Van der Waals density functional study of n -alkane adsorbed on metal surfaces

Yuji Hamamoto, Takanori Shimada, Tomohiro Kimura, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

Physical Review B　2024/08/07　Research paper (scientific journal)

Improvement of Oxygen Storage Capacity by Charge Transfer via Oxygen Ions in Sr₃Fe_2–xNi_xO_7.0−δ

Tadashi Ota, Yoshitada Morikawa

Chemistry of Materials　Vol. 36　No. 17　p. 8159-8173　2024/08/02　Research paper (scientific journal)

Experimental and theoretical investigation of nanodiamond insertion on the interlayer interaction in multilayer stacking graphene

Mingda Ding, Taiki Inoue, John Isaac Enriquez, Harry Handoko Halim, Yui Ogawa, Yoshitaka Taniyasu, Yuji Hamamoto, Yoshitada Morikawa, Yoshihiro Kobayashi

Carbon　p. 119464-119464　2024/07　Research paper (scientific journal)

Origin of the surface facet dependence in the thermal degradation of the diamond (111) and (100) surfaces in vacuum investigated by machine learning molecular dynamics simulations

John Isaac G. Enriquez, Harry Handoko Halim, Takahiro Yamasaki, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa

Carbon　Vol. 226　p. 119223-119223　2024/06　Research paper (scientific journal)

Origin of the Surface Facet Dependence in the Oxidative Etching of the Diamond (111) and (100) Surfaces from First-Principles Calculations

John Isaac G. Enriquez, Takahiro Yamasaki, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa

The Journal of Physical Chemistry C　Vol. 128　No. 15　p. 6294-6308　2024/04/08　Research paper (scientific journal)

CO Hydrogenation Promoted by Oxygen Atoms Adsorbed onto Cu(100)

Kaito Nagita, Kazuhide Kamiya, Shuji Nakanishi, Yuji Hamamoto, Yoshitada Morikawa

The Journal of Physical Chemistry C　Vol. 128　No. 11　p. 4607-4615　2024/03/13　Research paper (scientific journal)

Stability of Pd_xO_y Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance

Thanh Ngoc Pham, Beatriz Andrea Choi Tan, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

ACS Catalysis　Vol. 14　No. 3　p. 1443-1458　2024/01/12　Research paper (scientific journal)

Identification of chemical species on plasma-treated polytetrafluoroethylene surface by ab-initio calculations of core-energy-level shift in X-ray photoelectron spectra

Nishino, M., Inagaki, K., Morikawa, Y., Yamamura, K., Ohkubo, Y.

Applied Surface Science　Vol. 655　2024/01/08　Research paper (scientific journal)

Origin of surface-bonded oxygen on dendritic Ag particles towards 3D-nanocrystalline carbon formation during CO2 electrochemical reduction reaction

Suthasinee Watmanee, Thitikarn Klinaubol, Rungkiat Nganglumpoon, Piriya Pinthong, Ace Christian Serraon, Meliton R. Chiong III, Yoshitada Morikawa, Joongjai Panpranot

Chemical Engineering Journal　Vol. 480　p. 148182-148182　2024/01　Research paper (scientific journal)

Effect of fluorine substitution on the electronic states and conductance of CuPc on Cu(100)

Okuyama, H., Kuwayama, S., Hatta, S., Aruga, T., Hamamoto, Y., Shimada, T., Hamada, I., Morikawa, Y.

Applied Surface Science　Vol. 643　2024/01　Research paper (scientific journal)

Density Functional Theory Simulation of Iron-Montmorillonite as Carbon Dioxide Adsorber

Husni Ihsudha, Triati Dewi, Kencana Wungu, Suprijadi, Yoshitada Morikawa

Indonesian Journal of Physics　Vol. 34　No. 2　p. 26-31　2023/12/29　Research paper (scientific journal)

Machine-learned search for the stable structures of silicene on Ag(111)

Hamamoto, Y., Pham, T.N., Bisbo, M.K., Hammer, B., Morikawa, Y.

Physical Review Materials　Vol. 7　No. 12　2023/12/21　Research paper (scientific journal)

Reduction of Interlayer Interaction in Multilayer Stacking Graphene with Carbon Nanotube Insertion: Insights from Experiment and Simulation

Mingda Ding, Taiki Inoue, John Isaac Enriquez, Harry Handoko Halim, Yui Ogawa, Yoshitaka Taniyasu, Yuji Hamamoto, Yoshitada Morikawa, Yoshihiro Kobayashi

The Journal of Physical Chemistry C　2023/12/01　Research paper (scientific journal)

Catalyst enhancement approach for improving the removal rate and stability of silica glass polishing via catalyzed chemical etching in pure water

Daisetsu Toh, Kiyoto Kayao, Pho Van Bui, Kouji Inagaki, Yoshitada Morikawa, Kazuto Yamauchi, Yasuhisa Sano

Precision Engineering　Vol. 84　p. 21-27　2023/11　Research paper (scientific journal)

Chiral Recognition Mechanism of Two-Dimensional Self-Assembly Formed by [7]Thiaheterohelicene

Changqing Ye, Takuma Hattori, Yuji Hamamoto, Pawel Krukowski, Kouji Inagaki, Akira Saito, Hideji Osuga, Yoshitada Morikawa, Yuji Kuwahara

The Journal of Physical Chemistry C　Vol. 127　No. 43　p. 21305-21312　2023/10/25　Research paper (scientific journal)

Electronic and optical properties of the hydrogen boride sheet from the many-body perturbation theory

Luong Thi Ta, Yoshitada Morikawa, Ikutaro Hamada

JOURNAL OF PHYSICS-CONDENSED MATTER　Vol. 35　No. 43　2023/10　Research paper (scientific journal)

First-Principles Microkinetic Study of NO Reduction on Cu Catalysts

Muhammad Rifqi Al Fauzan, Thanh Ngoc Pham, Harry Handoko Halim, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

The Journal of Physical Chemistry C　Vol. 127　No. 39　p. 19451-19467　2023/09/26　Research paper (scientific journal)

Controlling Photoinduced H-2 Release from Freestanding Borophane Sheets Under UV Irradiation by Tuning B-H Bonds

Miwa Hikichi, Junpei Takeshita, Natsumi Noguchi, Shin-ichi Ito, Yukihiro Yasuda, Luong Thi Ta, Kurt Irvin M. Rojas, Iwao Matsuda, Satoshi Tominaka, Yoshitada Morikawa, Ikutaro Hamada, Masahiro Miyauchi, Takahiro Kondo

ADVANCED MATERIALS INTERFACES　Vol. 10　No. 25　2023/09　Research paper (scientific journal)

