Publications

Updated in Nov, 2024

Original Articles

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
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・OPTRONICS ONLINE：https://optronics-media.com/news/20220816/78250
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 (2022).
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
Highlighted in Synfacts 2018, 14 (9), 968.
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
Highlighted in Synfacts 2018, 14 (3), 0303.
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 under 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.140351
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/es405767d
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.2014.05.012
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/jp5000792
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/C3RA47826B
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: 10.1063/1.4864756
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/C3PP50319D
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: 10.1063/1.4824383
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/jp4030969
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/C3CP52636D
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.23423
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: 10.1088/0953-4075/46/16/164012
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/om400157a
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.20120317
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.24169
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.24056
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.24106
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/ct300439r
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/ja309606k
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/jp304489t
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/jp307634m
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: 10.1063/1.4759078
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.2012.09.062
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: 10.1063/1.4757066
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/ic3003542
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: 10.1063/1.3692964
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_26
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.2012.01.006
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.2011.11.062
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/c2cp23446g
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.2011.05.127
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/s00214-011-0949-1
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.2011.04.015
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:10.1088/1742-6596/288/1/012024
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:10.1088/1742-6596/235/1/012020
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:10.1088/1742-6596/194/1/012006
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/s00214-009-0629-6
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_6
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.2008.10.029
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/cccc20080771
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/om070110f
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
Coupling between substituents as a function of cage structure: Synthesis and valence ionized states of bridgehead disubstituted parent and hexafluorinated bicyclo[1.1.1]pentane derivativesC(5)X(6)Y(2) ,
M. Ehara, S. Fukawa, H. Nakatsuji, D. David, E. Z. Pinkhassik, M. Apostol, J. Michl,
Chemistry - An Asian Journal, 2, 1007-1019 (2007).
DOI: 10.1002/asia.200600411
Ground and excited states of singlet, cation doublet, and anion doublet states of o-benzoquinone: A theoretical study,
Y. Honda, M. Hada, M. Ehara, H. Nakatsuji,
J. Phys. Chem. A. 111, 2634-2639 (2007).
DOI: 10.1021/jp0686487
Vibrationally resolved nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule: Experiment and theory,
M. Ehara, R. Tamaki, H. Nakatsuji, R.R. Lucchese, J. Soderstrom, T. Tanaka, M. Hoshino, M. Kitajima, H. Tanaka, A. De Fanis, K. Ueda,
Chem. Phys. Lett. 438, 14-19 (2007).
DOI: 10.1016/j.cplett.2007.02.057
Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method ,
B. Saha, M. Ehara, H. Nakatsuji,
J. Phys. Chem. A. 111, 5473-5481 (2007).
DOI: 10.1021/jp068441d
Symmetry and vibrationally resolved absorption spectra near the O K edge of N2O: Experiment and Theory,
T. Tanaka, R. Feifel, H. Tanaka, M. Hoshino, M. Kitajima, L. Karlsson, K. Ueda, M. Ehara, R. Fukuda, R. Tamaki, H. Nakatsuji,
Chem. Phys. Lett. 435, 182-187 (2007).
DOI: 10.1016/j.cplett.2006.12.071
