Theoretical study on single-molecule electron conductivity of paddlewheel-type dichromium(II,II) tetracarboxylate complexes

Naoka Amamizu, Keisuke Sasaki, Mitsuhiro Nishida, Koki Masuda, Ren Inoue, Kaito Taka, Kohei Tada, Ryohei Kishi, Yasutaka Kitagawa

Bulletin of the Chemical Society of Japan　2024/11/28　Research paper (scientific journal)

Theoretical Study on Singlet Fission Dynamics and Triplet Migration Process in Symmetric Heterotrimer Models

Hajime Miyamoto, Kenji Okada, Kohei Tada, Ryohei Kishi, Yasutaka Kitagawa

Molecules　2024/11/19　Research paper (scientific journal)

Neural network potential calculations for melamine adsorption onto Pt (111) compared with density functional theory

Kohei Tada

Chemistry Letters　Vol. 53　No. 10　p. upae173-upae173　2024/09/02　Research paper (scientific journal)

Functionalisation of alkali-resistant nanoporous glass via Au nanoparticle decoration using alkaline impregnation: catalytic activity for CO removal

Kohei Tada, Masato Tsujiguchi, Takumi Tominaga, Masaru Iwao, Hiroaki Sakurai, Tetsuro Jin, Yasushi Maeda

RSC Advances　Vol. 14　No. 12　p. 8214-8221　2024/03　Research paper (scientific journal)

Fluoride Ion in Alcohols: Isopropanol vs Hexafluoroisopropanol

Nozomi Yoneda, Haruka Iyama, Takashi Nagata, Masato Katahira, Yoshiki Ishii, Kohei Tada, Kazuhiko Matsumoto, Rika Hagiwara

The Journal of Physical Chemistry Letters　p. 1677-1685　2024/02/05　Research paper (scientific journal)

Nickel Carbide Nanoparticle Catalyst for Selective Hydrogenation of Nitriles to Primary Amines

Sho Yamaguchi, Daiki Kiyohira, Kohei Tada, Taiki Kawakami, Akira Miura, Takato Mitsudome, Tomoo Mizugaki

Chemistry – A European Journal　2024/01/16　Research paper (scientific journal)

Issues on DFT+U calculations of organic diradicals

Kohei Tada, Yasutaka Kitagawa

Physical Chemistry Chemical Physics　Vol. 25　No. 46　p. 32110-32122　2023/11　Research paper (scientific journal)

CeO2 promotes electrocatalytic formic acid oxidation of Pd-based alloys

Chiranjita Goswami, Biraj Jyoti Borah, Ruprekha Das, Kohei Tada, Shingo Tanaka, Igor P. Prosvirin, Ilyas Z. Ismagilov, Ekaterina V. Matus, Mikhail Kerzhentsev, Pankaj Bharali

Journal of Alloys and Compounds　Vol. 948　p. 169665-169665　2023/07　Research paper (scientific journal)

Investigation of the Interaction Between Au and Brookite TiO₂ Using Transmission Electron Microscopy and Density Functional Theory

Kohei Tada, Yoyo Hinuma, Satoshi Ichikawa, Shingo Tanaka

Bulletin of the Chemical Society of Japan　Vol. 96　No. 4　p. 373-380　2023/04/15　Research paper (scientific journal)

Mechanism of Reductive Fluorination by PTFE-Decomposition Fluorocarbon Gases for WO₃

Hiroki Yamamoto, Kohei Tada, Jinkwang Hwang, Daigorou Hirai, Zenji Hiroi, Kazuhiko Matsumoto, Rika Hagiwara

Inorganic Chemistry　Vol. 62　No. 5　p. 2116-2127　2023/01/23　Research paper (scientific journal)

Model calculations for the prediction of the diradical character of physisorbed molecules: p-benzyne/MgO and p-benzyne/SrO

Kohei Tada, Takashi Kawakami, Yoyo Hinuma

Physical Chemistry Chemical Physics　2023　Research paper (scientific journal)

Elucidation of the mechanism of melamine adsorption on Pt(111) surface via density functional theory calculations

Kohei Tada, Shin-ichi Yamazaki, Masafumi Asahi, Tsutomu Ioroi

Physical Chemistry Chemical Physics　Vol. 25　No. 34　p. 23047-23057　2023　Research paper (scientific journal)

