: 10.1246/cl.130335
Excited State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study,
D. Bousquet, R. Fukuda, P. Maitarad, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara,
J. Chem. Theo. Comp. 9, 2368-2379 (2013).
DOI: 10.1021/ct400097b
Polarization and Site Dependence of Interatomic Relaxation Effects in Double Core Hole States,
M. Tashiro, N.V. Kryzhevoi, L.S. Cederbaum, M. Ehara,
J. Phys. B. 46, 164012-1-6 (2013) (special issue for XFEL).
DOI: 10.1088/0953-4075/46/16/16401
σ-Bond Metathesis between M–X and RC(O)X′ (M = Pt, Pd; X, X′ = Cl, Br, I): Facile Determination of the Relative ΔG Values of the Oxidative Additions of RC(O)X to an M(0) Complex, Evidence by Density Functional Theory Calculations, and Synthetic Applications,
H. Kuniyasu, A. Sanagawa, D. Nakane, T. Iwasaki, N. Kambe, K. Bobuatong, Y. Lu, M. Ehara,
Organometallics, 32, 2026-2032 (2013).
DOI: 10.1021/om400157
Theoretical Study on the Excited Electronic States of Coronene and Its π-Extended Molecules Using the Symmetry-Adapted Cluster-Configuration Interaction Method,
R. Fukuda, M. Ehara,
Bull. Chem. Soc. Jpn, 86, 445-451 (2013)(Selected Paper).
DOI: 10.1246/bcsj.2012031
Absorption and emission properties of various substituted cinnamic acids and cinnamates, based on TDDFT investigation,
M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua,
Int. J. Quantum Chem. 113, 542-554 (2013).
DOI: 10.1002/qua.2416
Mechanism of the aerobic oxidation of methanol to formic acid on Au-8(-): A DFT study,
S. Karanjit, K. Bobuatong, R. Fukuda, M. Ehara, H. Sakurai,
Int. J. Quantum Chem. 113, 428-436 (2013).
DOI: 10.1002/qua.2405
Linear response function approach for the boundary problem of QM/MM methods,
K. Ueda, S. Yamanaka et al.,
Int. J. Quantum Chem. 113, 336-341 (2013).
DOI: 10.1002/qua.2410
Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute-Solvent Interactions,
R. Fukuda, M. Ehara,
J. Chem. Theo. Comp. 9, 470-480 (2013).
DOI: 10.1021/ct300439
Low-Temperature Carbon-Chlorine Bond Activation by Bimetallic Gold/Palladium Alloy Nanoclusters: An Application to Ullmann Coupling,
R.N. Dhital, C. Kamonsatikul, E. Somsook, K. Bobuatong, M. Ehara, S. Karanjit, H. Sakurai,
J. Am. Chem. Soc. 134, 20250-20253 (2012). (Highlighted in Science, 2013, 339, Jan. 4 and Highlighted in JACS spotlight, J. Am. Chem. Soc. 2013, 135, 949).
DOI: 10.1021/ja309606
D-D-pi-A-Type Organic Dyes for Dye-Sensitized Solar Cells with a Potential for Direct Electron Injection and a High Extinction Coefficient: Synthesis, Characterization, and Theoretical Investigation,
S. Namuangruk, R. Fukuda, M. Ehara, J. Meeprasert, T. Khanasa, S. Morada, T. Kaewin, S. Jungsuttiwong, T. Sudyoadsuk, V. Promarak,
J. Phys. Chem. C 116, 25653-25663 (2012).
DOI: 10.1021/jp304489
Auger decay of molecular double core-hole and its satellite states: Comparison of experiment and calculation,
M. Tashiro, M. Nakano, M. Ehara, F. Penent, L. Andric, J. Palaudoux, K. Ito, Y. Hikosaka, N. Kouchi, P. Lablanquie,
J. Chem. Phys. 137, 224306-1-8 (2012).
DOI: 10.1063/1.4769777
Elucidating Electronic Transitions from sigma Orbitals of Liquid n- and Branched Alkanes by Far-Ultraviolet Spectroscopy and Quantum Chemical Calculations,
Y. Morisawa, S. Tachibana, M. Ehara, Y. Ozaki,
J. Phys. Chem. A. 116, 11957-11964 (2012).
DOI: 10.1021/jp307634
Interatomic Relaxation Effects in Double Core Ionization of Chain Molecules,
N.V. Kryzhevoi, M. Tashiro, M. Ehara, L.S. Cederbaum,
J. Chem. Phys. 137, 154316-1-10 (2012).
DOI: 10.1063/1.475907
Optical absorption and fluorescence of PRODAN in solution: Quantum chemical study based on the symmetry-adapted cluster-configuration interaction method,
R. Fukuda, R. Chidthong, R. Cammi, M. Ehara,
Chem. Phys. Lett. 552, 53-57 (2012).
DOI: 10.1016/j.cplett.2012.09.06
Electronic excitations of C-60 fullerene calculated using the ab initio cluster expansion method,
R. Fukuda, M. Ehara,
J. Chem. Phys. 137, 134304-1-7 (2012).
DOI: 10.1063/1.475706
CAP/SAC-CI method for calculating resonance states of metastable anions,
M. Ehara, T. Sommerfeld,
Chem. Phys. Lett. 537, 107-112 (2012).
DOI: 10.1016/j.cplett.2012.03.104
Comparative Study of (CN)-N-boolean AND and (NC)-C-boolean AND Type Cyclometalated Ruthenium Complexes with a NAD(+)/NADH Function,
S.K. Padhi, R. Fukuda, M. Ehara, K. Tanaka,
Inorg. Chem. 51, 8091-8102 (2012).
DOI: 10.1021/ic300449q
Photoisomerization and Proton-Coupled Electron Transfer (PCET) Promoted Water Oxidation by Mononuclear Cyclometalated Ruthenium Catalysts,
S.K. Padhi, R. Fukuda, M. Ehara, K. Tanaka,
Inorg. Chem. 51, 5386-5392 (2012).
DOI: 10.1021/ic300354
Nonradiative Decay Dynamics of Methyl 4-Hydroxycinnamate and Its Hydrated Complex Revealed by Picosecond Pump-Probe Spectroscopy,
D. Shimada, R. Kusaka, Y. Inokuchi, M. Ehara, T. Ebata,
Phys. Chem. Chem. Phys. 14, 8999-9005 (2012).