Electronic excitations of fluoroethylenes,
S. Arulmozhiraja, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 126, 044306-1-10 (2007).
DOI: 10.1063/1.2428296
Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals,
Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 126, 164111-1-28 (2007).
DOI: 10.1063/1.2723121
Vibrationally resolved C and O 1s photoelectron spectra of carbon dioxide,
T. Hatamoto, M. Matsumoto, X.-J. Liu, K. Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, R. Tamaki, H. Nakatsuji,
J. Electron Spectrosc. Relat. Phenom. 155, 54-57 (2007).
DOI: 10.1016/j.elspec.2006.10.002
C4Cl: Bent or linear?
S. Arulmozhiraja, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 125, 194314-1-7 (2006).
DOI: 10.1063/1.2393224
C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations,
M. Ehara, K. Kuramoto, H. Nakatsuji, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, A. De Fanis, K. Ueda,
J. Chem. Phys. 125, 114304-1-10 (2006).
DOI: 10.1063/1.2346683
Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra,
B. Saha, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 125, 014316-1-14 (2006).
DOI:10.1063/1.2200344
High resolution O 1s photoelectron shake-up satellite spectrum of H2O,
R. Sankari, M. Ehara, H. Nakatsuji, A. De Fanis, S. Aksela, S. L. Sorensen, M. N. Piancastelli, K. Ueda,
Chem. Phys. Lett. 422, 51-57 (2006).
DOI: 10.1016/j.cplett.2006.02.018
Symmetry-dependent vibrational excitation in N 1s photoionization of N-2: Experiment and theory,
M. Ehara, H. Nakatsuji, M. Matsumoto, T. Hatamoto, X.-J. Liu, T. Lischke, G. Pruemper, T. Tanaka, C. Makochekanwa, M. Hoshino, H. Tanaka, J. R. Harries, Y. Tamenori, K. Ueda,
J. Chem. Phys. 124, 124311-1-8 (2006)
DOI: 10.1063/1.2181144
Electronic spectra and photodissociation of vinyl chloride: A symmetry-adapted cluster configuration interaction study,
S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 124, 034312-1-6 (2006).
DOI: 10.1063/1.2162539
Vibrationally Resolved C and O 1s Photoelectron Spectra of Carbon Monoxides,
M. Matsumoto, K. Ueda, E. Kukk, H. Yoshida, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, K. Kuramoto, M. Ehara, H. Nakatsuji,
Chem. Phys. Lett. 417, 89-93 (2006).
DOI: 10.1016/j.cplett.2005.09.094
Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions,
M. Ehara, M. Nakata, H. Nakatsuji,
Mol. Phys. 104, 971-982 (2006). (Prof. M. Robb Issue)
DOI: 10.1080/00268970500417861
Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections,
Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Michl,
J. Chem. Phys. 123, 164113-1-9 (2005).
DOI: 10.1063/1.2080027
SAC–CI theoretical investigation on electronic structure of fluorene–thiophene oligomers,
P. Poolmee, M. Ehara, S. Hannongbua, H. Nakatsuji,
Polymer, 46, 6474-6481 (2005).
DOI: 10.1016/j.polymer.2005.03.120
Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: Outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene,
M. Ehara, Y. Ohtsuka, H. Nakatsuji, M. Takahashi, Y. Udagawa,
J. Chem. Phys. 122, 234319-1-10 (2005).
DOI: 10.1063/1.1929730
Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N₂,
M. Ehara, M. Ishida, H. Nakatsuji,
Collection of Czechoslovak Chemical Communications, 70, 881-904 (2005). (Paldus Volume)
DOI: 10.1135/cccc20050881
Symmetry-Resolved Vibrational Spectra of Carbon K-Shell Photoelectron Satellites in Carbon Monoxides: Experiment and Theory,
K. Ueda, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, M. Ehara, F. Oyagi, K. Kuramoto, H. Nakatsuji,
Phys. Rev. Lett. 94, 243004 1-4 (2005).
DOI: 10.1103/PhysRevLett.94.243004
Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules,
H. Nakatsuji, M. Ehara,
J. Chem. Phys. 122, 194108-1-7 (2005).
DOI: 10.1063/1.1898207
C 1s and O 1s photoelectron spectra of formaldehyde with satellites: theory and experiment
K. Kuramoto, M. Ehara, H. Nakatsuji, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, K. Ueda,
J. Electron Spectrosc. Relat. Pheonom. 142, 253-259 (2005). (Prof. K. Kimura Issue)
DOI: 10.1016/j.elspec.2004.09.011
Theoretical fine spectroscopy with symmetry adapted cluster–configuration interaction general-R method: First-row K-shell ionizations and their satellites,
K. Kuramoto, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 122, 014304-1-7 (2005).
DOI: 10.1063/1.1824899
Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states,
M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji, M. J. Frisch,
J. Chem. Phys. 120, 2593-2605 (2004).
DOI: 10.1063/1.1637033
Vibrationally resolved O 1s photoelectron spectrum of water,
R. Sankari, M. Ehara, H. Nakatsuji, Y. Senba, K. Hosokawa, H. Yoshida, A. De Fanis, Y. Tamenori, S. Aksela, K. Ueda,
Chem. Phys. Lett. 380, 647-653 (2003).
DOI: 10.1016/j.cplett.2003.08.108
Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study,
A.K. Das, J. Hasegawa, T. Miyahara, M. Ehara, H. Nakatsuji,
J. Comp. Chem. 24, 1421-1431 (2003).
DOI: 10.1002/jcc.10308
Theoretical investigation on the valence ionization spectra of Cl2O, ClOOCl, and F2O by correlation-based configuration interaction methods,
P. Tomasello, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 118, 5811-5820 (2003).
DOI: 10.1063/1.1556072
Fine theoretical Spectroscopy using SAC-CI general-R method: Outer- and inner-valence ionization spectra of N2O and HN3,
M. Ehara, S. Yasuda, H. Nakatsuji,
Z. Phys. Chem. 217, 161-176 (2003). (Prof. S. Peyerimhoff Issue)
DOI: 10.1524/zpch.217.2.161.22615
Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach,
K. Toyota, M. Ishida, M. Ehara, M. J. Frisch, H. Nakatsuji,
Chem. Phys. Lett. 367, 730-736 (2003).
DOI: 10.1016/S0009-2614(02)01629-9
Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study,
Y. Honda, M. Hada, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 117, 2045-2052 (2002).
DOI: 10.1063/1.1487827
Peralkylated Tetrasilanes: Conformational Dependence of the Photoelectron Spectrum,
H. A. Forgarty, H. Tsuji, D. E. David, C.-H. Ottosson, M. Ehara, H. Nakatsuji, K. Tamao, J. Michl,
J. Phys. Chem. A 106, 2369-2373 (2002).
DOI: 10.1021/jp013458b
Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS,
M. Ehara, M. Ishida, H. Nakatsuji,
J. Chem. Phys. 117, 3248-3255 (2002).
DOI: 10.1063/1.1492798
Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis,
H. Nakatsuji, M. Ehara,
J. Chem. Phys. 117, 9-12 (2002).
DOI: 10.1063/1.1487830
Elimination of singularities in molecular orbital derivatives: minimum orbital-deformation (MOD) method,
K. Toyota, M. Ehara, H. Nakatsuji,
Chem. Phys. Lett. 356, 1-6 (2002).
DOI: 10.1016/S0009-2614(02)00250-6
Excited and Ionized States of p-Benzoquinone and Its Anion Radical: SAC−CI Theoretical Study,
Y. Honda, M. Hada, M. Ehara, H. Nakatsuji,
J. Phys. Chem. A 106, 3838-3849 (2002).
DOI: 10.1021/jp013166a
Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method,
Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Downing, J. Michl,
Chem. Phys. Lett. 355, 219-225 (2002).
DOI: 10.1016/S0009-2614(02)00125-2
Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster–configuration interaction study,
A. K. Das, M. Ehara, H. Nakatsuji,
Intern. J. Quantum Chem. 87, 81-88 (2002).
DOI: 10.1002/qua.10037
Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems,
M. Nakata, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 116, 5432-5439 (2002).
DOI: 10.1063/1.1453961
Electronic excitation spectra of Cl2O, ClOOCl, and F2O: A SAC-Cl study,
P. Tomasello, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 116, 2425-2432 (2002).
DOI: 10.1063/1.1433504
Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study,
M. Ishida, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 116, 1934-1943 (2002).
DOI: 10.1063/1.1430738
Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method,
M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji,
Chem. Phys. Lett. 350, 351-358 (2001).
DOI: 10.1016/S0009-2614(01)01306-9
Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method,
M. Ishida, K. Toyota, M. Ehara, H. Nakatsuji,
Chem. Phys. Lett. 347, 493-498 (2001).
DOI: 10.1016/S0009-2614(01)00995-2
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm,
M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, K. Fujisawa,
J. Chem. Phys. 114, 8282-8292 (2001).
DOI: 10.1063/1.1360199
Theoretical study on the outer- and inner-valence ionization spectra of H2O, H2S and H2Se using the SAC-Cl general-R method,
M. Ehara, M. Ishida, H. Nakatsuji,
J. Chem. Phys. 114, 8990-8999 (2001).
DOI: 10.1063/1.1367372
Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method,
J. Wan, M. Hada, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 114, 5117-5123 (2001).
DOI: 10.1063/1.1351880
Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method,
J. Wan, M. Hada, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 114, 842-850 (2001).
DOI: 10.1063/1.1332118
Excited states of Ne isoelectronic ions: SAC-CI study,
A. K. Das, M. Ehara, and H. Nakatsuji,
Eur. Phys. J. D 13, 195-200 (2001).
DOI: 10.1007/s100530170266
Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method,
J. Wan, J. Meller, M. Hada, M. Ehara, H. Nakatsuji,
J. Chem. Phys. 113, 7853-7866 (2000).
DOI: 10.1063/1.1316034
Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster–configuration interaction method,
J. Wan, M. Ehara, M. Hada, H. Nakatsuji,
J. Chem. Phys. 113, 5245-5252 (2000).
DOI: 10.1063/1.1290004
Direct determination of second-order density matrix using density equation: Open-shell system and excited state,
M. Nakata, M. Ehara, K. Yasuda, H. Nakatsuji,
