Works by Okumura, Mitsutaka

Results: 96

Transition-state search algorithm based on deep reinforcement learning.

Published in:

Chemistry Letters, 2025, v. 54, n. 5, p. 1, doi. 10.1093/chemle/upaf098

By:

Kikkawa, Takechika;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka

Publication type:

Article

Vital Role of Moisture in the Catalytic Activity of Supported Gold Nanoparticles ( The authors would like to acknowledge Dr. Satoshi Ichikawa for his TEM observations, as well as Mr. Takeshi Yamashita and Mr. Akihiko Yamaguchi for their assistance in catalyst preparation and activity measurements. The authors would also express their deep thanks to Prof. Ted S. Oyama for his critical comments and valuable discussion. )

Published in:

Angewandte Chemie, 2004, v. 116, n. 16, p. 2181, doi. 10.1002/ange.200453796

By:

Masakazu Daté;
Mitsutaka Okumura;
Susumu Tsubota;
Masatake Haruta

Publication type:

Article

Modification of MOF catalysts by manipulation of counter-ions: experimental and theoretical studies of photochemical hydrogen production from water over microporous diruthenium (II, III) coordination polymers.

Published in:

Supramolecular Chemistry, 2011, v. 23, n. 3/4, p. 287, doi. 10.1080/10610278.2010.527976

By:

Kataoka, Yusuke;
Miyazaki, Yuhei;
Sato, Konomi;
Saito, Toru;
Nakanishi, Yasuyuki;
Kiatagwa, Yasutaka;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi;
Mori, Wasuke

Publication type:

Article

Theoretical study of absorption spectrum of dirhodium tetracarboxylate complex [Rh2(CH3COO)4(H2O)2] in aqueous solution revisited.

Published in:

Supramolecular Chemistry, 2011, v. 23, n. 3/4, p. 329, doi. 10.1080/10610278.2010.534553

By:

Kataoka, Yusuke;
Kitagawa, Yasutaka;
Saito, Toru;
Nakanishi, Yasuyuki;
Sato, Konomi;
Miyazaki, Yuhei;
Kawakami, Takashi;
Okumura, Mitsutaka;
Mori, Wasuke;
Yamaguchi, Kizashi

Publication type:

Article

Theoretical studies on the electronic structure of the synthetic complex of soluble methanemonooxygenase intermediate Q.

Published in:

Supramolecular Chemistry, 2011, v. 23, n. 1/2, p. 83, doi. 10.1080/10610278.2010.510560

By:

Saito, Toru;
Kataoka, Yusuke;
Nakanishi, Yasuyuki;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Theoretical studies on the structural and magnetic property of arginase active site.

Published in:

Supramolecular Chemistry, 2011, v. 23, n. 1/2, p. 22, doi. 10.1080/10610278.2010.506552

By:

Saito, Toru;
Kataoka, Yusuke;
Nakanishi, Yasuyuki;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Theoretical investigation of hydroamination of alkenes with aqueous ammonia by Pt/TiO2 photocatalyst.

Published in:

Chemistry Letters, 2025, v. 54, n. 4, p. 1, doi. 10.1093/chemle/upaf078

By:

Toyao, Taiki;
Ohkuma, Kenta;
Yonemori, Tomohisa;
Ishimaru, Yuhki;
Hamada, Yasutaka;
Kawakami, Takashi;
Yamanaka, Shusuke;
Yoshida, Hisao;
Okumura, Mitsutaka

Publication type:

Article

Theoretical investigation of allyl alcohol isomerization over NiO-supported au catalysts.

Published in:

Chemistry Letters, 2024, v. 53, n. 4, p. 1, doi. 10.1093/chemle/upae053

By:

Yuhki Ishimaru;
Koji Fujimaru;
Tamao Ishida;
Makoko Tokunaga;
Takashi Kawakami;
Shusuke Yamanaka;
Mitsutaka Okumura

Publication type:

Article

Theoretical Study on TiOOH Production over Au/TiO2 Catalyst -Support Dependency of Propylene Oxide Production-.

Published in:

Chemistry Letters, 2023, v. 52, n. 12, p. 861, doi. 10.1246/cl.230367

By:

Yasutaka Hamada;
Yuki Mishima;
Tomohisa Yonemori;
Takashi Kawakami;
Shusuke Yamanaka;
Mitsutaka Okumura

Publication type:

Article

Gibbs Energy of Hydrogen Adsorption on Pt Surface by Machine Learning Potential and Metadynamics.