DOI: 10.1039/c2cp24056d
Excited states and electronic spectra of annulated dinuclear free-base phthalocyanines: A theoretical study on near-infrared-absorbing dyes
R. Fukuda, M. Ehara,
J. Chem. Phys. 136, 114304-1-15 (2012).
DOI: 10.1063/1.369296
Density Functional Study of Manganese Complexes: Protonation Effects on Geometries and Magnetism,
S. Yamanaka, et al.
Progress in Theoretical Chemistry and Physics, 26, 461-473 (2012).
DOI: 10.1007/978-94-007-5297-9_2
Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?,
S. Yamanaka, et al.,
Chem. Phys. Lett. 519-520, 134-140 (2012).
DOI: 10.1016/j.cplett.2011.11.025
Enhancement of catalytic reactivity of zinc(II) complex by a cyclotriveratrylene-capped structure,
Y. Makita, K. Ikeda, K. Sugimoto, T. Fujita, T. Danno, K. Bobuatong, M. Ehara, S. Fujiwara, A. Ogawa,
J. Organometallic. Chem. 706-707, 26-29 (2012).
DOI: 10.1016/j.jorganchem.2012.01.00
Double core-hole correlation satellite spectra of N-2 and CO molecules ,
M. Tashiro, K. Ueda, M. Ehara,
Chem. Phys. Lett. 521, 45-51 (2012).
DOI: 10.1016/j.cplett.2011.11.06
Aerobic oxidation of methanol to formic acid on Au-20(-): a theoretical study on the reaction mechanism,
K. Bobuatong, S. Karanjit, R. Fukuda, M. Ehara, H. Sakurai,
Phys. Chem. Chem. Phys. 14, 3103-3111 (2012).
DOI: 10.1039/c2cp23446
Photophysical Properties and Photochemistry of EE-, EZ-, and ZZ-1, 4-Dimethoxy-2,5-bis[2-(thien-2-yl)ethenyl] Benzene in Solution: Theory and Experiment,
S. Suramitr, S. Phalinyot, P. Wolschann, R. Fukuda, M. Ehara, S. Hannongbua,
J. Phys. Chem. A. 116, 924-937 (2012).
DOI: 10.1021/jp206463k
Symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster studies of electronically excited states of copper tetrachloride and copper tetrabromide dianions,
M. Ehara, P. Piecuch, J. J. Lutz, J. R. Gour,
Chem. Phys. 399, 94-110 (2012). (Prof. G. Delgado-Barrio Issue)
DOI: 10.1016/j.chemphys.2011.09.022
Theoretical Molecular Double-Core-Hole Spectroscopy of Nucleobases,
O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, K. Ueda,
J. Phys. Chem. A. 115, 12070-12082 (2011).
DOI: 10.1021/jp205923m
Auger decay of molecular double core-hole state,
M. Tashiro, K. Ueda, M. Ehara,
J. Chem. Phys. 135, 022139-1-14 (2011).
DOI: 10.1063/1.3651082
Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser,
N. Berrah, L. Fang, T. Osipov, B. Murphy, K. Ueda, E. Kukk, R. Feifel, P. van der Meulen, P. Salen, H. Schmidt, R. Thomas, M. Larsson, R. Richter, K. C. Prince, J. D. Bozek, C. Bostedt, S. Wada, M. N. Piancastelli, M. Tashiro, M. Ehara,
Proc. Natl. Acad. Sci. U.S.A. 108, 16912-16915 (2011).
DOI: 10.1073/pnas.1111380108
Electronic excited states of macrocyclic compounds: direct SAC-CI study,
R. Fukuda, M. Ehara, H. Nakatsuji,
Procedia Computer Science: Proceedings of the International Conference on Computational Science, ICCS 2011 4, 1129-1134 (2011).
DOI:10.1016/j.procs.2011.04.120
Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules,
M. Ehara, F. Oyagi, Y. Abe, R. Fukuda, H. Nakatsuji,
J. Chem. Phys. 135, 044316-1-14 (2011).
DOI: 10.1063/1.3617233
Synthesis and characterization of a cyclotriveratrylene-capped azaphosphatrane,
Y. Makita, K. Furuyoshi, K. Ikeda, T. Fujita, S. Fujiwara, M. Ehara, A. Ogawa,
Tetrahedron Lett. 52, 4129-4131 (2011).
DOI: 10.1016/j.tetlet.2011.05.12
Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations,
P. Poolmee, M. Ehara, H. Nakatsuji,
Theor. Chem. Acc. 130, 161-173 (2011). (Prof. S. Nagase Festschrift)
DOI: 10.1007/s00214-011-0949-
Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules,
O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, K. Ueda,
Chem. Phys. 384, 28-35 (2011).
DOI: 10.1016/j.chemphys.2011.04.01
Symmetry and Vibrationally Resolved Absorption Spectra Near the N K Edge of N2O: Experiment and Theory,
M. Ehara, T. Horikawa, R. Fukuda, H. Nakatsuji, T. Tanaka, M. Hoshino, H. Tanaka, R. Feifel, K. Ueda,
Phys. Rev. A 83, 062506-1-12 (2011).
DOI: 10.1103/PhysRevA.83.062506
Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model,
R. Fukuda, M. Ehara, H. Nakatsuji, R. Cammi,
J. Chem. Phys. 134, 104109-1-11 (2011).
DOI: 10.1063/1.3562211
Theoretical spectroscopy of O 1s and N 1s excited states of N2O,
M. Ehara, T. Horikawa, R. Fukuda, H. Nakatsuji, T. Tanaka, M. Hoshino, H. Tanaka, K. Ueda,
J. Phys.: Conf. Series, 288, 012024-1-11 (2011).
DOI:10.1088/1742-6596/288/1/01202
Double Core Hole Creation and Subsequent Auger Decay in NH3 and CH4 Molecules,
J.H.D. Eland, M. Tashiro, P. Linusson, M. Ehara, K. Ueda, R. Feifel,
Phys. Rev. Lett. 105, 213005-1-4 (2010).
DOI: 10.1103/PhysRevLett.105.213005
Excited states and electronic spectra of extended tetraazaporphyrins,
R. Fukuda, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 133, 144316-1-16 (2010).
DOI: 10.1063/1.3491026
Double core-hole electron spectroscopy for open-shell molecules: Theoretical perspective,
M. Tashiro, M. Ehara, K. Ueda,
Chem. Phys. Lett. 496, 217-222 (2010).