J. Chem. Phys. 112, 8772-8778 (2000).
DOI: 10.1063/1.481531
CASSCF study of bonding in NiCO and FeCO,
X. Xu, X. Lu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji,
Intern. J. Quantum Chem. 72, 221-231 (1999).
DOI: 10.1002/(SICI)1097-461X(1999)
Direct determination of the density matrix using the density equation: Potential energy curves of HF, CH4, BH3, NH3, and H2O,
M. Ehara, M. Nakata, H. Kou, K. Yasuda, H. Nakatsuji,
Chem. Phys. Lett. 305, 483-488 (1999).
DOI: 10.1016/S0009-2614(99)00385-1
Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system,
M. Ehara, K. Yamashita,
Theor. Chem. Acc. 102, 226-236 (1999). (Fukui Issue)
DOI: 10.1007/s002140050493
Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system
X. Xu, H. Nakatsuji, X. Lu, M. Ehara, Y. Cai, N. Q. Wang, Q. E. Zhang,
Theor. Chem. Acc. 102, 170-179 (1999). (Fukui Issue)
DOI: 10.1007/s002140050488
SAC-CI general-R study of the ionization spectrum of HCl,
M. Ehara, P. Tomasello, J. Hasegawa, H. Nakatsuji,
Theor. Chem. Acc. 102, 161-164 (1999). (Fukui Issue)
DOI: 10.1007/s002140050486
Heterolytic adsorption of H-2 on ZnO(10(1)over-bar-0) surface: An ab initio SPC cluster model study,
X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji,
J. Phys. Chem. 103, 2689-2695 (1999).
DOI: 10.1021/jp981309w
Ionization spectrum of CO2 studied by the SAC-CI general-R method,
M. Ehara, H. Nakatsuji,
Spectrochim. Acta. 55, 487-493 (1999).
DOI: 10.1016/S1386-1425(98)00257-1
SPC cluster modeling of metal oxides: ways of determining the values of point charges in the embedded cluster model,
X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Wang, Q. Zhang,
Science in China (Series B). 41, 113-121 (1998).
DOI: 10.1007/BF02877796
Cluster modeling of metal oxides: the influence of the surrounding pointcharges on the embedded cluster
X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, Q. E. Zhang,
Chem. Phys. Lett. 292, 282-288 (1998).
DOI: 10.1016/S0009-2614(98)00687-3
Cluster modeling of metal oxides: how to cut out a cluster?,
X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, H. Nakatsuji,
Chem. Phys. Lett. 291, 445-452 (1998).
DOI: 10.1016/S0009-2614(98)00611-3
New Aspects of the Photodissociation of Water in the First Absorption Band: How Strong is Excitation of the First Triplet State?,
T. Schoder, R. Schinke, M. Ehara, K. Yamashita,
J. Chem. Phys. 109, 6641-6646 (1998).
DOI:10.1063/1.477315
Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method,
J. Hasegawa, M. Ehara, H. Nakatsuji,
Chem. Phys. 230, 23-30 (1998).
DOI: 10.1016/S0301-0104(98)00064-0
Outer- and inner-valence ionization spectra of N-2 and CO: SAC-CI (general-R) compared with full-CI spectra,
M. Ehara, H. Nakatsuji,
Chem. Phys. Lett. 282, 347-354 (1998).
DOI: 10.1016/S0009-2614(97)01278-5
Ionization spectra of XONO2 (X = F, Cl, Br, I) studied by the SAC-CI method,
M. Ehara, Y. Ohtsuka, H. Nakatsuji,
Chem. Phys. 226, 113-123 (1998).
DOI: 10.1016/S0301-0104(97)00290-5
Multiconfiguration time‐dependent Hartree (MCTDH) study on rotational and diffractive inelastic molecule‐surface scattering,
M. Ehara, H.-D. Meyer, L. S. Cederbaum,
J. Chem. Phys. 105, 8865-8877 (1996).
DOI: 10.1063/1.472616
Collision induced absorption spectra and line broadening of CsRg system (Rg=Xe, Kr, Ar, Ne) studied by the symmetry adapted cluster‐configuration interaction (SAC‐Cl) method,
M. Ehara, H. Nakatsuji,
J. Chem. Phys. 102, 6822-6830 (1995).
DOI: 10.1063/1.469118
Symmetry adapted cluster‐configuration interaction study on the excited and ionized states of TiBr4 and TiI4,
H. Nakatsuji, M. Ehara,
J. Chem. Phys. 101, 7658-7671 (1994).
DOI: 10.1063/1.468259
Hyperfine splitting constants studied by the symmetry adapted cluster‐configuration interaction method,
H. Nakatsuji, M. Ehara, T. Momose,
J. Chem. Phys. 100, 5821-5828 (1994).
DOI: 10.1063/1.467145
Exponentially generated configuration interaction (EGCI) method applied to high‐spin multiplicity,
M. Ehara, H. Nakatsuji,
J. Chem. Phys. 99, 1952-1961 (1993).
DOI: 10.1063/1.466201
Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity,
H. Nakatsuji, M. Ehara,
J. Chem. Phys. 98, 7179-7184 (1993).
DOI: 10.1063/1.464709
Multiphoton ionization of Rb2 in the wavelength range 620-670 nm,
H. Suemitsu, H. Kitaura, R. Yokoyama, M. Ehara, H. Nakatsuji,
J. Phys. B.: Atomic, Molecular and Optical Physics 25, 4507-4517 (1992).
DOI: 10.1088/0953-4075/25/21/017
Theoretical study on the excited and ionized states of titanium tetrachloride,
H. Nakatsuji, M. Ehara, M. H. Palmer, M. F. Guest,
J. Chem. Phys. 97, 2561-2570 (1992).
DOI: 10.1063/1.463095
Collision-induced absorption spectra of CsXe system studied by SAC-CI theory,
H. Nakatsuji, M. Ehara,
Chem. Phys. Lett. 172, 261-264 (1990).
DOI: 10.1016/0009-2614(90)85399-W