Polymorphs of Titanium Dioxide: An Assessment of the Variants of Projector Augmented Wave Potential of Titanium on Their Geometric and Dielectric Properties

Pradeep R. Varadwaj, Van An Dinh, Yoshitada Morikawa, Ryoji Asahi

ACS Omega　Vol. 8　No. 24　p. 22003-22017　2023/06/07　Research paper (scientific journal)

Origin of Unexpected Ir³⁺ in a Superconducting Candidate Sr₂IrO₄ System Analyzed by Photoelectron Holography

Rie Horie, Tomohiro Matsushita, Sota Kawamura, Tsubasa Hase, Kazumasa Horigane, Hiroki Momono, Soichiro Takeuchi, Masaki Tanaka, Hiroto Tomita, Yusuke Hashimoto, Kaya Kobayashi, Yuichi Haruyama, Hiroshi Daimon, Yoshitada Morikawa, Munetaka Taguchi, Jun Akimitsu

Inorganic Chemistry　Vol. 62　No. 28　p. 10897-10904　2023/06/02　Research paper (scientific journal)

ZnO with engineered surface defects as a competent photocatalyst for CO2 photoreduction into valuable fuels under simulated solar light irradiation

Rabiatul Aliah Mahmud, Khozema Ahmed Ali, Lutfi Kurnianditia Putri, Yoshitada Morikawa, Abdul Rahman Mohamed

Journal of Environmental Chemical Engineering　Vol. 11　No. 3　p. 109637-109637　2023/06　Research paper (scientific journal)

The quantitative study of methane adsorption on the Pt(997) step surface as the initial process for reforming reactions

Choi, Y.H., Putra, S.E.M., Shiozawa, Y., Tanaka, S., Mukai, K., Hamada, I., Morikawa, Y., Yoshinobu, J.

Surface Science　Vol. 732　p. 122284-122284　2023/06　Research paper (scientific journal)

Acetylcholine Conformational Flexibility and Its Neutral Hydrolysis in Aqueous Solution

Rizka N. Fadilla, Febdian Rusydi, Roichatul Madinah, Hermawan K. Dipojono, Faozan Ahmad, Mudasir Mudasir, Ira Puspitasari, Yoshitada Morikawa

ChemistrySelect　Vol. 8　No. 15　2023/04/17　Research paper (scientific journal)

Atomic Imaging of Interface Defects in an Insulating Film on Diamond

Mami N. Fujii, Masaki Tanaka, Takumi Tsuno, Yusuke Hashimoto, Hiroto Tomita, Soichiro Takeuchi, Shunjo Koga, Zexu Sun, John Isaac Enriquez, Yoshitada Morikawa, Jun Mizuno, Mutsunori Uenuma, Yukiharu Uraoka, Tomohiro Matsushita

Nano Letters　Vol. 23　No. 4　p. 1189-1194　2023/02/10　Research paper (scientific journal)

Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface

Halim, H.H., Ueda, R., Morikawa, Y.

Journal of Physics Condensed Matter　Vol. 35　No. 49　2023　Research paper (scientific journal)

DFT investigation of the oxygen reduction reaction over nitrogen (N) doped graphdiyne as an electrocatalyst: the importance of pre-adsorbed OH* and the solvation effect

Yuelin Wang, Thanh Ngoc Pham, Harry H. Halim, Likai Yan, Yoshitada Morikawa

Materials Advances　Vol. 4　No. 24　p. 6542-6552　2023　Research paper (scientific journal)

Surface Structures of GaN under OVPE Growth Conditions and Influence of Point Defects on Optical Properties of GaN

Kawamura Takahiro, Akiyama Toru, Usami Shigeyoshi, Imanishi Masayuki, Yoshimura Masashi, Mori Yusuke, Morikawa Yoshitada, Kangawa Yoshihiro

Journal of the Japanese Association for Crystal Growth　Vol. 50　No. 1　2023

Elucidation of Cu-Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics

Halim, H.H., Morikawa, Y.

ACS Physical Chemistry Au　Vol. 2　No. 5　p. 430-447　2022/09/28　Research paper (scientific journal)

Density functional theory study of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>NO</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">O</mml:mi></mml:mrow></mml:math> coadsorption on Cu(111)

Thanh Ngoc Pham, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

Physical Review Materials　Vol. 6　No. 7　2022/07/25　Research paper (scientific journal)

Hybridization-Induced Image Potential States with Large Effective Mass in Lead Phthalocyanine Overlayers on Graphene

Yuji Hamamoto, Hiroyuki Sawada, Sasfan Arman Wella, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

The Journal of Physical Chemistry C　Vol. 126　No. 26　p. 10855-10862　2022/07/07　Research paper (scientific journal)

Hydrogenation of Formate Species Using Atomic Hydrogen on a Cu(111) Model Catalyst

Kotaro Takeyasu, Yasutaka Sawaki, Takumi Imabayashi, Septia Eka Marsha Putra, Harry Handoko Halim, Jiamei Quan, Yuji Hamamoto, Ikutaro Hamada, Yoshitada Morikawa, Takahiro Kondo, Tadahiro Fujitani, Junji Nakamura

Journal of the American Chemical Society　Vol. 144　No. 27　p. 12158-12166　2022/06/28　Research paper (scientific journal)

Formation and growth characteristics of nanostructured carbon films on nascent Ag clusters during room-temperature electrochemical CO₂ reduction

Watmanee, S., Nganglumpoon, R., Hongrutai, N., Pinthong, P., Praserthdam, P., Wannapaiboon, S., Szil{\'a}gyi, P.i, Morikawa, Y., Panpranot, J.

Nanoscale Advances　Vol. 4　No. 10　p. 2255-2267　2022/03　Research paper (scientific journal)

Effect of impurities from deposition precursors on the electronic properties of Si/SiO₂ interfaces

Hu Li, Kouji Inagaki, Yoshitada Morikawa

Journal of Applied Physics　Vol. 131　No. 5　p. 055306-055306　2022/02/07　Research paper (scientific journal)

Growing 3D-nanostructured carbon allotropes from CO2 at room temperature under the dynamic CO2 electrochemical reduction environment

Rungkiat Nganglumpoon, Suthasinee Watmanee, Thapong Teerawatananond, Piriya Pinthong, Krongkwan Poolboon, Nattaphon Hongrutai, Duangamol N. Tungasmita, Sukkaneste Tungasmita, Yuttanant Boonyongmaneerat, Narin Jantaping, Suttipong Wannapaiboon, Piyasan Praserthdam, Yoshitada Morikawa, James G. Goodwin, Joongjai Panpranot

Carbon　Vol. 187　p. 241-255　2022/02　Research paper (scientific journal)