DOI: 10.1016/j.cplett.2010.07.046
Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: Theory of the solvent effect on the electronic excitation of molecules in solution,
R. Cammi, R. Fukuda, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 133, 024104-1-24 (2010).
DOI: 10.1063/1.3456540
Molecular double core hole electron spectroscopy for chemical analysis,
M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N. Kryzhevoi, L.S. Cederbaum,
J. Chem. Phys. 132, 184302-1-11 (2010).
selected for the June 2010 issue of Virtual Journal of Ultrafast Science.
DOI: 10.1063/1.3408251
Valence ionized states of iron pentacarbonyl and eta(5)-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy,
R. Fukuda, M. Ehara, H. Nakatsuji, N. Kishimoto, K. Ohno,
J. Chem. Phys. 132, 084302-1-12 (2010).
DOI: 10.1063/1.3319778
Vibrational spectra and geometry relaxation in core-electronic processes of N2O and CO2,
M. Ehara, K. Ueda,
J. Phys. Conf. Series, 235, 012020-1-9 (2010).
DOI:10.1088/1742-6596/235/1/01202
The effect of vibrational motion on the dynamics of shape resonant photoionization of BF3 leading to the E(2)A(1)' state of BF3+,
R.R. Lucchese, R. Montuoro, K. Kotsis, M. Tashiro, M. Ehara, J.D. Bozek, A. Das, E.D. Poliakoff,
Mol. Phys. 108, 1055-1067 (2010).
DOI: 10.1080/00268971003641866
Ab initio study of the excited singlet states of all-trans alpha,omega-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck-Condon approximation,
W. Mizukami, Y. Kurashige, M. Ehara, T. Yanai, T. Itoh,
J. Chem. Phys. 131, 174313-1-10 (2009).
DOI: 10.1063/1.3261729
High-precision ab initio core-level spectroscopy,
M. Ehara,
J. Phys. Conf. Series. 194, 012006-1-8 (2009).
DOI:10.1088/1742-6596/194/1/01200
Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study ,
Y. Lu, M. Ehara,
Theor. Chem. Acc., 124, 395-408 (2009).
DOI: 10.1007/s00214-009-0629-
Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method,
M. Promkatkaew, S. Suramitr, T. K. Karpkird, S. Namuangruk, M. Ehara, S. Hannongbua,
J. Chem. Phys. 131, 224306-1-10 (2009).
DOI: 10.1063/1.3264569
Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules,
M. Ehara, H. Nakatsuji,
Progress in Theoretical Chemistry and Physics 20, Advances in the Theory of Atomic and Molecular Systems: Dynamics, Spectroscopy, Clusters, and Nanostructures, 103-124 (2009).
DOI:10.1007/978-90-481-2985-0_
Low-lying valence excited states of CNC, C2N, N-3, and NCO studied using the electron-attached and ionized symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methodologies,
M. Ehara, J.R. Gour, P. Piecuch,
Mol. Phys., 107, 871-880 (2009). (Prof. H.S. Schaefer III Issue)
DOI: 10.1080/00268970802672668
High resolution X-ray photoelectron spectroscopy on nitrogen molecules,
K. Ueda, R. Puttner, N.A. Cherepkov, F. Gel’mukhanov, M. Ehara,
Eur. Phys. J. (special topics), 169, 95-107 (2009).
DOI: 10.1140/epjst/e2009-00978-7
Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O-H scission: Dipped adcluster model study ,
T. Watanabe, M. Ehara, K. Kuramoto, H. Nakatsuji,
Surf. Sci., 603, 641-646 (2009).
DOI: 10.1016/j.susc.2009.01.003
Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian ,
M. Ehara, K. Kuramoto, H. Nakatsuji,
Chem. Phys., 356, 195-198 (2009). (Prof. W. Kutzelnigg Issue)
DOI: 10.1016/j.chemphys.2008.10.02
Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene,
S. Arulmozhiraja, M. Ehara, H. Nakatsuji,
J. Chem. Phys., 129, 174506-1-8 (2008).
DOI: 10.1063/1.3152232
Geometry Relaxations After Inner-Shell Excitations and Ionizations,
M. Ehara, H. Nakatsuji,
Coll. Czech. Chem. Commun., 73, 771-785 (2008).
DOI: 10.1135/cccc2008077
A mechanism for the palladium-catalyzed regioselective silaboration of allene: A theoretical study,
Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito,
Organometallics, 27, 1736-1742 (2008).
DOI: 10.1021/om070110
Vibration-induced suppression of valence-Rydberg mixing in the O 1s→nsσ Rydberg series in N2O,
T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J.R. Harries, G. Pruemper, H. Tanaka, K. Ueda,
Phys. Rev. A. 77, 012709-1-4 (2008).
DOI: 10.1103/PhysRevA.77.012709

総説 (英文）

Deep Reinforcement Learning in Chemistry: A Review
B. Sridharan, A. Sinha, J. Bardhan, R. Modee, M. Ehara, U. D. Priyakumar
J. Comput. Chem. 45, 1881-1885 (2024).
DOI: 10.1002/jcc.27354
Recent Progress in Controlling the Photoluminescence Properties of Single-Walled Carbon Nanotubes by Oxidation and Alkylation
Y. Maeda, P. Zhao, M. Ehara
Chem. Commun. 59, 14497-14508 (2023). (Back Cover)
DOI: 10.1039/D3CC05065
Theoretical and Experimental Molecular Spectroscopy of the Far-Ultraviolet Region
M. Ehara, Y. Morisawa
in Molecular Spectroscopy: A Quantum Chemistry Approach, edited by Y. Ozaki, M.J. Wojcik, J. Popp, Wiley, pp. 119-145 (2019).
Electronic Excitation of Molecules in Solution Calculated Using the SAC-CI Method in the Polarizable Continuum Model
R. Fukuda, M. Ehara
AIP Conf. Proc. (ICCMSE 2015) 1702, 090012 (2015).
DOI: 10.1063/1.4938820
Electronic Structure and Transition in the Far-Ultraviolet Region
Y. Moriwasa, M. Ehara,
Far and Deep Ultraviolet Spectroscopy -- Beyond Conventional Photonics, edited by Y. Ozaki, S. Kawata, pp. 29-54, Springer, (2015).