Published in:

Chemistry Letters, 2021, v. 50, n. 7, p. 1329, doi. 10.1246/cl.210137

By:

Akihide Hayashi;
Yoshinori Ato;
Akira Yamamoto;
Hisao Yoshida;
Shusuke Yamanaka;
Takashi Kawakami;
Mitsutaka Okumura

Publication type:

Article

DFT Study for Selective Adsorption of 1,3-Dimethyltrisulfane Responsible for Aged Odor in Japanese Sake Using Supported Gold Nanoparticles.

Published in:

Chemistry Letters, 2020, v. 49, n. 3, p. 218, doi. 10.1246/cl.190868

By:

Ayaka Sonoura;
Akihide Hayashi;
Yoshinori Ato;
Hiroaki Koga;
Haruno Murayama;
Makoto Tokunaga;
Mitsutaka Okumura

Publication type:

Article

Theoretical Investigation for Heterojunction Effects in Polymer-stabilized Au Nanocluster Catalysis: Difference in Catalytic Activity between Au:PVP and Au:PAA.

Published in:

Chemistry Letters, 2016, v. 45, n. 3, p. 344, doi. 10.1246/cl.151149

By:

Kohei Sakata;
Yoshinori Ato;
Kohei Tada;
Hiroaki Koga;
Shusuke Yamanaka;
Takashi Kawakami;
Toru Saito;
Mitsutaka Okumura

Publication type:

Article

Formation of Gold Clusters on La-Ni Mixed Oxides and Its Catalytic Performance for Isomerization of Allylic Alcohols to Saturated Aldehydes.

Published in:

Chemistry Letters, 2014, v. 43, n. 8, p. 1368, doi. 10.1246/cl.140369

By:

Tamao Ishida;
Jun Aimoto;
Akiyuki Hamasaki;
Hironori Ohashi;
Tetsuo Honma;
Takushi Yokoyama;
Kohei Sakata;
Mitsutaka Okumura;
Makoto Tokunaga

Publication type:

Article

Theoretical Investigation on the Optical Properties of Diphosphine-protected Au8 Cluster Complexes.

Published in:

Chemistry Letters, 2014, v. 43, n. 6, p. 880, doi. 10.1246/cl.140149

By:

Sachio Hayashi;
Kohei Tada;
Kohei Sakata;
Hiroaki Koga;
Shusuke Yamanaka;
Takashi Kawakami;
Yasutaka Kitagawa;
Mitsutaka Okumura

Publication type:

Article

Photocatalytic Hydrogen Production from Water Using Heterogeneous Two-dimensional Rhodium Coordination Polymer [Rh2(p-BDC)2]n.

Published in:

Chemistry Letters, 2010, v. 39, n. 4, p. 19, doi. 10.1246/cl.2010.358

By:

Kataoka, Yusuke;
Sato, Konomi;
Miyazaki, Yuhei;
Suzuki, Yuto;
Tanaka, Hiroshi;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Okumura, Mitsutaka;
Mori, Wasuke

Publication type:

Article

Theoretical Study of the Change in the Magnetism and Conductivity of Diethylspirobiphenalenyl.

Published in:

Chemistry Letters, 2007, v. 36, n. 8, p. 1000, doi. 10.1246/cl.2007.1000

By:

Takenaka, Mao;
Taniguchi, Takeshi;
Kawakami, Takashi;
Kitagawa, Yasutaka;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Direct Production of Hydrogen Peroxide from H[sub2] and O[sub2] over Highly Dispersed Au catalysts.

Published in:

Chemistry Letters, 2003, v. 32, n. 9, p. 822, doi. 10.1246/cl.2003.822

By:

Okumura, Mitsutaka;
Kitagawa, Yasutaka;
Yamagcuhi, Kizashi;
Akita, Tomoki;
Tsubota, Susumu;
Haruta, Masatake

Publication type:

Article

Supported Noble Metal Catalysts and Adsorbents with Soft Lewis Acid Functions.