Reviews (in English)

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,
in AIP (American Institute of Physics) Conference Proceedings 995, Proceedings of the Workshop on Nuclei and Mesoscopic Physics (WNMP07), 145-151 (2008).
Photochemistry of Organic Light-Emitting Diode,
M. Ehara, H. Nakatsuji,
in AIP (American Institute of Physics) Conference Proceedings 963, COMPUTATION IN MODERN SCIENCE AND ENGINEERING: Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 2, PARTS A and B, 306-310 (2007).
SAC-CI Method Applied to Molecular Spectroscopy,
M. Ehara, J. Hasegawa, H. Nakatsuji,
in Theory and Applications of Computational Chemistry: The First 40 Years,
pp. 1099-1141, edited by C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, (Elsevier, Oxford, 2005).
Density Matrix Variational Theory: Strength of Weinhold-Wilson Inequalities,
M. Nakata, M. Ehara, and H. Nakatsuji,
in Fundamental World of Quantum Chemistry I,
pp. 543-557 edited by E.J. Brandas and E. S. Kryachko (Kluwer Academic, Netherlands, 2003).
SAC-CI General-R Method: Theory and Applications to the Multi-Electron Processes,
M. Ehara, M. Ishida, K. Toyota, H. Nakatsuji,
in Reviews of Modern Quantum Chemistry, pp. 293-319, edited by K. D. Sen (World Scientific, Singapore, 2002).