DOI: 10.1007/978-4-431-55549-0_3
Electronic Structure and Optical Properties of Conjugated Molecules: SAC-CI Study,
M. Ehara,Y. Lu, M. Promkatkaew, S. Hannongbua,
AIP Conf. Proc. (ICCMSE 2009) 1504, 848-851 (2012).
DOI: 10.1063/1.4771827
Electronic Structure and Optical Properties of Conjugated Molecules: SAC-CI Study,
M. Ehara, B. Saha, P. Poolmee, M. Promkatkaew, S. Hannongbua, Y. Lu, H. Nakatsuji,
AIP Conf. Proc. (ICCMSE 2009) 1504, 279-290 (2012).
DOI: 10.1063/1.4771722
Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy,
M. Ehara, H. Nakatsuji,
in Recent Progress in Coupled Cluster Methods: Theory and Applications, edited by P. Carsky, J. Pittner, J. Paldus, pp. 79-112,(Springer, Berlin, Heidelberg, 2010).
Photochemistry of Biological Chemosensors, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes,
M. Ehara, H. Nakatsuji,
AIP Conf. Proc. (WNM07) 995, 145-151 (2008).

総説（和文）

解説：化学修飾でカーボンナノチューブの近赤外発光特性を制御－バイオイメージングや光量子デバイスの光源としての活用を目指して
前田優、江原正博
化学, 79(2), 37-40 (2024).
解説：スルフォネート保護銀ナノクラスターの合成と発光特性評価
秋山葵、Sakiat Hossain、新堀佳紀、川脇徳久、緒方大二、Pei Zhao、湯浅順平、江原正博、根岸雄一
ナノ学会誌, 22, 13-19 (2023).
分光学的性質（17.4.2）
江原正博
化学便覧基礎編改訂6版, 第17章, 理論化学, 計算科学, 情報科学, 2021.
化学修飾によるカーボンナノチューブの機能化と評価
Chemical Functionalization and Characterization of Carbon Nanotubes
前田優、山田道夫、江原正博
炭素, 290, 183-194, 2019.
コアシェル型複合金属クラスターの安定性と電子状態：理論的アプローチ
高木望, 福田良一, 江原正博, 榊茂好
J. Comput. Chem., Japan, 特集号「触媒・電池の元素戦略研究：理論計算化学からのアプローチ」、18巻, 38-48, 2019.
クラスター触媒の理論研究：合金効果と担体効果
江原正博
「ナノ粒子・クラスター触媒の最前線」、触媒、60巻3号、158-164, 2018.
複雑系の理論計算化学：Au/Pd合金クラスター触媒
江原正博、櫻井英博
「触媒研究における計算科学の利用」, 触媒, 59巻4号, 181-186, 2017.
計算化学
江原正博
「触媒化学基礎から応用まで」第11.4章、田中庸裕，山下弘巳編, 講談社，東京, 2017.
SAC-CI法
福田良一、江原正博
錯体化学会選書１０　－金属錯体の量子・計算化学－, pp. 142-160 (三共出版, 2014)
(特集)　元素戦略プロジェクト　触媒・電池材料グループが目指すもの
田中庸裕，山田淳夫，江原正博, ぶんせき, 5月号, pp. 282-286 (分析学会, 2013)
高精度電子状態理論による光機能分子の物性化学
江原正博, 福田良一, 未来材料, 2月号, pp. 15-22 (エヌ・ティー・エス, 2012)
高精度電子状態理論の開発と応用
江原正博, 化学と工業, 6月号, pp. 576-578 (日本化学会, 2008).

その他

特集「触媒・電池の元素戦略研究：理論計算化学からのアプローチ」“Element Strategy for Catalysts and Batteries: Approach from Theoretical and Computational Chemistry”に寄せて
江原正博、佐藤啓文
J. Comput. Chem., Japan, 18巻, A1-A2, 2019.
Special Issue on Next Generation Li and Na Rechargeable Batteries
M. Ehara, K. Yamashita
Chem. Rec. 19, *** (2019).
Special Issue on New Challenges for Catalysis from Theory to Experiment
M. Ehara,
Chem. Rec. 16, 2186-2186 (2016)
New Paint and a New Engine
C.L. Brooks, M. Ehara, G. Frenking, P.R. Schreiner
J. Comp. Chem. 34, 1 (2013).
「理論化学の進化」
江原正博
21 + 10, 7, (日本SGI, 2012).
「ナノ統合シミュレーションソフトウエア」
江原正博
計算工学, 15, 20-21 (日本計算工学会, 2009).
「理論化学は化学現象の本質を明らかにし、化学概念を構築する」
江原正博
化学, 64, 20-20 (化学同人, 2009)

プログラム・システム

Gaussian 16,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
Gaussian 09,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox,
Gaussian, Inc., Wallingford CT, 2009.

国際会議の招待講演

Inverse Design Approach of Molecular Aggregates and Molecule-Nanocluster Systems
M. Ehara
Indian Institute of Technology, Hyderabad, Hyderabad, India, July 26, 2024 (Invited Talk).
Nanocluster and Heterogeneous Catalysis: Interplay between Theory and Experiment
M. Ehara
IIIT Hyderabad, Hyderabad, India, July 25, 2024 (Invited Talk).
Nanocluster and Heterogeneous Catalysis: Interplay between Theory and Experiment
M. Ehara
Sustainable Catalysis: Synthesis, Theory, and Applications (SusCat-STA 2024),
Udaipur, India, July 22-26, 2024 (Invited Talk).
Electronic Structures and Optical Properties of Metal Nanoclusters
M. Ehara, T. Shiraogawa, P. Zhao
The 8th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry (JCS8),
Sapporo, Japan, June 17-20, 2024 (Invited Talk).
Nanocluster and Heterogeneous Catalysis: Interplay between Theory and Experiment
M. Ehara
16th Eurasia Conference on Chemical Sciences 2023, Bangkok, Thailand, December 13-15, 2023 (Invited Talk).
Aggregation Induced Photoluminescence of Metal Complexes and Nanoclusters
M. Ehara
Chimie ParisTech, Paris, France, November 8, 2023 (Invited Talk).