Published in:

Chemical Record, 2023, v. 23, n. 11, p. 1, doi. 10.1002/tcr.202300148

By:

Murayama, Haruno;
Huang, Qi‐An;
Yamamoto, Eiji;
Tokunaga, Makoto;
Ishida, Tamao;
Okumura, Mitsutaka;
Honma, Tetsuo;
Fujitani, Tadahiro;
Isogai, Atsuko

Publication type:

Article

Advances in Gold Catalysis and Understanding the Catalytic Mechanism.

Published in:

Chemical Record, 2016, v. 16, n. 5, p. 2278, doi. 10.1002/tcr.201600046

By:

Ishida, Tamao;
Koga, Hiroaki;
Okumura, Mitsutaka;
Haruta, Masatake

Publication type:

Article

TEM observations of Au and Ir particles supported on CeO2.

Published in:

Journal of Electron Microscopy, 2005, v. 54, p. i81

By:

Akita, Tomoki;
Okumura, Mitsutaka;
Tanaka, Koji;
Kohyama, Masanori;
Tsubota, Susumu;
Haruta, Masatake

Publication type:

Article

Structural analyses by TEM of iridium deposited on TiO2 powder and rutile single crystal.

Published in:

Journal of Electron Microscopy, 2004, v. 53, n. 1, p. 29, doi. 10.1093/jmicro/53.1.29

By:

Tomoki Akita;
Mitsutaka Okumura;
Koji Tanaka;
Susumu Tsubota

Publication type:

Article

Electron holographic 3‐D nano‐analysis of Au/TiO2 catalyst at interface.

Published in:

Journal of Electron Microscopy, 2003, v. 52, n. 1, p. 21, doi. 10.1093/jmicro/52.1.21

By:

Ichikawa*, Satoshi;
Akita, Tomoki;
Okumura, Mitsutaka;
Haruta, Masatake;
Tanaka, Koji;
Kohyama, Masanori

Publication type:

Article

Clarification of the Relationship between the Magnetic and Conductive Properties of Infinite Chains in Trioxotriangulene Radical Crystals by Spin‐Projected DFT/Plane‐Wave Calculations.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 7, p. 1, doi. 10.1002/adts.202000050

By:

Tada, Kohei;
Kawakami, Takashi;
Tanaka, Shingo;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems.

Published in:

Molecular Physics, 2021, v. 119, n. 13, p. 1, doi. 10.1080/00268976.2020.1791989

By:

Tada, Kohei;
Hayashi, Akihide;
Maruyama, Tomohiro;
Koga, Hiroaki;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Tanaka, Shingo

Publication type:

Article

Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing.

Published in:

Molecular Physics, 2020, v. 118, n. 21/22, p. 1, doi. 10.1080/00268976.2020.1760388

By:

Miyagawa, Koichi;
Shoji, Mitsuo;
Isobe, Hiroshi;
Yamanaka, Shusuke;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Free energy reaction root mapping of alanine tripeptide in water.

Published in:

Molecular Physics, 2019, v. 117, n. 17, p. 2284, doi. 10.1080/00268976.2018.1537525

By:

Mitsuta, Yuki;
Kästner, Johannes;
Yamanaka, Shusuke;
Kawakami, Takashi;
Okumura, Mitsutaka

Publication type:

Article

Effect of spin contamination error on surface catalytic reaction: NO reduction by core-shell catalysts.

Published in:

Molecular Physics, 2019, v. 117, n. 17, p. 2251, doi. 10.1080/00268976.2018.1522457

By:

Tada, Kohei;
Koga, Hiroaki;
Ato, Yoshinori;
Hayashi, Akihide;
Okumura, Mitsutaka;
Tanaka, Shingo

Publication type:

Article

Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals.

Published in:

Molecular Physics, 2017, v. 115, n. 17/18, p. 2267, doi. 10.1080/00268976.2017.1337251

By:

Kawakami, Takashi;
Saito, Toru;
Sharma, Sandeep;
Yamanaka, Shusuke;
Yamada, Satoru;
Nakajima, Takahito;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

UNO DMRG CASCI calculations of effective exchange integrals for m -phenylene-bis-methylene spin clusters.