Antiferromagnetic ordering and signatures of enhanced spin-frustration in honeycomb-layered tellurates with Ag bilayers

Sachio Komori, Kohei Tada, Noboru Taguchi, Tomoyasu Taniyama, Titus Masese

Journal of Materials Chemistry C　Vol. 11　No. 33　p. 11213-11217　2023　Research paper (scientific journal)

Honeycomb‐Layered Oxides With Silver Atom Bilayers and Emergence of Non‐Abelian SU(2) Interactions

Titus Masese, Godwill Mbiti Kanyolo, Yoshinobu Miyazaki, Miyu Ito, Noboru Taguchi, Josef Rizell, Shintaro Tachibana, Kohei Tada, Zhen‐Dong Huang, Abbas Alshehabi, Hiroki Ubukata, Keigo Kubota, Kazuki Yoshii, Hiroshi Senoh, Cédric Tassel, Yuki Orikasa, Hiroshi Kageyama, Tomohiro Saito

Advanced Science　Vol. 10　No. 6　p. 2204672-2204672　2022/12/27　Research paper (scientific journal)

Improving Electrochemical Activity of P2‐type Na_2/3Mn_2/3Ni_1/3O₂ by Controlling its Crystallinity

Riki Kataoka, Noboru Taguchi, Kohei Tada, Akihiko Machida, Nobuhiko Takeichi

Batteries & Supercaps　2022/12/13　Research paper (scientific journal)

Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface

Koji Fujimaru, Kohei Tada, Hiroyuki Ozaki, Mitsutaka Okumura, Shingo Tanaka

Surfaces and Interfaces　Vol. 33　p. 102206-102206　2022/10　Research paper (scientific journal)

Methodology for Analysing Surface-immobilised Diradical Character and Theoretical Investigation of Surface Effects

Vacuum and Surface Science　Vol. 65　No. 9　p. 8-13　2022/09　Research paper (scientific journal)

Implications of coordination chemistry to cationic interactions in honeycomb layered nickel tellurates

Kohei Tada, Titus Masese, Godwill Mbiti Kanyolo

Computational Materials Science　Vol. 207　p. 111322-111322　2022/05　Research paper (scientific journal)

Theoretical investigations on the effects of surface adsorptions and unique stacking on the open-shell electronic structures

Vol. 4　No. 2　p. 76-85　2022/04　Research paper (scientific journal)

Diradical Characters of s-Indaceno[1,2,3-cd;5,6,7-c’d’]Diphenalene with and without Interaction with MgO(001)

Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　Vol. 20　p. 2022-011-67　2022/03/19　Research paper (scientific journal)

CO Oxidation Activity of Au on Spinel Titanate Supports: Improvement of Catalytic Activity via Alkali Cation Substitution from Li4Ti5O12 to Na3LiTi5O12

Kohei Tada, Mitsunori Kitta, Shingo Tanaka

Chemistry Letters　Vol. 51　No. 2　p. 157-161　2022/02/05　Research paper (scientific journal)

Properties of spinel-type Ti–Li–M composite oxides (M = Li, Na, Cu, and Ag) predicted by density functional theory

Kohei Tada, Mitsunori Kitta, Shingo Tanaka

Physical Chemistry Chemical Physics　Vol. 24　No. 45　p. 28055-28068　2022　Research paper (scientific journal)

A comparative study of the photocatalytic and optical properties of spinel-type titanates: A report for spinel sodium titanate

Kohei Tada, Hiroaki Sakurai, Mitsunori Kitta, Koji Yazawa, Shingo Tanaka

Journal of Solid State Chemistry　Vol. 304　p. 122593-122593　2021/12　Research paper (scientific journal)

Stability of Zirconium-Substituted Face-Centered Cubic Yttrium Hydride

Riki Kataoka, Kohta Asano, Kouji Sakaki, Mitsunori Kitta, Kohei Tada, Tetsu Kiyobayashi, Hiroyuki Ozaki, Nobuhiko Takeichi, Shigenobu Hayashi, Toru Kimura, Atsunori Kamegawa