Photofunctions of Complex Systems and Nanoclusters
M. Ehara
Chimie ParisTech, Paris, France, November 7, 2023 (Invited Talk).
Photofunctions of Complex Systems and Nanoclusters Focusing on Inverse Design Approach
M. Ehara
IIIT Hyderabad, Hyderabad, India, October 18, 2023 (Invited Talk).
Photofunctions of Complex Systems and Nanoclusters Focusing on Inverse Design Approach
M. Ehara
The 26th Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXVI),
Jaipur, India, October 14-20 2023 (Invited Talk).
Photofunctions of Complex Systems and Nanoclusters Focusing on Inverse Design Approach
M. Ehara and T. Shiraogawa, P. Zhao
TACC2023, Sapporo, September 4-9, 2023 (Invited Talk).
Nanocluster and Heterogeneous Catalysis: Interplay between Theory and Experiment
M. Ehara
Taiwan International Conference on Catalysis (TICC-2023), Tainan, Taiwan, June 28-30, 2023 (Keynote Talk)
Theoretical Design of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems for Optical Properties with Inverse Design Approach
M. Ehara and T. Shiraogawa, P. Zhao
The 10th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC), Vietnam, February 19-23, 2023 (Keynote Talk).
Theoretical Chemistry for Complex Systems: Pd-Au Nanocluster and Heterogeneous Catalysts
M. Ehara
Pacifichem 2021: Symposium (#393) Triangle of Heterogeneous Catalysis, Surface Science, and Theory, Hawaii, December 19-20 (2021).
Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts
M. Ehara
The 2nd IMS-SKKU-UJN symposium on Molecular Science, Okazaki (Zoom), Japan, October 5, 2021.
Theoretical studies on heterogeneous and nanocluster catalysts: collaborations with experiment
M. Ehara
The 8th International Symposium of Institute for Catalysis: Novel Approaches for Next Generation Catalysis, Sapporo (Zoom), Japan, August 5, 2021 (Keynote Talk).
Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach
M. Ehara and T. Shiraogawa
Japan-Norway Bilateral Symposium from Fundamental Chemistry to Porous Materials: Theory and Experiment, Okazaki (zoom), Japan, August 20-21, 2020 (Invited Talk).
Reaction and Dynamics at Interface Region of Condensed-phase Au-Pd Nanocluster Catalysts
M. Ehara
Japan-India Mini Workshop, Kobe, Japan, October 29-November 1, 2019 (Invited Talk, cancelled).
Coordination Asymmetry: Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems
M. Ehara
The 9th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019), Sydney, Australia, September 30-October 3, 2019 (Invited Talk).
Theoretical Approaches for Coordination Asymmetry: Photoreaction in MMF and Chiroptical Spectroscopy
M. Ehara
Combination of Theoretical/Computational Studies and Experiments toward Porous Coordination Polymers/ Metal Organic Frameworks, Oslo, August, 22, 2019 (Invited Talk).
Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems
M. Ehara
Pure and Applied Chemistry International Conference 2019 (PACCON 2019), Bangkok, Thailand, February 7-8, 2019 (Invited Talk).
Element Strategy for Catalysts and Batterie
M. Ehara
SOKENDAI Asian Winter School, "Challenges for New Frontiers in Molecular Science: From Basics to Advanced Researches", Okazaki, Japan, December 19, 2018 (Invited Talk).
Theoretical Approaches to Asymmetry: Photoreaction in MMF and Spectroscopy
M. Ehara
The 2nd International Symposium on Coordination Asymmetry, Tokyo, Japan, November 15, 2018 (Invited Talk).
Wavefunction Theory for Photophysical Properties of Functional Molecules,
M. Ehara
Japan-India Mini Workshop, Kobe, Japan, October 30-November 2, 2018 (Invited Talk).
Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts
M. Ehara
Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis, Sapporo, Japan, August 3-4, 2018 (Keynote Lecture)
Theoretical Molecular Spectroscopy using SAC-CI: Collaboration with ATR-FUV Spectroscopy
M. Ehara
International Conference on Advanced Molecular Spectroscopy, Hyogo, Japan, June 30-July 1. 2018 (Keynote Lecture)
Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI
M. Ehara
The 8^th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC), Munbai, India, December 15-17, 2017 (Invited Talk).
Theoretical Molecular Spectroscopy using SAC-CI
M. Ehara
The 2nd International Symposium on Quantum Chemistry at Kwansei Gakuin University, November 8, 2017 (Invited Talk).
Interface in Supported Nanocluster Catalysts
M. Ehara
First Joint Symposium of IMS-NANOTEC, Bangkok, October 30, 2017 (Invited Talk).
Structure and Catalytic Activity of Nanocluster Catalysts
M. Ehara
The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21), Bangkok, August 3-5, 2017 (Keynote Lecture).
Theoretical Chemistry for Complex Systems: Nanocluster and heterogeneous catalysts
M. Ehara
Forum for Molecular Science, Xi'an Jiaotong University, Xi'an, June 14-15, 2017 (Plenary Lecture).
Theoretical Chemistry for Complex Systems: Approach from Accurate Electronic Structure Theory
M. Ehara
Fudan Univ., Shanghai, China, April 26, 2017 (Invited Lecture).
Element Strategy for Catalysts and Batteries
M. Ehara
Shanghai Univ., Shanghai, China, April 26, 2017 (Invited Lecture).
Relevance of Interface Region in Supported Nanocluster Catalysts
M. Ehara
The 5th Modeling of Chemical and Biological Reactivity (MCBR-5), Chennai, India, February 18-21, 2017 (Invited Talk).
Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI
M. Ehara and T. Sommerfeld
Recent Advances in Many-Electron Theory (RAMET) 2017, Goa, India, February 9-12, 2017 (Invited Talk).
Recent Progress in PCM SAC-CI and CAP/SAC-CI
M. Ehara
The 15th Theoretical Chemistry Symposium (TCS), Hyderabad, India, December 14-17, 2016 (Invited Talk).
Charge Transfer Excitations Studied by the SAC-CI Method
M. Ehara
Excited States in Complex Systems, Paris, France, November 21-23, 2016 (Plenary Talk).
Element Strategy for Catalysts and Batteries
M. Ehara
Southeastern Louisiana Univ., USA,
October 14, 2016 (Invited Lecture).
