Publications
“Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C2H2 and C2H4 on transition-metal surfaces”
R. Miyazaki,*,† S. Faraji,† S. V. Levchenko, L. Foppa,* M. Scheffler, (†Co-first author)
Catal. Sci. Technol., in press, (2024)
Themed collection “Digital Catalysis”
DOI: 10.1039/D4CY00685B
Preprint: 10.26434/chemrxiv-2024-k9mq6-v3
“A DFT Mechanistic Study on the Aza-Aldol Reaction of Boron Aza-Enolates: Relative Stability of Six-Membered Transition State and its Relevance to the Coordination Mode of the Leaving Group”
S. Miyakawa, R. Miyazaki, T. Miura, J. Hasegawa*
J. Org. Chem., 89, 13913–13922 (2024)
DOI: 10.1021/acs.joc.4c00957
“Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: an AI Approach Integrating Theoretical and Experimental Data”
R. Miyazaki,* K. S. Belthle, H. Tüysüz, L. Foppa,* M. Scheffler,
J. Am. Chem. Soc., 146, 5433–5444, (2024)
DOI: 10.1021/jacs.3c12984
Preprint: 10.26434/chemrxiv-2023-xx4f1
“A Multi-Configurational Wave Function Theoretical Study on Electronic Structure and Magnetic Susceptibility of Dilanthanide Single Molecule Magnet”
Y. Chen, R. Miyazaki, S. Sakaki, J. Hasegawa*
J. Phys. Chem. A, 128, 81-88, (2024)
Virtual special issue “Roland Lindh Festschrift”
DOI: 10.1021/acs.jpca.3c05865
“Substrate-Assisted Reductive Elimination Determining the Catalytic Cycle: A Theoretical Study on the Ni-Catalyzed 2,3-Disubstituted Benzofuran Synthesis via C–O Bond Activation”
R. Miyazaki, K. Iida, S. Ohno, T. Matsuzaki, T. Suzuki, M. Arisawa, J. Hasegawa,*
Organometallics, 41, 3581-3588, (2022)
Supplementary Cover
DOI: 10.1021/acs.organomet.2c00419
“Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H2 Dependent CO2 Reduction to Metabolic Intermediates”
K. S. Belthle, T. Beyazay, C. Ochoa-Hernández, R. Miyazaki, L. Foppa, W. F. Martin, H. Tüysüz,*
J. Am. Chem. Soc., 144, 21232−21243, (2022)
DOI: 10.1021/jacs.2c08845
“C–H Bond Activation Mechanism by a Pd(II)–(μ-O)–Au(0) Structure Unique to Heterogeneous Catalysts”
D. Takei, T. Yatabe,* T. Yabe, R. Miyazaki, J. Hasegawa, K. Yamaguchi,*
JACS Au, 2, 394-406, (2022)
DOI: 10.1021/jacsau.1c00433
“Mechanistic study of C‒H bond activation by O2 on negatively charged Au clusters: α,β-dehydrogenation of 1-methyl-4-piperidone by supported Au catalysts”
R. Miyazaki, X. Jin, D. Yoshii, T. Yatabe, T. Yabe, N. Mizuno, K. Yamaguchi,* J. Hasegawa,*
Catal. Sci. Technol., 11, 3333-3346, (2021)
Inside Front Cover
DOI: 10.1039/D1CY00178G
“Ni-catalyzed cycloisomerization between 3-phenoxy acrylic acid derivatives and alkynes via intramolecular cleavage and formation of C–O bond, to give 2,3-disubstituted benzofurans”
S. Ohno, J. Qiu, R. Miyazaki, H. Aoyama, K. Murai, J. Hasegawa, M. Arisawa*,
Org. Lett., 21, 8400-8403 (2019)
DOI: 10.1021/acs.orglett.9b03170
“Selective Synthesis of Primary Anilines from NH3 and Cyclohexanones by Utilizing Preferential Adsorption of Styrene on the Pd Nanoparticle Surface”
Y. Koizumi, X. Jin,* T. Yatabe, R. Miyazaki, J. Hasegawa, K. Nozaki, N. Mizuno, K. Yamaguchi*,
Angew. Chem. Int. Ed., 58, 10893-10897 (2019)
DOI: 10.1002/anie.201903841
“DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C=C Activation via the Ethylene Dioxide Intermediate”
R. Miyazaki, N. Nakatani, S. V. Levchenko, T. Yokoya, K. Nakajima, K. Hara, A. Fukuoka, J. Hasegawa*,
J. Phys. Chem. C, 123, 12706-12715 (2019)
DOI: 10.1021/acs.jpcc.9b00158
“Highly Active and Robust Metalloporphyrin Catalysts for the Synthesis of Cyclic Carbonates from a Broad Range of Epoxides and Carbon Dioxide”,
C. Maeda,* J. Shimonishi, R. Miyazaki, J. Hasegawa,* T. Ema*,
Chem. Eur. J. 22, 6556-6563 (2016)
Hot Article, Frontispiece
DOI: 10.1002/chem.201600164
“Theoretical Study on Highly Active Bifunctional Metalloporphyrin Catalysts for the Coupling Reaction of Epoxides with Carbon Dioxide”
J. Hasegawa,* R. Miyazaki, C. Maeda,* and T. Ema*
Chem. Rec. 16, 2260-2267 (2016)
DOI: 10.1002/tcr.201600053