Analysis of atomic structure, magnetic ordering, and oxygen diffusion in oxygen deficient Sr3Fe2O7-delta perovskite: Toward rational catalysts design

Tadashi Ota, Musa Alaydrus, Hidetoshi Kizaki, Yoshitada Morikawa

Physical Review Materials　Vol. 6　No. 1　p. 015801-1-015801-12　2022/01/03　Research paper (scientific journal)

Activity and selectivity of N₂ fixation on B doped g-C₉N₁₀: a density functional theory study

Yuelin Wang, Thanh Ngoc Pham, Likai Yan, Yoshitada Morikawa

Journal of Materials Chemistry C　Vol. 10　No. 32　p. 11791-11800　2022　Research paper (scientific journal)

Chemical stability of hydrogen boride nanosheets in water

Kurt Irvin M. Rojas, Nguyen Thanh Cuong, Hiroaki Nishino, Ryota Ishibiki, Shin-ichi Ito, Masahiro Miyauchi, Yoshitaka Fujimoto, Satoshi Tominaka, Susumu Okada, Hideo Hosono, Nelson B. Arboleda, Takahiro Kondo, Yoshitada Morikawa, Ikutaro Hamada

Communications Materials　Vol. 2　No. 1　p. 1-8　2021/12　Research paper (scientific journal)

Adsorption of CO2 on Terrace, Step, and Defect Sites on Pt Surfaces: A Combined TPD, XPS, and DFT Study

YeeJie Wong, Young Hyun Choi, Shunsuke Tanaka, Haruka Yoshioka, Kozo Mukai, Harry H. Halim, Abdul Rahman Mohamed, Kouji Inagaki, Yuji Hamamoto, Ikutaro Hamada, Jun Yoshinobu, Yoshitada Morikawa

The Journal of Physical Chemistry C　Vol. 125　No. 43　p. 23657-23668　2021/11/04　Research paper (scientific journal)

Dry Reforming of Methane on Cobalt Catalysts: DFT-Based Insights into Carbon Deposition Versus Removal

YeeJie Wong, Harry H. Halim, N. Fazila Khairudin, Thanh Ngoc Pham, Septia E. M. Putra, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Abdul Rahman Mohamed, Yoshitada Morikawa

The Journal of Physical Chemistry C　Vol. 125　No. 40　p. 21902-21913　2021/10/14　Research paper (scientific journal)

Isotope effect of methane adsorbed on fcc metal (1 1 1) surfaces

Septia Eka Marsha Putra, Yoshitada Morikawa, Ikutaro Hamada

Chemical Physics Letters　Vol. 780　p. 138943-138943　2021/10　Research paper (scientific journal)

Mechanistic insight into oxygen vacancy migration in SrFeO3−δ from DFT+U simulations

Musa Alaydrus, Ikutaro Hamada, Yoshitada Morikawa

Physical Chemistry Chemical Physics　Vol. 23　No. 34　p. 18628-18639　2021/08　Research paper (scientific journal)

Diffusion of excessively adsorbed hydrogen atoms on hydrogen terminated Si(100)(2×1) surface

Kouji Inagaki, Yoshitada Morikawa, Hiromasa Ohmi, Kiyoshi Yasutake, Hiroaki Kakiuchi

AIP Advances　Vol. 11　No. 8　p. 085318-085318　2021/08/01　Research paper (scientific journal)

Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface

Septia Eka Marsha Putra, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Akitoshi Shiotari, Jun Yoshinobu, Yoshitada Morikawa, Ikutaro Hamada

Physical Review Materials　Vol. 5　No. 7　2021/07/06　Research paper (scientific journal)

Activation free energies for formation and dissociation of N–N, C–C, and C–H bonds in a Na–Ga melt

Kawamura, T., Imanishi, M., Yoshimura, M., Mori, Y., Morikawa, Y.

Computational Materials Science　Vol. 194　p. 110366-110366　2021/06　Research paper (scientific journal)

Adsorption of toxic gases on borophene: surface deformation links to chemisorptions

Luong Thi Ta, Ikutaro Hamada, Yoshitada Morikawa, Van An Dinh

RSC Advances　Vol. 11　No. 30　p. 18279-18287　2021/05/20　Research paper (scientific journal)

Role of Intermolecular Interactions in the Catalytic Reaction of Formic Acid on Cu(111)

Akitoshi Shiotari, Septia Eka Marsha Putra, Yuichiro Shiozawa, Yuji Hamamoto, Kouji Inagaki, Yoshitada Morikawa, Yoshiaki Sugimoto, Jun Yoshinobu, Ikutaro Hamada

Small　Vol. 17　No. 20　p. 2008010-2008010　2021/05　Research paper (scientific journal)

Oxidative etching mechanism of the diamond (100) surface

John Isaac Enriquez, Fahdzi Muttaqien, Masato Michiuchi, Kouji Inagaki, Masaaki Geshi, Ikutaro Hamada, Yoshitada Morikawa

Carbon　Vol. 174　p. 36-51　2021/04　Research paper (scientific journal)

Multi-scale Simulation of Equilibrium Step Fluctuations on Cu(111) Surfaces

Harry Handoko Halim, Septia Eka Marsha Putra, Fahdzi Muttaqien, Ikutaro Hamada, Kouji Inagaki, Yuji Hamamoto, Yoshitada Morikawa

ACS Omega　Vol. 6　No. 8　p. 5183-5196　2021/03/02　Research paper (scientific journal)

Density functional theory study on a nitrogen-rich carbon nitride material C₃N₅ as photocatalyst for CO₂ reduction to C1 and C2 products

Wang, Y., Ngoc Pham, T., Tian, Y., Morikawa, Y., Yan, L.

Journal of Colloid and Interface Science　Vol. 585　p. 740-749　2021/03　Research paper (scientific journal)

Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study

Serraon, A.C.F., Del Rosario, J.A.D., Abel Chuang, P.-Y., Chong, M.N., Morikawa, Y., Padama, A.A., B, Ocon, J.D.

RSC Advances　Vol. 11　No. 11　p. 6268-6283　2021/02　Research paper (scientific journal)

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

Kuroishi, K., Al Fauzan, M.R., Pham, T.N., Wang, Y., Hamamoto, Y., Inagaki, K., Shiotari, A., Okuyama, H., Hatta, S., Aruga, T., Hamada, I., Morikawa, Y.