Reviews (in Japanese)

Computational Materials Chemistry for Photofunctional Molecules Based on the Highly Accurate Electronic Structure Theory
M. Ehara, R. Fukuda,
Expected Materials for the Future, 12(2), pp. 15-22, (NTS, 2012).
Development and Applications of Highly Accurate Electronic Structure Theory for Molecular Excited States
M. Ehara,
Chemstry and Inductry, June, pp. 576-578 (The Chemical Society of Japan, 2008).
Quantum Chemical Calculations for Surface-Molecule Interacting System
H. Nakatsuji, M. Ehara,
Handbook of Surface Physical Properties and Engineering, pp. 51-54 (Maruzen, 2007).
Quantum Chemical Studies of Excited-state Molecules
H. Nakatsuji, M. Ehara, Organic Synthetic Chemistry Institute Lecture Note, 6, pp. 115-129 (1992).

Others

New Paint and a New Engine
C.L. Brooks, M. Ehara, G. Frenking, P.R. Schreiner
J. Comp. Chem. 34, 1 (2013).
Next-generation Integrated Nano-science Software
M. Ehara,
Computational Engineering, 15 (2 pages) (2010).
Clarifying the Essence of Chemical Phenomina by Theoretical Chemistry and Constructing the Chemical Concept
M. Ehara,
Chemstry, 64, 20 (2009).
Symmetry-Dependent Vibrational Excitation in K-shell Photoionization of CO and N2: Experiment and Theory,
K. Ueda, M. Matsumoto, T. Hatamoto, X.J. Liu, T. Lischke, G. Prumper, T.Tanaka, M. Hoshino, C. Makochekanwa, M. Kitajima, H. Tanaka, J.R. Harries, Y. Tamenori, M. Ehara, K. Kuramoto, H. Nakatsuji,
J. Electron Spectrosc. Relat. Pheonom. 156, LXVII-LXIX (2007).
Vibrational Structure in C and O 1s photoionization of CO2 Molecule,
T. Hatamoto, M. Matsumoto,X.J. Liu, K. Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, H. Nakatsuji,
J. Electron Spectrosc. Relat. Pheonom. 156, LXXV-LXXV (2007).
Stream of Theoretical and Computational Chemistry,
H. Nakatsuji, J. Hasegawa, M. Ehara,
The Nobel Prize and Chemical Industry, Sanyo Chemical Industry News, pp. 14-18 (2003).

Program Systems

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.
Gaussian 03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
SAC/SAC-CI program system (SAC-CI96) for calculating ground, excited, ionized, and electron-attached states having singlet to septet spin multiplicities", 1996,
H. Nakatsuji, M. Hada, M. Ehara, J. Hasegawa, T. Nakajima, H. Nakai, O. Kitao, K. Toyota,
Computer Center of the Institute for Molecular Science, Okazaki, Japan.

Invited Talks (International)