Published in:

Molecular Physics, 2017, v. 115, n. 17/18, p. 2154, doi. 10.1080/00268976.2017.1301586

By:

Kawakami, Takashi;
Sano, Shinsuke;
Saito, Toru;
Sharma, Sandeep;
Shoji, Mitsuo;
Yamada, Satoru;
Takano, Yu;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Nakajima, Takahito;
Yamaguchi, Kizashi

Publication type:

Article

QM/MM study of hydrolysis of arginine catalysed by arginase.

Published in:

Molecular Physics, 2016, v. 114, n. 3/4, p. 431, doi. 10.1080/00268976.2015.1078506

By:

Saito, Toru;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka

Publication type:

Article

Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases.

Published in:

Molecular Physics, 2016, v. 114, n. 3/4, p. 380, doi. 10.1080/00268976.2015.1076581

By:

Mitsuta, Yuki;
Yamanaka, Shusuke;
Saito, Toru;
Kawakami, Takashi;
Yamaguchi, Kizashi;
Okumura, Mitsutaka;
Nakamura, Haruki

Publication type:

Article

Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules.

Published in:

Molecular Physics, 2015, v. 113, n. 3/4, p. 336, doi. 10.1080/00268976.2014.944955

By:

Yamanaka, Shusuke;
Mitsuta, Yuki;
Okumura, Mitsutaka;
Yamaguchi, Kizashi;
Nakamura, Haruki

Publication type:

Article

DFT calculations for aerobic oxidation of alcohols over neutral Au 6 cluster.

Published in:

Molecular Physics, 2014, v. 112, n. 3/4, p. 385, doi. 10.1080/00268976.2013.828857

By:

Sakata, Kohei;
Tada, Kohei;
Yamada, Satoru;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka

Publication type:

Article

DFT calculations for Au adsorption onto a reduced TiO 2 (110) surface with the coexistence of Cl.

Published in:

Molecular Physics, 2014, v. 112, n. 3/4, p. 365, doi. 10.1080/00268976.2013.822113

By:

Tada, Kohei;
Sakata, Kohei;
Yamada, Satoru;
Okazaki, Kazuyuki;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yamanaka, Shusuke;
Okumura, Mitsutaka

Publication type:

Article

MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature of through-bond exchange interactions.

Published in:

Molecular Physics, 2010, v. 108, n. 19/20, p. 2559, doi. 10.1080/00268976.2010.512571

By:

Nishihara, Satomichi;
Saito, Toru;
Yamanaka, Shusuke;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals.

Published in:

Molecular Physics, 2010, v. 108, n. 19/20, p. 2533, doi. 10.1080/00268976.2010.508755

By:

Saito, Toru;
Nishihara, Satomichi;
Yamanaka, Shusuke;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Hydrogen Dissociation by Gold Clusters.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 50, p. 9515, doi. 10.1002/anie.200905380

By:

Fujitani, Tadahiro;
Nakamura, Isao;
Akita, Tomoki;
Okumura, Mitsutaka;
Haruta, Masatake

Publication type:

Article

Automated Exploration of Free Energy Landscapes Based on Umbrella Integration.

Published in:

International Journal of Molecular Sciences, 2018, v. 19, n. 4, p. 937, doi. 10.3390/ijms19040937

By:

Yuki Mitsuta;
Takashi Kawakami;
Mitsutaka Okumura;
Shusuke Yamanaka

Publication type:

Article

Linear Response Function of Bond-Order.

Published in:

International Journal of Molecular Sciences, 2016, v. 17, n. 11, p. 1779, doi. 10.3390/ijms17111779

By:

Nayuta Suzuki;
Yuki Mitsuta;
Mitsutaka Okumura;
Shusuke Yamanaka

Publication type:

Article

Harnessing Free Sulfate Groups in Glycosylation Reactions.

Published in:

Angewandte Chemie, 2025, v. 137, n. 4, p. 1, doi. 10.1002/ange.202416743

By:

Maki, Yuta;
Manbo, Akihiro;
Abe, Junpei;
Nobutou, Hiroki;
Hirao, Kohtaro;
Okamoto, Ryo;
Izumi, Masayuki;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Kajihara, Yasuhiro

Publication type:

Article

Effect of Impurity and Pretreatment Conditions on the Catalytic Activity of Au Powder for CO Oxidation.