Physical Chemistry Chemical Physics　Vol. 23　No. 31　p. 16880-16887　2021　Research paper (scientific journal)

Manipulable Metal Catalyst for Nanographene Synthesis

Akitoshi Shiotari, Ikutaro Hamada, Takahiro Nakae, Shigeki Mori, Tetsuo Okujima, Hidemitsu Uno, Hiroshi Sakaguchi, Yuji Hamamoto, Yoshitada Morikawa, Yoshiaki Sugimoto

Nano Letters　Vol. 20　No. 11　p. 8339-8345　2020/11/11　Research paper (scientific journal)

Absolute surface energies of oxygen-adsorbed GaN surfaces

Takahiro Kawamura, Toru Akiyama, Akira Kitamoto, Masayuki Imanishi, Masashi Yoshimura, Yusuke Mori, Yoshitada Morikawa, Yoshihiro Kangawa, Koichi Kakimoto

Journal of Crystal Growth　Vol. 549　p. 125868-125868　2020/11　Research paper (scientific journal)

Oxygen vacancy induced insulator-metal transition in LaNi O3 thin films

Nguyen, H.D., Bach, C.T., Morikawa, Y.

Physical Review B　Vol. 102　No. 16　2020/10/20　Research paper (scientific journal)

Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs

Hirakawa, T., Bowler, D.R., Miyazaki, T., Morikawa, Y., Truflandier, L.A.

Journal of Computational Chemistry　Vol. 41　No. 22　p. 1973-1984　2020/08/15　Research paper (scientific journal)

Identifying Atomic-Level Correlation between Geometric and Electronic Structure at a Metal–Organic Interface

H. Koshida, H. Okuyama, S. Hatta, T. Aruga, Y. Hamamoto, I. Hamada, Y. Morikawa

The Journal of Physical Chemistry C　Vol. 124　No. 32　p. 17696-17701　2020/08/13　Research paper (scientific journal)

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies

Yuji Hamamoto, Sasfan Arman Wella, Kouji Inagaki, Frank Abild-Pedersen, Thomas Bligaard, Ikutaro Hamada, Yoshitada Morikawa

Physical Review B　Vol. 102　No. 7　2020/08/04　Research paper (scientific journal)

Atomic and molecular adsorption on single platinum atom at the graphene edge: A density functional theory study

Sasfan Arman Wella, Yuji Hamamoto, Ferry Iskandar, Suprijadi, Yoshitada Morikawa, Ikutaro Hamada

JOURNAL OF CHEMICAL PHYSICS　Vol. 152　No. 10　2020/03　Research paper (scientific journal)

Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study

Thanh Ngoc Pham, Yuji Hamamoto, Kouji Inagaki, Do Ngoc Son, Ikutaro Hamada, Yoshitada Morikawa

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 124　No. 5　p. 2968-2977　2020/02　Research paper (scientific journal)

Ionic-Liquid-Originated Carrier Trapping Dynamics at the Interface in Electric Double-Layer Organic FET Revealed by Operando Interfacial Analyses

Daijiro Okaue, Ichiro Tanabe, Sakurako Ono, Kota Sakamoto, Taiki Sato, Akihito Imanishi, Yoshitada Morikawa, Jun Takeya, Ken Ichi Fukui

Journal of Physical Chemistry C　Vol. 124　No. 4　p. 2543-2552　2020/01/30　Research paper (scientific journal)

Analyses of three-dimensional atomic arrangements of impurities doped in Si relating to electrical activity by spectro-photoelectron holography

Tsutsui, K., Morikawa, Y.

Japanese Journal of Applied Physics　Vol. 59　No. 1　p. 010503-010503　2020/01/01　Research paper (scientific journal)

Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation

Masaya Imai, Yasuyuki Yokota, Ichiro Tanabe, Kouji Inagaki, Yoshitada Morikawa, Ken Ichi Fukui

Physical Chemistry Chemical Physics　Vol. 22　No. 3　p. 1767-1773　2020　Research paper (scientific journal)

First-principles theoretical study on carrier doping effects induced by Zn vacancies in Mn-doped in ZnSnAs₂

Kizaki, H., Morikawa, Y.

Japanese Journal of Applied Physics　Vol. 58　No. 11　p. 110601-1-6　2019/10　Research paper (scientific journal)

Development of Co Supported on Co-Al Spinel Catalysts from Exsolution of Amorphous Co-Al Oxides for Carbon Dioxide Reforming of Methane

Yee Jie Wong, Mei Kee Koh, Nor Fazila Khairudin, Satoshi Ichikawa, Yoshitada Morikawa, Abdul Rahman Mohamed

ChemCatChem.　Vol. 11　No. 22　p. 5593-5605　2019/08　Research paper (scientific journal)

Vibration-driven reaction of CO₂ on Cu surfaces via Eley–Rideal-type mechanism

Quan, J., Muttaqien, F., Kondo, T., Kozarashi, T., Mogi, T., Imabayashi, T., Hamamoto, Y., Inagaki, K., Hamada, I., Morikawa, Y., Nakamura, J.

Nature Chemistry　Vol. 11　No. 8　p. 722-729　2019/06　Research paper (scientific journal)

Catalyzed chemical polishing of SiO2 glasses in pure water

D. Toh, P. V. Bui, A. Isohashi, N. Kidani, S. Matsuyama, Y. Sano, Y. Morikawa, K. Yamauchi

Review of Scientific Instruments　Vol. 90　No. 4　2019/04　Research paper (scientific journal)

Van der Waals Density Functional Study of Formic Acid Adsorption and Decomposition on Cu(111)

Septia Eka Marsha Putra, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

J. Chem. Phys.　Vol. 150　No. 15　p. 154707-1-154707-10　2019/04　Research paper (scientific journal)

Experimental and Computational Studies on Ruthenium(II) Bis-diimine Complexes of N,N'-Chelate Ligand: The Origin of the Change in the Absorption Spectra upon Oxidation and Reduction

Siew San Tan, Susumu Yanagisawa, Kouji Inagaki, Mohammad B. Kassim, Yoshitada Morikawa

Phys. Chem. Chem. Phys.　Vol. 21　No. 15　p. 7973-7988　2019/03　Research paper (scientific journal)

Platinum Single-atom Adsorption on Graphene: A Density Functional Theory Study

Sasfan Arman Wella, Yuji Hamamoto, Suprijadi, Yoshitada Morikawa, Ikutaro Hamada

Nanoscale Adv.　Vol. 1　No. 3　p. 1165-1174　2019/01　Research paper (scientific journal)

First-principles electronic structure calculation and molecular dynamics simulation

Yoshitada Morikawa, Yu Takano

3d Local Structure And Functionality Design Of Materials　p. 105-135　2018/12/21　Part of collection (book)

Effects of surface termination and layer thickness on electronic structures of LaNiO₃ thin films

Nguyen, H.D., Cong, B.T., Morikawa, Y.