Relevance of Interface Region in Supported Nanocluster Catalysts
M. Ehara
EMN Meeting on Computation and Theory Energy Materials Nanotechnology, Las Vegas, NV USA, October 10-14, 2016 (Invited Talk).
Recent Progress in PCM SAC-CI and CAP/SAC-CI
M. Ehara
Theory and Applications of Computational Chemistry (TACC2016), Seattle, USA, August 28-September 2, 2016 (Invited Talk).
Recent Progress in CAP/SAC-CI Method for Locating Resonance States
M. Ehara and T. Sommerfeld
ISTCP IX 2016 Conference, Grand Forks, North Dakota, USA, July 17-22, 2016 (Invited Talk).
DFT Study on Nanocluster and Heterogeneous Catalysts
M. Ehara
International Symposium on Novel Chemistry and Engineering, VISTEC, Rayong, Thailand, June 30, 2016 (Invited Talk).
Photocatalysis on Metal Oxides: DFT study
M. Ehara
Ninth International Congress for Innovation in Chemistry (PERCH-CIC Congress IX), Pattaya, Thailand, June 26-29, 2016 (Invited Talk).
Theoretical Studies on the Bond Activation in Heterogeneous Catalysis
M. Ehara,
Pacifichem 2015, Interplay between Theory and Experiment in Catalytic Research (#277), Honolulu, U.S.A., December 16-17, 2015 (Introductory Talk).
Solvent Effects in Excited States: PCM SAC-CI Study
M. Ehara, R. Fukuda,
Pacifichem 2015, Recent Progress in Molecular Theory for Excited-state Electronic Structure and Dynamics (#142), Honolulu, U.S.A.,
December 15-17, 2015 (Invited Talk).
Elements Strategy for Catalysts and Batteries
M. Ehara,
Sokendai Asian Winter School (AWS2015), Toki, Japan,
December 2-5, 2015 (Lecture).
Unique Bond Activations and Reactions on Heterogeneous Catalysts
M. Ehara,
ICIQ-FIFC Joint Symposium on “Theory and Computations of Complex Chemical Systems”, Taragona, Spain,
November 25-27, 2015 (Invited Talk).
High throughput computations of solvent effects using PCM SAC-CI approach.
M. Ehara
Joint Spanish-Japanese Symposium: Computational Approaches for the Study of Chemical and Biological Systems, Madrid, Spain,
November 23, 2015 (Invited Talk).
Recent Developments and Applications of SAC-CI
M. Ehara
Kwansei Gakuin International Symposium: "Frontiers of Quantum Chemistry", Nishinomiya, Japan,
November 11, 2015 (Invited Talk).
Recent Developments and Applications of SAC-CI
M. Ehara
The 6th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry (JCS-2015)
Bratislava, Slovakia, October 11-15, 2015 (Invited Talk).
Recent Developments and Applications of SAC-CI
M. Ehara,
CECAM Workshop, Charge Transfer Modeling in Chemistry: New Methods and Solutions for a Long-standing Problem, Paris, France,
April 7-10, 2015 (Invited Talk).
Bond Activation on Supported Nanocluster Catalysts
M. Ehara,
Asian Academic Seminar 2015, Kolkata, India,
March 6-10, 2015 (Invited Talk).
Bond Activation Mechanism on Heterogeneous Nanocluster Catalysts
M. Ehara ,
The 4^th Thailand International Nanotechnology Conference(NanoThailand2014), Bangkok, Thailand, November 26-28, 2014 (Invited Talk).
Heterogeneous Nanocluster Catalysts
M. Ehara ,
The 19^th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIX), Tamsui, Taipei, November 11-17, 2014 (Invited Talk).
Au and Au/Pd Nanocluster Catalysts
M. Ehara,
The 10^th Congress of the World Association of Theoretical and Computational Chemists, Santiago, Chile, October 5-10, 2014 (Invited Talk).
Unique Heterogeneous Catalysis with Metal Nanoclusters
M.Ehara,
University of Marburg, Marburg, Germany,
June 18, 2014 (Seminar).
Solvent Effects in Excited States: PCM-SAC-CI Study
M. Ehara, R. Fukuda
The 14^th conference BioInformatics in Torun, Poland,
June 14-16,2014. (Invited Talk)
Quantum Chemistry for Excited States I, Quantum Chemistry for Excited States II, Au and Au/Pd Nanocluster Catalysts
M. Ehara,
Winter School on Modeling Chemical and Biological Reactivity (MCBR), Indian Institute for Technology, Hyderabad, India,
January 2-22, 2014 (Invited Three Lectures)
Chemically Intuitive Indexes for Charge-Transfer Excitation
M. Ehara,
Pure and Applied Chemistry International Conference (PACCON) 2014, Khon Kaen, Thailand,
January 8-10, 2014 (Invited Talk).
Au and Au/Pd Nanocluster Catalysts
M. Ehara,
The 1^st IMS-KU Workshop on Molecular Sciences towards Green Sustainability, Bangkok, Thailand,
January 6-7, 2014 (Invited Talk).
Some Recent Works on Excited States and Nanocluster Catalysts
M. Ehara,
Recent Advances in Correlation Problems, Kolkata, India,
December 19-23, 2013 (Invited Talk).
Quantum Chemistry for Excited States
M. Ehara,
SOKENDAI Asian Winter School Innovations and Challenges in Molecular Science From Basics to Cutting-edge Researches, Okazaki, Japan,
December 11-13, 2013 (Invited Lecture).
Au and Au/Pd Catalysis
M. Ehara,
Massey University, Auckland, New Zealand,
November 22, 2013 (Lecture).
Catalytic Reactions on Au and Au/Pd Nanoclusters
M. Ehara,
The 6^th Asian Pacific Conference of Theoretical & Computational Chemistry, Gyeongju, Korea,
July 10-13, 2013 (Invited Talk).
Theoretical and Computational Chemistry for Photofunctional Molecules
M. Ehara,
International Congress for Innovation in Chemistry (PERCH-CIC Congress VIII), Pattaya, Thailand,
May 5-8, 2013 (Invited Talk)
Photochemistry by SAC-CI and TDDFT
M. Ehara and R. Fukuda,
TD-DFT Conference, Nantes,
April 23-26, 2013(Plenary Talk).