Inorganic Chemistry　Vol. 60　No. 23　p. 17715-17721　2021/11/09　Research paper (scientific journal)

Synthesis of cubic silver titanium oxide with a spinel-based structure

Mitsunori Kitta, Toshikatsu Kojima, Riki Kataoka, Kohei Tada

Journal of Solid State Chemistry　Vol. 303　p. 122514-122514　2021/11　Research paper (scientific journal)

Extension of the Linear Response Function of Electron Density to a Plane-wave Basis and the First Application to Periodic Surface Systems

Tomohiro Maruyama, Jinta Ohnari, Kohei Tada, Yoyo Hinuma, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Chemistry Letters　Vol. 50　No. 10　p. 1801-1805　2021/10/05　Research paper (scientific journal)

Pd₂CuCo/C Hybrid with Nanoflower Morphology toward Oxygen Reduction and Formic Acid Oxidation Reactions: Experimental and Computational Studies

Biraj Jyoti Borah, Chiranjita Goswami, Yusuke Yamada, Kohei Tada, Shingo Tanaka, Pankaj Bharali

Energy & Fuels　Vol. 35　No. 14　p. 11515-11524　2021/07/15　Research paper (scientific journal)

Detection of a real heterogeneous catalyst with an inactive oxygen-covered surface: Au/Li4Ti5O12

Kohei Tada, Mitsunori Kitta, Shingo Tanaka

Applied Surface Science　Vol. 554　p. 149624-149624　2021/07　Research paper (scientific journal)

Spin Contamination Errors in DFT+U/Plane-wave Calculations for LixFeF3 Systems (x = 0–1)

Kohei Tada, Masahiro Mori, Shingo Tanaka

Chemistry Letters　Vol. 50　No. 5　p. 1057-1061　2021/05/05　Research paper (scientific journal)

Boosting the electrocatalytic activity of Pd/C by Cu alloying: Insight on Pd/Cu composition and reaction pathway

Chiranjita Goswami, Himadri Saikia, Biraj Jyoti Borah, Manash Jyoti Kalita, Kohei Tada, Shingo Tanaka, Pankaj Bharali

Journal of Colloid and Interface Science　Vol. 587　p. 446-456　2021/04　Research paper (scientific journal)

Face-centered-cubic yttrium trihydride high-pressure phase stabilized at ambient pressures by mechanical milling

Riki Kataoka, Toshikatsu Kojima, Kohei Tada, Mitsunori Kitta, Nobuhiko Takeichi, Kouji Sakaki, Masashi Nozaki, Toru Kimura, Atsunori Kamegawa

Materialia　Vol. 15　p. 100956-100956　2021/03　Research paper (scientific journal)

Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations

Kohei Tada, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Shingo Tanaka

Chemistry Letters　Vol. 50　No. 2　p. 392-396　2021/02/05　Research paper (scientific journal)

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

Kohei Tada, Shusuke Yamanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka

Chemical Physics Letters　Vol. 765　p. 138291-138291　2021/02　Research paper (scientific journal)

Difference in the electron energy loss spectra between the spinel-type Na3LiTi5O12 and Li4Ti5O12 clarified by density functional theory calculations

Kohei Tada, Mitsunori Kitta, Shingo Tanaka

Computational Materials Science　Vol. 188　p. 110240-110240　2021/02　Research paper (scientific journal)

Structural stability of Na-inserted spinel-type sodium titanium oxide

Mitsunori Kitta, Riki Kataoka, Toshikatsu Kojima, Kohei Tada, Shingo Tanaka

Journal of Alloys and Compounds　Vol. 853　p. 157211-157211　2021/02　Research paper (scientific journal)

Different Oxygen Desorption Durabilities of Lithium Titanium Oxides as Confirmed by Transmission Electron Energy-Loss Spectroscopy Analysis of Li4Ti5O12 and β-Li2TiO3 Biphase Specimens

Mitsunori Kitta, Kohei Tada

ACS Applied Energy Materials　Vol. 4　No. 2　p. 1377-1386　2021/01/15　Research paper (scientific journal)

Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices

Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura

Physical Chemistry Chemical Physics　Vol. 23　No. 44　p. 25024-25028　2021　Research paper (scientific journal)

How does the Li-distribution in the 16d sites determine the stability of A(3)(Li,Ti-5)O-12(A = Li and Na)?