Published in:

Catalysis Letters, 2004, v. 97, n. 3/4, p. 203, doi. 10.1023/B:CATL.0000038585.12878.9a

By:

Iizuka, Yasuo;
Kawamoto, Aya;
Akita, Kazuhiro;
Daté, Masakazu;
Tsubota, Susumu;
Okumura, Mitsutaka;
Haruta, Masatake

Publication type:

Article

Methanol synthesis from carbon monoxide and hydrogen catalyzed over Pd/CeO2 prepared by the deposition–precipitation method.

Published in:

Catalysis Letters, 2000, v. 64, n. 1, p. 23, doi. 10.1023/A:1019070516657

By:

Shen, Wen Jie;
Ichihashi, Yuichi;
Okumura, Mitsutaka;
Matsumura, Yasuyuki

Publication type:

Article

Chemical vapor deposition of gold on Al2O3, SiO2, and TiO2 for the oxidation of CO and of H2.

Published in:

Catalysis Letters, 1998, v. 51, n. 1/2, p. 53, doi. 10.1023/A:1019020614336

By:

Okumura, Mitsutaka;
Nakamura, Shyunichi;
Tsubota, Susumu;
Nakamura, Toshiko;
Azuma, Masashi;
Haruta, Masatake

Publication type:

Article

Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 1, p. 21, doi. 10.1002/jcc.23100

By:

Matsui, Toru;
Kitagawa, Yasutaka;
Okumura, Mitsutaka;
Shigeta, Yasuteru;
Sakaki, Shigeyoshi

Publication type:

Article

Consistent scheme for computing standard hydrogen electrode and redox potentials.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 1, p. 21, doi. 10.1002/jcc.23100

By:

Matsui, Toru;
Kitagawa, Yasutaka;
Okumura, Mitsutaka;
Shigeta, Yasuteru;
Sakaki, Shigeyoshi

Publication type:

Article

Catalytically highly active top gold atom on palladium nanocluster.

Published in:

Nature Materials, 2012, v. 11, n. 1, p. 49, doi. 10.1038/nmat3143

By:

Zhang, Haijun;
Watanabe, Tatsuya;
Okumura, Mitsutaka;
Haruta, Masatake;
Toshima, Naoki

Publication type:

Article

Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X = 5, 6) cluster in the Kok cycle Si (i = 0–3) of oxygen evolving complex of photosystem II

Published in:

Physiologia Plantarum, 2019, v. 166, n. 1, p. 44, doi. 10.1111/ppl.12960

By:

Yamaguchi, Kizashi;
Yamanaka, Shusuke;
Isobe, Hiroshi;
Shoji, Mitsuo;
Miyagawa, Kouichi;
Nakajima, Takahito;
Kawakami, Takashi;
Okumura, Mitsutaka

Publication type:

Article

Selective adsorption of 1,3-dimethyltrisulfane (DMTS) responsible for aged odour in Japanese sake using supported gold nanoparticles.

Published in:

Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-34217-w

By:

Murayama, Haruno;
Yamamoto, Yusuke;
Tone, Misaki;
Hasegawa, Takayuki;
Kimura, Moemi;
Ishida, Tamao;
Isogai, Atsuko;
Fujii, Tsutomu;
Okumura, Mitsutaka;
Tokunaga, Makoto

Publication type:

Article

DFT studies of the characteristics of Pd–Pt core–shell clusters.

Published in:

Research on Chemical Intermediates, 2008, v. 34, n. 8/9, p. 737, doi. 10.1007/BF03036932

By:

Okumura, Mitsutaka;
Sakane, Satoshi;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Toshima, Naoki;
Yamaguchi, Kizashi

Publication type:

Article

Vital Role of Moisture in the Catalytic Activity of Supported Gold Nanoparticles ( The authors would like to acknowledge Dr. Satoshi Ichikawa for his TEM observations, as well as Mr. Takeshi Yamashita and Mr. Akihiko Yamaguchi for their assistance in catalyst preparation and activity measurements. The authors would also express their deep thanks to Prof. Ted S. Oyama for his critical comments and valuable discussion. )

Published in:

Angewandte Chemie International Edition, 2004, v. 43, n. 16, p. 2129, doi. 10.1002/anie.200453796

By:

Masakazu Daté;
Mitsutaka Okumura;
Susumu Tsubota;
Masatake Haruta

Publication type:

Article