Theoretical and Computational Chemistry for Photofunctional Molecules and Nanocluster Catalysis
M. Ehara,
The 3rd ENSCP-IMS joint symposium, Okazaki, Japan,
February 12-13, 2013 (Invited Talk).
Recent Developments of SAC-CI and Its Applications to Molecular Spectroscopy
M. Ehara
The 31st European Congress on Molecular Spectroscopy (EUCMOS),
August 26-31, 2012 (Plenary Talk).
Recent Developments and Applications of SAC-CI
M. Ehara,
The 1st International Workshop on "Computer Simulations of Thermally Excited Molecules and Materials by First Principles", Nagoya, Japan,
March 10-11, 2012 (Invited Talk).
Recent Progress and Applications of SAC-CI
M. Ehara,
The 5th Asian Pacific Conference of Theoretical & Computational Chemistry, Rotorua, New Zealand,
December 9-13, 2011 (Invited Talk).
Theoretical Spectroscopy and Photophysical Chemistry by SAC-CI
M. Ehara,
Recent Advances in Many-electron Theory II - 2011, India,
December 1-4, 2011 (Invited Talk).
Theoretical Spectroscopy and Photophysical Chemistry Based on Electronic Structure Theory
M. Ehara,
The 2nd ENSCP-IMS joint symposium, Paris, France,
November 7-8, 2011 (Invited Talk).
The SAC-CI Method: Theory and Applications
M. Ehara,
The 8th Thai Summer School of Computational Chemistry, Chiang Mai,
September 24-27, 2011 (Lecturer).
Theoertical Spectroscopy on Photo-functional Molecules with SAC-CI
M. Ehara,
The 4th Japan-Czech-Slovak Symposium, Prague, Czech,
May 18-20, 2011 (Invited Talk).
Photophysical Chemistry and Theoretical Spectroscopy: Recent Progress in SAC-CI Approach
M. Ehara,
Southeastern Luisiana Univ., USA,
March 11, 2011 (Invited Lecture).
Theoretical Fine Spectroscopy and Photophysical Chemistry with the SAC-CI Method
M. Ehara,
Pacifichem 2010 Congress; Symposium for "Computational Quantum Chemistry: Theory and Interactions with Experiment", Hawaii, USA,
December 15-20, 2010 (Invited Talk).
Photochemistry of Functional Molecules Studied by the SAC-CI Method
M. Ehara,
Pacifichem 2010 Congress; Symposium for "Molecular Theory for Real Systems and Chemical Reactions", Hawaii, USA,
December 15-20, 2010 (Invited Talk).
Photophisical Chemistry based on the SAC-CI Method
M. Ehara,
The 1st Chlalongkorn - Institute for Molecular Science Joint Symposium, Bangkok, Thailand,
October 20-21, 2010 (Lecture).
Theoretical Spectroscopy of Core-Electron Processes and Solvent Effect in Excited States
M. Ehara,
The 15th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XV), Cambridge, England,
August 31- September 5, 2010 (Invited Talk).
Photochemistry of Functional Conjugated Molecules Studied by the SAC-CI Method
M. Ehara,
Kolkata Univ., India,
April 9, 2010 (Invited Lecture).
Photochemistry of Functional Conjugated Molecules Studied by the SAC-CI Method
M. Ehara,
Pure and Applied Chemistry International Conference 2010, Ubon Ratchathani, Thailand,
January 21-23, 2010 (Invited Talk).
Theoretical Fine Spectroscopy and Photo-physical Chemistry
M. Ehara,
International Symposium on "Molecular Theory for Real Systems", Kyoto, Japan,
January 7-9, 2010 (Invited Talk).
Theoretical Spectroscopy for Single and Double Core-Hole Ionization
M. Ehara,
International Meeting on Recent Advances in Many-Electron Theories, Shankarpur, India,
January 5-7, 2010 (Invited Talk).
Theoretical Fine Spectroscopy for Valence to Core-electron Chemsitry and Dynamics
M. Ehara,
The 4th Asian Pacific Conference of Theoretical & Computational Chemistry, Port Dickson, Malaysia,
December 21-23, 2009 (Plenary Talk, 2009 Pople Medal).
Core-excitation Induced Isomerization: Theoretical Consideration
M. Ehara,
Mini-symposium on Ultrafast Electron Dynamics, Sendai, Japan,
October 15, 2009 (Invited Talk).
Electronic Structure and Optical Properties of Conjugated Molecules: SAC-CI Study
M. Ehara,
International Conference of Computational Methods in Sciences and Engineering 2009, Rhodes, Greece,
September 29-October 4, 2009 (Keynote Lecture).
High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes
M. Ehara,
The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI), Madrid, Spain,
September 13-19, 2009 (Invited Talk).
Core-level Theoretical Fine Spectroscopy
M. Ehara,
The 3-rd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry, Bratislava, Slovakia,
September 9-12, 2009 (Invited Talk).
High-precision Ab initio Core-level Spectroscopy
M. Ehara,
XXVI ICPEAC International Conference, Kalamazoo, Michigan,
July 22-28, 2009 (Invited Talk).
Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes
M. Ehara,
13th Annual Symposium on Computational Science and Engineering, (ANSCSE13), Bangkok, Thailand, March 25-27, 2009 (Invited Talk).
Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes
M. Ehara,
The 13th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XIII), Lansing, Michigan,
July 6-12, 2008 (Invited Talk).
Theoretical spectroscopy of the inner-shell electronic processes: SAC-CI study
M. Ehara,
The International Workshop on Photoionization (IWP) 2008, Uppsala, Sweden,
June 15-19, 2008 (Invited Talk).

国内会議の招待講演

量子化学に基づく理論精密分光
江原正博
第三回冷却分子・精密分光シンポジウム, 東京（ハイブリッド）, 8月30-31日, 2024.
複雑電子系の光物性科学と触媒化学
江原正博
第43回QCRIセミナー, 京都, 8月20日, 2024.
計算科学研究センターの施設紹介：超階層生物学で有効利用いただくために
江原正博
生命と情報の新たなる融和：超階層生物学とAI・数理, 岡崎, 2月21-22日, 2024.
量子逆設計理論による機能設計および分子研・計算センターのデータ科学への取組み
江原正博
データ連携部会　第5回意見交換会, 物性研オンライン, 7月18日, 2023.