Kohei Tada, Hiroyuki Ozaki, Tetsu Kiyobayashi, Mitsunori Kitta, Shingo Tanaka

RSC ADVANCES　Vol. 10　No. 55　p. 33509-33516　2020/09　Research paper (scientific journal)

Bimetallic Palladium Nickel Nanoparticles Anchored on Carbon as High-Performance Electrocatalysts for Oxygen Reduction and Formic Acid Oxidation Reactions

Chiranjita Goswami, Himadri Saikia, Kohei Tada, Shingo Tanaka, Putla Sudarsanam, Suresh K. Bhargava, Pankaj Bharali

ACS APPLIED ENERGY MATERIALS　Vol. 3　No. 9　p. 9285-9295　2020/09　Research paper (scientific journal)

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

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

Molecular Physics　Vol. 119　No. 13　p. e1791989-e1791989　2020/07/13　Research paper (scientific journal)

Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core–Shell Catalyst in Aerobic Oxidation

Akihide Hayashi, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

The Journal of Physical Chemistry C　Vol. 124　No. 31　p. 17039-17047　2020/07/06　Research paper (scientific journal)

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

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

Advanced Theory and Simulations　Vol. 3　No. 7　2020/07　Research paper (scientific journal)

Facile NO-CO elimination over zirconia-coated Cu(1 1 0) surfaces: Further evidence from DFT + U calculations

Hiroaki Koga, Akihide Hayashi, Yoshinori Ato, Kohei Tada, Saburo Hosokawa, Tsunehiro Tanaka, Mitsutaka Okumura

Applied Surface Science　Vol. 508　p. 145252-145252　2020/04　Research paper (scientific journal)

A Potential Cathode Material for Rechargeable Potassium‐Ion Batteries Inducing Manganese Cation and Oxygen Anion Redox Chemistry: Potassium‐Deficient K _0.4 Fe _0.5 Mn _0.5 O ₂

Titus Masese, Kazuki Yoshii, Kohei Tada, Minami Kato, Satoshi Uchida, Keigo Kubota, Toshiaki Ina, Toyoki Okumura, Zhen-Dong Huang, Junya Furutani, Yuki Orikasa, Hiroshi Senoh, Shingo Tanaka, Masahiro Shikano

Energy Technology　Vol. 8　No. 6　p. 2000039-2000039　2020/03/31　Research paper (scientific journal)

Realizing the Single-Phase Spinel-Type Sodium Titanium Oxide with the Li₄Ti₅O₁₂-like Structure for Building Stable Sodium-Ion Batteries

Mitsunori Kitta, Toshikatsu Kojima, Riki Kataoka, Koji Yazawa, Kohei Tada

ACS Applied Materials & Interfaces　Vol. 12　No. 8　p. 9322-9331　2020/02/06　Research paper (scientific journal)

Comparison of Effective Exchange Integrals of H-H and H-He-H Chains vs. Single Molecules: A Theoretical Study

Kohei Tada, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi, Shingo Tanaka

Chemistry Letters　Vol. 49　No. 2　p. 137-140　2020/02/05　Research paper (scientific journal)

Spin contamination errors on spin-polarized density functional theory/plane-wave calculations for crystals of one-dimensional materials

Kohei Tada, Shingo Tanaka, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi

Applied Physics Express　Vol. 12　No. 11　p. 115506-115506　2019/10/17　Research paper (scientific journal)

A comparative study of Na3LiTi5O12 and Li4Ti5O12: Geometric and electronic structures obtained by density functional theory calculations

Kohei Tada, Mitsunori Kitta, Hiroyuki Ozaki, Shingo Tanaka

Chemical Physics Letters　Vol. 731　2019/09　Research paper (scientific journal)

Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments

Hiroaki Koga, Akihide Hayashi, Yoshinori Ato, Kohei Tada, Saburo Hosokawa, Tsunehiro Tanaka, Mitsutaka Okumura

Catalysis Today　Vol. 332　p. 236-244　2019/07　Research paper (scientific journal)

DFT study of the Interaction Between Double-Decker Bis(phtalocyaninato) Yttrium(III) Complex and Au (111) Surface