Journal of the Physical Society of Japan　Vol. 87　No. 11　p. 114704-1-6　2018/10　Research paper (scientific journal)

First-principles study of polar, nonpolar, and semipolar GaN surfaces during oxide vapor phase epitaxy growth

T. Kawamura, A. Kitamoto, M. Imade, M. Yoshimura, Y. Mori, Y. Morikawa, Y. Kangawa, K. Kakimoto, T. Akiyama

Japanese Journal of Applied Physics　Vol. 57　No. 11　p. 115504-1-7　2018/10　Research paper (scientific journal)

Diffusion mechanism of Na ion-polaron complex in potential cathode materials NaVOPO<inf>4</inf> and VOPO<inf>4</inf> for rechargeable sodium-ion batteries

Huu Duc Luong, Thi Dung Pham, Yoshitada Morikawa, Yoji Shibutani, Van An Dinh

Physical Chemistry Chemical Physics　Vol. 20　No. 36　p. 23625-23634　2018/08　Research paper (scientific journal)

Enhancement of CO2 adsorption on oxygen-functionalized epitaxial graphene surface under near-ambient conditions

Susumu Yamamoto, Kaori Takeuchi, Yuji Hamamoto, Ro-Ya Liu, Yuichiro Shiozawa, Takanori Koitaya, Takashi Someya, Keiichiro Tashima, Hirokazu Fukidome, Kozo Mukai, Shinya Yoshimoto, Maki Suemitsu, Yoshitada Morikawa, Jun Yoshinobu, Iwao Matsuda

Physical Chemistry Chemical Physics　Vol. 20　No. 29　p. 19532-19538　2018/07　Research paper (scientific journal)

Potential Dependent Changes of Structural and Dynamical Properties of 1-Butyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide on Graphite Electrode Revealed by Molecular Dynamics Simulation

Hiroo Miyamoto, Yasuyuki Yokota, Akihito Imanishi, Kouji Inagaki, Yoshitada Morikawa, Ken-ichi Fukui

Phys. Chem. Chem. Phys.　Vol. 20　No. 29　p. 19408-19415　2018/07　Research paper (scientific journal)

Computational study on atomic structures, electronic properties, and chemical reactions at surfaces and interfaces and in biomaterials

Takano, Y., Kobayashi, N., Morikawa, Y.

Journal of the Physical Society of Japan　Vol. 87　No. 6　p. 061013-1-7　2018/05　Research paper (scientific journal)

Hydrogen Bond-Induced Nitric Oxide Dissociation on Cu(110)

Thanh Ngoc Pham, Masahiro Sugiyama, Fandzi Muttaqien, Septia Eka Marsha Putra, Kouji Inagaki, Do Ngoc Song, Yuji Hamamoto, Ikutaro Hamada, Yoshitada Morikawa

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 122　No. 22　p. 11814-11824　2018/05　Research paper (scientific journal)

Analyses of 3D atomic arrangements of impurity atoms doped in silicon by spectro-photoelectron holography technique

Kazuo Tsutsui, Tomohiro Matsushita, Takayuki Muro, Yoshitada Morikawa, Kotaro Natori, Takuya Hoshii, Kuniyuki Kakushima, Hitoshi Wakabayashi, Kouichi Hayashi, Fumihiko Matsui, Toyohiko Kinoshita

2018 18th International Workshop on Junction Technology, IWJT 2018　Vol. 2018-January　p. 1-6　2018/04　Research paper (international conference proceedings)

Platinum-catalyzed hydrolysis etching of SiC in water: A density functional theory study

Pho Van Bui, Daisetsu Toh, Ai Isohashi, Satoshi Matsuyama, Kouji Inagaki, Yasuhisa Sano, Kazuto Yamauchi, Yoshitada Morikawa

Japanese Journal of Applied Physics　Vol. 57　No. 5　p. 055703-1-055703-5　2018/04　Research paper (scientific journal)

Microscopic properties of ionic liquid/organic semiconductor interfaces revealed by molecular dynamics simulations

Yasuyuki Yokota, Hiroo Miyamoto, Akihito Imanishi, Jun Takeya, Kouji Inagaki, Yoshitada Morikawa, Ken Ichi Fukui

Physical Chemistry Chemical Physics　Vol. 20　No. 18　p. 13075-13083　2018/04　Research paper (scientific journal)

A New Pentacene Polymorph Induced by Interaction with a Bi(0001) Substrate

Tetsuroh Shirasawa, Susumu Yanagisawa, Shin-nosuke Hatada, Wolfgang Voegeli, Yoshitada Morikawa, Toshio Takahashi

Journal of Physical Chemistry C　Vol. 122　No. 11　p. 6240-6245　2018/03　Research paper (scientific journal)

Characteristics and mechanism of catalyst-referred etching method: Application to 4H-SiC

Van Bui, P., Sano, Y., Morikawa, Y., Yamauchi, K.

International Journal of Automation Technology　Vol. 12　No. 2　p. 154-159　2018/03　Research paper (scientific journal)

Mechanistic Analysis of Oxygen Vacancy Formation and Ionic Transport in Sr3Fe2O7-d

Tadashi Ota, Hidetoshi Kizaki, Yoshitada Morikawa

J. Phys. Chem. C　Vol. 122　No. 8　p. 4172-4181　2018/02　Research paper (scientific journal)

Structural and dynamic properties of 1-butyl-3-methyl-imidazolium bis(trifluoromethanesulfonyl)imide / mica and graphite interfaces revealed by molecular dynamics simulation

Y. Yokota, H. Miyamoto, A. Imanishi, K. Inagaki, Y. Morikawa, K. Fukui

Physical Chemistry Chemical Physics　Vol. 20　No. 9　p. 6668-6676　2018/02　Research paper (scientific journal)

First-principles Study of ZnSnAs2-Based Dilute Magnetic Semiconductors

Hidetoshi Kizaki, Yoshitada Morikawa

Jpn. J. Appl. Phys　Vol. 57　No. 2　p. 020306-1-4　2018/01　Research paper (scientific journal)

Individual Atomic Imaging of Multiple Dopant Sites in As-Doped Si Using Spectro-Photoelectron Holography

Kazuo Tsutsui, Tomohiro Matsushita, Kotaro Natori, Takayuki Muro, Yoshitada Morikawa, Takuya Hoshii, Kuniyuki Kakushima, Hitoshi Wakabayashi, Kouichi Hayashi, Fumihiko Matsui, Toyohiko Kinoshita

Nano Lett.　Vol. 17　No. 12　p. 7533-7538　2017/12　Research paper (scientific journal)

Hybrid image potential states in molecular overlayers on graphene

Sasfan Arman Wella, Hiroyuki Sawada, Nana Kawaguchi, Fahdzi Muttaqien, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa, Yuji Hamamoto