触媒の理論化学：プラチナ・クラスターの酸素還元反応を中心として
江原正博
第39回QCRIセミナー, 京都, 3月31日, 2023.
Inverse Design Approach of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems (English)
Masahiro Ehara
Workshop 2022 on Multiscale Simulation of Complex Reacting Systems (StudyCamp2022), 滋賀, 3月6-7日, 2023.
分子集合系と金属クラスターの光物性に関する理論研究
江原正博
ワークショップ「キラルな光とキラルな物質」, 大阪(ハイブリッド), 3月1日, 2023
多孔性分子結晶PdII-MMFによる光照射オレフィン移動反応の反応機構
江原正博
IQCE量子科学探索講演会2022「量子化学で探る化学の最先端」，オンライン，1月21日, 2023.
励起子結合法と量子逆設計理論の光物性への応用
江原正博
キラル光物質科学第1回トレーニング工房, オンライン，12月21日, 2022.
DFT・TDDFT法の基礎：分子系・金属クラスター系のキラル光物性の理論計算
江原正博
キラル光物質科学第1回トレーニング工房, オンライン，12月14日, 2022.
不均一系触媒・クラスター触媒の理論・計算科学
江原正博
触媒学会界面分子返還研究会ワークショップ「固体触媒の活性構造を知る」, オンライン, 11月28日, 2022.
分子集合体・金属クラスターのキラル光物性に関する理論的研究
江原正博
計算アストロバイオロジー2022，筑波, 11月10-11日, 2022.
Theoretical Studies on Photofunctional Systems and Heterogeneous Catalysts (English)
Masahiro Ehara
第41回CMD3ワークショップ（先端事例講義）大阪大学エマージングサイエンスデザインR3センター, オンライン, 9月9日, 2022.
複雑系の理論研究：光機能性分子・不均一系触媒
江原正博
QCRIセミナー, 京都, 9月3日, 2022.
不均一系触媒の構造と機能に関する理論研究
江原正博
第126回触媒討論会「コンピューターの利用」(特別講演), 静岡(Zoom), 9月16-18日, 2020.
合金微粒子触媒の構造と機能に関する理論研究
江原正博
触媒学会若手会第40回夏の研修会, 愛知, 7月31-8月2日, 2019.
担持クラスター触媒の理論・計算化学
江原正博
第55回触媒研究懇談会, 和歌山, 7月26-27日, 2018.
金属微粒子触媒の理論化学
江原正博
第４１回グリーンセミナー, 京都, 1月15日, 2018.
電子共鳴状態の理論研究
江原正博
分子科学討論会, 仙台, 9月18-20日, 2017.
紫外・遠紫外領域に観測される電子状態と分子間相互作用の理論的解析
江原正博
日本分光学会遠紫外分光部会第2回講演会「拓かれる紫外・遠紫外分光法の研究領域」, 東京, 1月7日, 2017.
触媒・電池元素戦略における理論研究のアプローチ
江原正博
CSJ化学フェスタ「触媒・電池の創造戦略～実験と理論計算科学のインタープレイ！」, 東京, 11月14-16日, 2016.
非対称金属配位場を有する超分子系に関する理論研究
江原正博
日本化学会「配位アシンメトリー：非対称分子設計と異方集積化に基づく新物質科学」, 京都, 3月24-27日, 2016.
非対称配位場をもつ金属錯体の光学物性と触媒活性：理論計算化学からのアプローチ
江原正博
分子研研究会「金属錯体の非対称配位圏設計と異方集積化が拓く新物質創成科学」, 岡崎, 3月5-6日, 2016.
金属微粒子触媒の理論計算化学
江原正博
コンピュータ化学部会第95回例会, 大阪, 1月29日, 2016
担持金属クラスターの触媒作用に関する理論解析
江原正博
触媒討論会「界面分子変換」(依頼講演), 三重, 9月16-18日, 2015.
不均一系触媒の理論計算科学
江原正博
スーパーコンピュータワークショップFY 2015, 岡崎, 9月7-8日, 2015.
金属微粒子触媒の理論化学
江原正博
シンポジウム「革新的量子化学の展開」, 京都, 5月9日, 2015.
触媒・電池元素戦略研究拠点における実験と理論の協力強化に向けて
江原正博
計算分子科学研究拠点(TCCI) 第４回産学連携シンポジウム, 東京, 1月23日, 2015.
バッテリー開発における理論科学の挑戦
江原正博
ソニー厚木テクノロジーセンター：セミナー, 神奈川, 10月31日, 2014.
理論計算化学による微粒子担持触媒へのアプローチ
江原正博
第１回元素戦略に基づいた触媒設計シンポジウム, 東京, 2月14日, 2014.
SAC-CI法の最近の展開
江原正博
シンポジウム「量子化学を原点とする未来科学創造に向けて」, 京都, 2月11日, 2014.
理論計算化学による光機能分子の光物性～SAC-CI法による研究～
江原正博
先端化学・材料技術部会コンピューターケミストリ分科会講演会, 東京, 6月14日, 2013.
理論計算によるルミネッセンスの化学
江原正博
日本化学会第93春季年会「64-ルミネッセンス化学アンサンブル：多彩な発光機能の基礎と実用展開」特別企画講演
滋賀, 2013年3月22-25日, 2013
理論計算科学による光機能分子と微粒子触媒の研究
江原正博
2012年度放射光連携研究ワークショップ, 東京, 2月14日, 2013.
AuおよびAu/Pdクラスターによる多彩な触媒反応の反応経路
江原正博
シンポジウム「化学反応経路探索のニューフロンティア2012」, 東京, 9月22-23日, 2012.
理論・計算科学による元素戦略
江原正博
分子科学シンポジウム, 東京, 6月9日, 2012.
精密理論による光物性化学と分子分光
江原正博
集中講義「物質科学工学特別講義」, 福岡, 10月24日, 2011.
次世代の理論分子分光を目指して
江原正博
シンポジウム－分子科学の未来に向けて－, 仙台, 3月7日, 2009.
高精度電子状態理論の開発と応用－理論精密分光と光物性科学への展開
江原正博
第６回京都大学福井謙一記念研究センターシンポジウム, 京都, 12月2日, 2008.
理論精密分光：光機能分子から内殻電子過程まで
江原正博
集中講義「理論化学特論」, 金沢, 1月29日, 2008.

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