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 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 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", Hyogo, 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).
Theoretical Spectroscopy of Photo-functional Materials, Photo-Biological Materials, and Inner-shell Electronic Processes
M. Ehara,
The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry, Kyoto, Japan,
December 7-9, 2007 (Invited Talk).
Photochemistry of Biological Chemosensor, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes,
M. Ehara,
Workshop on Nuclei and Mesoscopic Physics, Michigan, USA.,
October 19-22, 2007 (Invited Talk).
Photochemistry of Organic Light-Emitting Diodes
M. Ehara,
International Conference of Computational Methods in Sciences and Engineering 2007 - Multi-scale Simulations for Materials and Life Sciences -, Corfu, Greece,
September 25-30, 2007 (Invited Talk).
Theoretical Spectroscopy of Inner-shell Electronic Processes
M. Ehara, H. Nakatsuji,
International Symposium on Spectroscopy, Reaction Dynamics and Manipulation of Atoms and Molecules, Sendai, Japan,
February 26-27, 2007 (Invited Talk).
Theoretical Spectroscopy of Inner-shell Electronic Processes, Photo-Functional Materials, and Photo-Biological Materials
M. Ehara,
Recent Trends in Many-Body Methods for Electronic Structure and Properties of Atoms and Molecules, Orissa, India,
January 11-13, 2007 (Invited Talk).
Photochemistry of Organic Light Emitting Diode and Fluorescent Probe
M. Ehara, H. Nakatsuji,
International Congress on Structure & Dynamics: from Micro to Macro, Calcutta, India,
December 14-16, 2006 (Invited Talk).
Theoretical Fine Spectroscopy: Challenge to Experiment
M. Ehara,
XII-th International Congress of Quantum Chemistry, Kyoto, Japan,
May 21-26, 2006 (Invited Talk).
Theoretical Fine Spectroscopy: Vibrational Spectra and Excited-State Structure
M. Ehara,
1st Czech-Japan Theoretical Chemistry Symposium, Praha, Czech,
Sep. 14-16, 2005 (Invited Talk).
Theoretical Fine Spectroscopy: Inner-shell Electronic Processes and Vibrational Spectra
M. Ehara,
International Symposium on Analysis and Control of Molecular Quantum Processes, Sendai, Japan,
July 12, 2005 (Invited Talk).
Theoretical Fine Spectroscopy: Challenge to Experiment
M. Ehara, H. Nakatsuji,
Memorial Symposium on Molecular Informatics, Modeling, and Simulation (MS MI MS 2004), St. John's, Newfoundland, Canada,
June 23-26, 2004 (Invited Talk).
Theoretical Fine Spectroscopy: Challenge to Experiment
M. Ehara,
1st Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC), Okazaki, Japan,
May 12-15, 2004 (Invited Talk).
Fine Theoretical Spectroscopy with SAC-CI Method
M. Ehara, H. Nakatsuji,
Theory and Applications of Computational Chemistry, Gyeongju, Korea,
Feb. 15-20, 2004. (Contributed Talk)

Invited Talks (Domestic, in Japanese)

"Chemistry of Luminescence based on Theory and Computations"
M. Ehara,
BCSJ 93th Annual Meeting, "64-Luminescence Chemistry Ensemble", Shiga,
March 22-25, 2013 (Invited Talk).
"Mechanism of Varieties of Catalytic Reactions on Au and Au/Pd clusters"
M. Ehara,
Symposium: New Frontier of Exploring Chemical Reaction Path, Tokyo,
September 22-23, 2012 (Invited Talk).
"Element Strategy by Theoretical and Comutational Science"
M. Ehara,
Molecular Science Society Symposium
June 9, 2012 (Invited Talk).
"Photo-Physical Chemistry and Molecular Spectroscopy by Accurate Electronic Structure Theory"
M. Ehara,
Intensive Lecture Course "Material Science Engineering"
October 24, 2011 (Invited Talk).
"Exploring Next-generation Theoretical Molecular Spectroscopy"
M. Ehara,
Symposium - Toward Future of Molecular Science -
March 7, 2009 (Invited Talk).
"Development and Applications of Highly Accurate Electronic Structure Theory - Theoretical Fine Spectroscopy and Photo-Electronic Processes",
M. Ehara,
The 6th Fukui Institute for Fundamental Chemistry Symposium, Kyoto,
December 2, 2008 (Invited Talk).
"Theoretical Fine Spectroscopy: from Photo-functional Molecules to Inner-shell Electronic Processes",
M. Ehara,
"Lecture of Theoretical Chemistry", Kanazawa,
January 29, 2008 (Invited Lecture).
"Highly Accurate Excited-state Theory: Development and Applications",
M. Ehara,
Scientific Research in Priority Areas "Molecular Theory for Real Systems", Group A01 meeting, Fukuoka,
November, 23-24, 2007 (Invited Lecture).
"Theoretical Fine Spectroscopy: Excited-state Structure Relaxation and Dynamics",
M. Ehara,
Molecular Science Colloquium, Sendai,
Feburary 28, 2007 (Invited Talk).
"SAC-CI Theoretical Spectroscopy",
M. Ehara,
Molecular Structure Conference 2003, Kyoto,
September 24-27, 2003 (Invited Talk).

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