Kohei Tada, Yasutaka Kitagawa

AMTC Letters　Vol. 6　p. 216-217　2019/06　Research paper (international conference proceedings)

Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach

Y. Ato, A. Hayashi, K. Tada, H. Koga, T. Kawakami, S. Yamanaka, M. Okumura

Chem. Phys. Lett.　Vol. 724　p. 115-121　2019/03/29　Research paper (scientific journal)

Monte-Carlo simulation combined with density functional theory to investigate the equilibrium thermodynamics of electrode materials: lithium titanates as model compounds

Hiroyuki Ozaki, Kohei Tada, Tetsu Kiyobayashi

Physical Chemistry Chemical Physics　Vol. 21　No. 28　p. 15551-15559　2019　Research paper (scientific journal)

NO-CO Reaction Over Metal-supported Ultrathin Oxide Films: Evaluating Novel Catalysts by Density-functional Theory Calculations

Hiroaki Koga, Kohei Tada, Akihide Hayashi, Yoshinori Ato, Mitsutaka Okumura

Journal of Computer Chemistry, Japan　Vol. 18　No. 1　p. 1-8　2019　Research paper (scientific journal)

Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface

Kohei Tada, Hiroaki Koga, Hiroaki Sakurai, Shingo Tanaka, Yoshinori Ato, Akihide Hayashi, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Applied Surface Science　Vol. 465　p. 1003-1013　2019/01　Research paper (scientific journal)

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

Kohei Tada, Tomohiro Maruyama, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka

Molecules　Vol. 24　No. 3　2019/01　Research paper (scientific journal)

Theoretical study of correlations between the coordination structures and catalytic activities in polymer-stabilized au nanocluster catalysts

Yoshinori Ato, Akihide Hayashi, Hiroaki Koga, Kohei Tada, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

Journal of Computational Chemistry　Vol. 40　No. 1　p. 222-228　2018/11/19　Research paper (scientific journal)

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

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

Molecular Physics　Vol. 117　No. 17　p. 2251-2259　2018/09　Research paper (scientific journal)

Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis

Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka

Chemical Physics Letters　Vol. 701　p. 103-108　2018/06/01　Research paper (scientific journal)

Stability of Layered Rhodium Octaethylporphyrin in Water Studied by Atomic Force Microscopy

Yasushi Maeda, Kohei Tada, Shin-ichi Yamazaki

e-Journal of Surface Science and Nanotechnology　Vol. 16　p. 253-256　2018/06　Research paper (scientific journal)

Theoretical Investigation of Surface Oxidation of NiO/Au Core-Shell Catalyst

Akihide Hayashi, Yoshinori Ato, Kohei Tada, Hiroaki Koga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　Vol. 16　p. 242-246　2018/06　Research paper (scientific journal)

Au Atom Diffusions on Reduced and Cl-Adsorbed Rutile TiO2(110) Surfaces: A DFT + U Study

Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Akihide Hayashi, Yoshinori Ato, Takashi Kawakami, Shusuke Yamanaka

e-Journal of Surface Science and Nanotechnology　Vol. 16　p. 267-273　2018/06　Research paper (scientific journal)

Clarification of the interaction between Au atoms and the anatase TiO2 (112) surface using density functional theory

Kohei Tada, Hiroaki Koga, Mitsutaka Okumura, Shingo Tanaka

Surface Science　Vol. 670　p. 23-32　2018/04/01　Research paper (scientific journal)

Theoretical investigation on the interaction between Rh octaethylporphyrin and a graphite basal surface: a comparison study of DFT, DFT-D, and AFM.