PHYSICAL REVIEW MATERIALS　Vol. 1　No. 6　2017/11　Research paper (scientific journal)

Computational investigations of electronic structure modifications of ferrocene-terminated self-assembled monolayers: effects of electron donating/withdrawing functional groups attached on the ferrocene moiety

Yasuyuki Yokota, Sumito Akiyama, Yukio Kaneda, Akihito Imanishi, Kouji Inagaki, Yoshitada Morikawa, Ken-ichi Fukui

Phys. Chem. Chem. Phys.　Vol. 19　No. 48　p. 32715-32722　2017/10　Research paper (scientific journal)

CO2 Adsorption on the Copper Surfaces: van der Waals Density Functional and TPD Studies

F. Muttaqien, Y. Hamamoto, I. Hamada, K. Inagaki, Y. Shiozawa, K. Mukai, T. Koitaya, S. Yoshimoto, J. Yoshinobu, Y. Morikawa

J. Chem. Phys.　Vol. 147　No. 9　2017/09　Research paper (scientific journal)

First-Principles Molecular Dynamics Analysis of Ligand-Free SuzukiMiyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination

Teruo Hirakawa, Yuta Uramoto, Susumu Yanagisawa, Takashi Ikeda, Kouji Inagaki, Yoshitada Morikawa

J. Phys. Chem. C.　Vol. 121　No. 36　p. 19904-19914　2017/09　Research paper (scientific journal)

Augmented pH-sensitivity Absorbance of Ruthenium(II) Bis(bipyridine) Complex with Elongation of the Conjugated Ligands : An Experimental and Theoretical Investigations

Siew San Tan, Susumu Yanagisawa, Kouji Inagaki, Yoshitada Morikawa, Mohammad B. Kassim

Phys. Chem. Chem. Phys.　Vol. 19　No. 37　p. 25734-25745　2017/09　Research paper (scientific journal)

Desorption Dynamics of CO2 from Formate Decomposition on Cu(111)

F. Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, Y. Morikawa

Chem. Comm.　Vol. 53　No. 66　p. 9222-9225　2017/08　Research paper (scientific journal)

Image potential states from the van der Waals density functional

I. Hamada, Y. Hamamoto, Y. Morikawa

J. Chem. Phys.　Vol. 147　No. 4　2017/07　Research paper (scientific journal)

Chemical etching of silicon carbide in pure water by using platinum catalyst

A. Isohashi, P. V. Pho, S. Matsuyama, Y. Sano, K. Inagaki, Y. Morikawa, K. Yamauchi

Applied Phsyics Letters　Vol. 110　No. 20　2017/05　Research paper (scientific journal)

Electronic states and growth modes of Zn atoms deposited on Cu(111) studied by XPS, UPS and DFT

T. Koitaya, Y. Shiozawa, Y. Yoshikura, K. Mukai, S. Yoshimoto, S. Torii, F. Muttaqien, Y. Hamamoto, K. Inagaki, Y. Morikawa, J. Yoshinobu

Surf. Sci.　Vol. 663　p. 1-10　2017/04　Research paper (scientific journal)

結晶成長とエッチング反応過程の第一原理シミュレーション

森川良忠, 赤木和人, 小野倫也, 稲垣耕司, 木崎栄年, 濵本雄治

2017/03

第一原理計算によるグラフェンに吸着したナフタレン分子層の 鏡像状態の研究

Sasfan Arman Wella, 澤田寛之, 川口奈々, Fahdzi Muttaqien, 濱田幾太郎, 稲垣耕司, 森川良忠, 濱本雄治

2017/03

第一原理計算によるグラフェン格子欠陥上Ptクラスターの CO耐性発現機構の研究

濱本雄治, Sasfan Arman Wella, 稲垣耕司, 森川良忠

2017/03

First-principles study of the surface phase diagrams of GaN(0001) and (000-1) under oxide vapor phase epitaxy growth conditions

Takahiro Kawamura, Akira Kitamoto, Mamoru Imade, Masashi Yoshimura, Yusuke Mori, Yoshitada Morikawa, Yoshihiro Kangawa, Koichi Kakimoto

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS　Vol. 254　No. 8　p. 1600706-1600706　2017/03　Research paper (scientific journal)

Platinum-assisted chemical etching of SiC: A density functional theory study

Bui Pho Van, Toh Daisetsu, Inagaki Kouji, Sano Yasuhisa, Yamauchi Kazuto, Morikawa Yoshitada

Proceedings of JSPE Semestrial Meeting　Vol. 2017A　p. 251-252　2017

The Effect of pH on Optical Intensities of a Ruthenium(II) Phenanthroline-thiourea complex: An Experimental and Theoretical Investigation

Siew San Tan, Mohammad B. Kassim, Kouji Inagaki, Yoshitada Morikawa

2017/01

Image potential states of lead phthalocyanine on graphene from first principles

Hiroyuki Sawada, Sasfan Arman Wella, Yuji Hamamoto, Kouji Inagaki, Yoshitada Morikawa

2017/01

Benzene adsorption on Si(100) revisited: van der Waals density functional study

Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki, Yoshitada Morikawa

2017/01

The adsorption of CO2 on graphene: A combined TPD, XPS, vdW-DF study

K. Takeuchi, S. Yamamoto, Y. Hamamoto, Y. Shiozawa, K. Tashima, H. Fukidome, T. Koitaya, K. Mukai, S. Yoshimoto, M. Suemitsu, Y. Morikawa, J. Yoshinobu, I. Matsuda

J. Phys. Chem. C　Vol. 121　No. 5　p. 2807-2814　2017/01　Research paper (scientific journal)

Molecular dynamics simulation of damage formation in Ni due to H⁺ ion bombardment

Trung Phung, Isobe Michiro, Morikawa Yoshitada, Inagaki Kouji, Hamaguchi Satoshi

Proceedings of JSPE Semestrial Meeting　Vol. 2017　No. 0　p. 257-258　2017

First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki-Miyaura Cross Coupling in Water Solvent: Oxidative Addition Step

T. Hirakawa, Y. Uramoto, D. Mimura, A. Takeda, S. Yanagisawa, T. Ikeda, K. Inagaki, Y. Morikawa

J. Phys. Chem. B　Vol. 121　No. 1　p. 164-173　2017/01　Research paper (scientific journal)

First Principles Analysis of dsorption Geometry and Electronic Properties of Monolayer Naphthalene on Graphene

Sasfan Arman Wella, Nana Kawaguchi, Hiroyuki Sawada, Fahdzi Muttaqien, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa, Yuji Hamamoto