Tada Kohei, Maeda Yasushi, Ozaki Hiroyuki, Tanaka Shingo, Yamazaki Shin-Ichi

Physical chemistry chemical physics : PCCP　Vol. 20　p. 20235-20246　2018　Research paper (scientific journal)

TiO2 crystal structure dependence of low-temperature CO oxidation catalyzed by Au/TiO2

Kohei Tada, Yasushi Maeda, Hiroaki Koga, Mitsutaka Okumura

Chemistry Letters　Vol. 47　No. 2　p. 200-203　2018　Research paper (scientific journal)

High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study

Hiroaki Koga, Kohei Tada, Akihide Hayashi, Yoshinori Ato, Mitsutaka Okumura

CATALYSIS LETTERS　Vol. 147　No. 7　p. 1827-1833　2017/07　Research paper (scientific journal)

Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study

Kohei Tada, Hiroaki Koga, Akihide Hayashi, Yudai Kondo, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

APPLIED SURFACE SCIENCE　Vol. 411　p. 149-162　2017/07　Research paper (scientific journal)

Theoretical Clarification of the Coexistence of Cl Effects on Au/TiO2: The Interaction between Au Clusters and the TiO2 Surface, and the Aggregation of Au Clusters on the TiO2 Surface

Kohei Tada, Hiroaki Koga, Akihide Hayashi, Yudai Kondo, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN　Vol. 90　No. 5　p. 506-519　2017/05　Research paper (scientific journal)

Potential of Titania-covered Ag Catalysts for NOx Reduction: A DFT Study

Hiroaki Koga, Kohei Tada, Akihide Hayashi, Yoshinori Ato, Mitsutaka Okumura

CHEMISTRY LETTERS　Vol. 46　No. 4　p. 456-459　2017/04　Research paper (scientific journal)

Advances in polymer-stabilized Au nano-cluster catalysis : Interplay of theoretical calculations and experiments

Hiroaki Koga, Kohei Sakata, Yoshinori Ato, Akihide Hayashi, Kohei Tada, Mitsutaka Okumura

CHINESE JOURNAL OF CATALYSIS　Vol. 37　No. 10　p. 1588-1593　2016/10

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

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

CHEMISTRY LETTERS　Vol. 45　No. 3　p. 344-346　2016/03　Research paper (scientific journal)

DFT study of catalytic activity of an ultrathin TiO2(110) layer covering Au(112): O-2 activation, CO oxidation, and replacing Au with Ag

Hiroaki Koga, Kohei Tada, Mitsutaka Okumura

CATALYSIS COMMUNICATIONS　Vol. 77　p. 79-82　2016/03　Research paper (scientific journal)

Density Functional Theory Study of Active Oxygen at the Perimeter of Au/TiO2 Catalysts

Hiroaki Koga, Kohei Tada, Mitsutaka Okumura

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 119　No. 46　p. 25907-25916　2015/11　Research paper (scientific journal)

DFT Study of CO Oxidation Catalyzed by Au/TiO2: Activity of Small Clusters

Hiroaki Koga, Kohei Tada, Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　Vol. 13　p. 129-134　2015　Research paper (scientific journal)

Theoretical Investigation on the Au-Anchor Site in Phosphate-Doped Au/Al2O3 Catalysts

Kohei Tada, Hiroaki Koga, Kohei Sakata, Atsushi Oguni, Toru Saito, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

e-Journal of Surface Science and Nanotechnology　Vol. 13　p. 380-384　2015　Research paper (scientific journal)

DFT study of CO oxidation over Au/TiO2(110): The extent of the reactive perimeter zone

Hiroaki Koga, Kohei Tada, Mitsutaka Okumura

CHEMICAL PHYSICS LETTERS　Vol. 610　p. 76-81　2014/08　Research paper (scientific journal)

Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes

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

CHEMISTRY LETTERS　Vol. 43　No. 6　p. 880-882　2014/06　Research paper (scientific journal)

DFT calculations for Au adsorption onto a reduced TiO2 (110) surface with the coexistence of Cl

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

MOLECULAR PHYSICS　Vol. 112　No. 3-4　p. 365-378　2014/02　Research paper (scientific journal)

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

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

MOLECULAR PHYSICS　Vol. 112　No. 3-4　p. 385-392　2014/02　Research paper (scientific journal)

DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen

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

CHEMICAL PHYSICS LETTERS　Vol. 579　p. 94-99　2013/07　Research paper (scientific journal)

DFT Calculations of the Heterojunction Effect for Precious Metal Cluster Catalysts

M. Okumura, K. Sakata, K. Tada, S. Yamada, K. Okazaki, Y. Kitagawa, T. Kawakami, S. Yamanaka

Quantum Systems in Chemistry and Physics　Vol. 26　p. 363-375　2012/10/29　Part of collection (book)