2016/12

van der Waals密度汎関数法によるグラフェン上ナフタレンおよびPbPcの吸着構造の研究

濱本雄治, Sasfan Arman Wella, 澤田寛之, 稲垣耕司, 森川良忠

2016/11

Photoelectron Holographic Atomic Arrangement Imaging of Cleaved Bimetal-intercalated Graphite Superconductor Surface

F. Matsui, R. Eguchi, S. Nishiyama, M. Izumi, E. Uesugi, H. Goto, T. Matsushita, K. Sugita, H. Daimon, Y. Hamamoto, I. Hamada, Y. Morikawa, Y. Kubozono

Scientific Report　Vol. 6　2016/11　Research paper (scientific journal)

First-principles Investigations on Atomic Processes at Surfaces and Interfaces Related to Energy and Environmental Problems

Yoshitada Morikawa

2016/10

First-principles Simulations on Chemical Reactions at Surfaces and Interfaces Related to Energy and Environmental Problems

Yoshitada Morikawa

2016/10

第一原理熱力学・統計力学シミュレーションによる界面触媒反応過程の解明

浦元優太, 平川皓朗, 柳澤将, 池田隆司, 稲垣耕司, 森川良忠

2016/10

First principles analysis of naphthalene on graphene at high coverage

Wella Sasfan Arman, Kawaguchi Nana, Sawada Hiroyuki, Muttaqien Fahdzi, Hamamoto Yuji, Inagaki Kouji, Hamada Ikutaro, Morikawa Yoshitada

Meeting Abstracts of the Physical Society of Japan　Vol. 71　p. 2340-2340　2016/09

First principles analysis of Pt clusters supported on lattice vacancies in graphene

Hamamoto Yuji, Wella Sasfan Arman, Inagaki Kouji, Morikawa Yoshitada

Meeting Abstracts of the Physical Society of Japan　Vol. 71　p. 2445-2445　2016/09

第一原理計算によるSr3Fe2O7-δの電気的/磁気的構造と酸素原子拡散過程の解明

太田督, 木崎栄年, 森川良忠

2016/09

First principles study of CO adsorption on Pt clusters deposited on defective Graphene

Yuji Hamamoto, Sasfan Arman Wella, Kouji Inagaki, Yoshitada Morikawa

2016/08

Naphthalene Adsorption on Graphene: van der Waals Density Functional Study

Sasfan Arman WELLA, Nana KAWAGUCHI, Hiroyuki SAWADA, Fahdzi MUTTAQIEN, Yuji HAMAMOTO, Kouji INAGAKI, Ikutaro HAMADA, Yoshitada MORIKAWA

2016/08

Formic Acid Decomposition on the Cu(111) Surface: van der Waals Density Functional Study

Fahdzi Muttaqien, Yuji Hamamoto, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa

2016/08

Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces

Jeffrey A. Herron, Yoshitada Morikawa, Manos Mavrikakis

Proceedings of the National Academy of Sciences of the United States of America　Vol. 113　No. 34　p. E4937-E4945　2016/08　Research paper (scientific journal)

Self-consistent van der Waals density functional study of benzene adsorption on Si(100)

Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki, Yoshitada Morikawa

PHYSICAL REVIEW B　Vol. 93　No. 24　2016/06　Research paper (scientific journal)

Theoretical Study on Electronic Structure of Bathocuproine: Renormalization of the Band Gap in the Crystalline State and the Large Exciton Binding Energy

Susumu Yanagisawa, Shin-no-suke Hatada, Yoshitada Morikawa

JOURNAL OF THE CHINESE CHEMICAL SOCIETY　Vol. 63　No. 6　p. 513-520　2016/04　Research paper (scientific journal)

Density Functional Theory Investigations of Ferrocene-Terminated Self-Assembled Monolayers: Electronic State Changes Induced by Electric Dipole Field of Coadsorbed Species

Yasuyuki Yokota, Sumito Akiyama, Yukio Kaneda, Akihito Imanishi, Kouji Inagaki, Yoshitada Morikawa, Ken-ichi Fukui

JOURNAL OF PHYSICAL CHEMISTRY C　Vol. 120　No. 16　p. 8684-8692　2016/04　Research paper (scientific journal)

22pAJ-3 Study of Naphthalene Adsorption on Graphene : van der Waals Density Functional Theory

Wella Sasfan Arman, Kawaguchi Nana, Muttaqien Fahdzi, Hamamoto Yuji, Inagaki Kouji, Hamada Ikutaro, Morikawa Yoshitada

Meeting Abstracts of the Physical Society of Japan　Vol. 71　p. 2637-2637　2016/03

21aAJ-5 Role of Subsurface Hydrogen in Formate Hydrogenation on Flat and Stepped Cu Surfaces

Muttaqien Fahdzi, Hamamoto Yuji, Kizaki Hidetoshi, Inagaki Kouji, Morikawa Yoshitada

Meeting Abstracts of the Physical Society of Japan　Vol. 71　p. 2596-2596　2016/03

ZnSnAs2ベ-ススピントロニクスマテリアルデザイン

木﨑 栄年, 森川 良忠

2016/03

グラフェン担持Ptクラスターに対する格子欠陥の影響

濱本雄治, Sasfan Arman Wella, 稲垣耕司, 森川良忠

2016/03

19pPSA-49 DFT Study of NO Molecular Adsorption, Its Magnetism and Oxygen Vacancy Effects on the FeO_2 Terminated LaFeO_3(001) Surface

Kizaki H., Morikawa Y.

Meeting Abstracts of the Physical Society of Japan　Vol. 71　p. 2552-2552　2016/03

First-principles Simulations of Catalytic Reactions in Crystal Growthand EtchingProcesses at Semiconductor Interfaces

Y. Morikawa

2016/03

Molecular Aspects and Dynamics of Electric Double Layer at Aqueous Electrolyte Solution / Graphite Electrode Interfaces by Molecular Dynamics Calculation

Imai Masaya, Yokota Yasuyuki, Tanabe Ichiro, Inagaki Koji, Morikawa Yoshitada, Fukui Ken-ichi

Abstract of annual meeting of the Surface Science of Japan　Vol. 36　p. 71-71　2016

Mechanism for enhanced single-crystal GaN growth in the C-assisted Na-flux method

Kawamura Takahiro, Imabayashi Hiroki, Maruyama Mihoko, Imade Mamoru, Yoshimura Masashi, Mori Yusuke, Morikawa Yoshitada

APPLIED PHYSICS EXPRESS　Vol. 9　No. 1　p. 15601-15601　2016/01

First-principles Study on Catalytic Reactions in Crystal Growth and Etching Processes at Semiconductor Surfaces

Y. Morikawa

2015/11

Study on the mechanism of platinum-assisted hydrofluoric acid etching of SiC using density functional theory calculations

Bui, P.V., Isohashi, A., Kizaki, H., Sano, Y., Yamauchi, K., Morikawa, Y., Inagaki, K.

Applied Physics Letters　Vol. 107　No. 20　p. 201601-1-201601-4　2015/11　Research paper (scientific journal)

Catalytic Reactions in Crystal Growth and Etching Processes at Semiconductor Surfaces: First-principles Molecular Dynamics Study

Y. Morikawa

2015/10

水溶媒を用いたリガンドフリーな鈴木反応の反応機構解析

平川晧朗, 浦元優太, 武田篤哉, 三村大輔, 池田隆司, 柳澤将, 稲垣耕司, 森川良忠

2015/09

第一原理シミュレーションによる不均一触媒反応過程の研究

森川良忠, 赤木和人, 小野倫也, 稲垣耕司, 木崎栄年, 濵本雄治

2015/09

van der Waals密度汎関数法によるSi(100)面上benzene吸着構造の数値的研究

濱本雄治, 濱田幾太郎, 稲垣耕司, 森川良忠

2015/09

第一原理計算によるグラフェン欠陥に担持したPtクラスターの数値的研究

濱本雄治, 稲垣耕司, 森川良忠

2015/09

第一原理シミュレーションによる活性サイトの構造・機能の解明とデザイン

森川良忠, 赤木和人, 小野倫也, 稲垣耕司, 木崎栄年, 濵本雄治

2015/09

Self-consistent van der Waals density functionals applied to benzene on Si(100)

Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki, Yoshitada Morikawa

2015/09

水とフッ素水溶液の第一原理分子動力学計算における原子構造の汎関数依存性

金森仁美, 和田一真, 濵本雄治, 木﨑栄年, 稲垣耕司, 森川良忠

2015/09

Mechanism of Ligand-free Suzuki-Miyaura Cross Coupling in a Water Solven

T. Hirakawa, Y. Uramoto, T. Ikeda, S. Yanagisawa, K. Inagaki, Y. Morikawa

2015/08

Mechanistic Insight into CO2 Dissociation on Copper Surfaces

Fahdzi Muttaqien, Yuji Hamamoto, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa

2015/08

First-principles simulations of interface reactions

Y. Morikawa

2015/08

Self-consistent van der Waals functionals study of molecular adsorption puzzles on metal and semiconductor surfaces

Yuji Hamamoto, Fahdzi Muttaqien, Ikutaro Hamada, Kouji Inagaki, Yoshitada Morikawa

2015/08

第一原理シミュレーションによる不均一触媒の研究

森川良忠

2015/06

First-principles Study of Catalytic Reactions in Crystal Growthand EtchingProcesses at Semiconductor Interfaces

H. Kizaki, I. Hamada, Y. Morikawa

2015/05　Research paper (bulletin of university, research institution)

グラフェン担持Ptクラスターに対する格子欠陥の影響

濱本雄治, Jess Wellendorf, Felix Studt, 稲垣耕司, Thomas Bligaard, 森川良忠

2015/05

First-principles simulations of water dissociation and adsorption of OH groups under a ClO4 molecule on Pt(322) stepped surface

H. Kizaki, I. Hamada, Y. Morikawa

2015/05

First-principles investigation of the GaN growth process in carbon-added Na-flux method

Kawamura Takahiro, Imabayashi Hiroki, Maruyama Mihoko, Imade Mamoru, Yoshimura Masashi, Mori Yusuke, Morikawa Yoshitada

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS　Vol. 252　No. 5　p. 1084-1088　2015/05　Research paper (scientific journal)

van der Waals密度汎関数法による分子吸着構造の数値的研究

濱本雄治, 濱田幾太郎, 稲垣耕司, 森川良忠

2015/04

第一原理電子状態計算による局所構造とその電子的・化学的性質の解明

森川 良忠, 赤木和人, 稲垣耕司, 小野倫也, 木﨑栄年, 濵本雄治

2015/03

21aAE-6 Complex Insight into CO_2 Dissociation on Copper Surfaces : Cu-O-Cu Chain Formation and H_2O Effects

Muttaqien Fahdzi, Hamamoto Yuji, Kizaki Hidetoshi, Inagaki Kouji, Morikawa Yoshitada

Meeting Abstracts of the Physical Society of Japan　Vol. 70　p. 2510-2510　2015/03

23pAE-9 First principles calculation of molecular adsorption on Pt clusters supported on graphene

Hamamoto Y., Wellendorf Jess, Studt Felix, Muttaqien Fahdzi, Inagaki K., Bligaard Tomas, Morikawa Y.

Meeting Abstracts of the Physical Society of Japan　Vol. 70　p. 2622-2622　2015/03

金属クラスターのグラフェン上担持構造および鈴木・宮浦クロスカップリングの数値的研究

濱本雄治, 平川皓朗, 浦元優太, 武田篤哉, 三村大輔, 池田隆司, 柳澤将, Jess Wellendorf, Felix Studt, Fahdzi Muttaqien, 木崎栄年, 稲垣耕司, Thomas Bligaard, 森川良忠

2015/03

第一原理シミュレーションによる活性サイトの構造・機能の解明とデザイン

森川 良忠, 赤木和人, 稲垣耕司, 小野倫也, 木﨑栄年, 濵本雄治

2015/03

不均一触媒反応のシミュレーション

森川 良忠

2015/03

固体表面での触媒反応の第一原理シミュレ ーション

森川 良忠

2015/03

18aPS-33 First-Principles theoretical study considering van der Waals Farce on decomposition process of HCOOH on the Cu(111) surface

Torii Shiro, Muttaqien Fahdzi, Hamamoto Yuji, Inagaki Kouji, Morikawa Yoshitada

Meeting Abstracts of the Physical Society of Japan　Vol. 70　p. 2320-2320　2015/03

第一原理Metadynamics法を用いたフッ酸/Si(111)界面でのHFの解離吸着反応の経路探索

金森仁美, 森川良忠, 稲垣耕司, 木﨑英年, 濱本雄治

2015/03

Dynamics of Ionic Liquid at Ionic Liquid / Organic Semiconductor Interface ~Classical Molecular Dynamics Simulation Study~

Miyamoto Hiroo, Yokota Yasuyuki, Imanishi Akihito, Inagaki Kouji, Morikawa Yoshitada, Fukui Ken-ichi

Abstract of annual meeting of the Surface Science of Japan　Vol. 35　p. 361-361　2015

第一原理計算による触媒表面基準エッチング法の加工メカニズムに対する解析

木谷 直隆, 礒橋 藍, Bui Van Pho, 杉浦 崇仁, 稲垣 耕司, 木崎 栄年, 佐野 泰久, 森川 良忠, 山内 和人

精密工学会学術講演会講演論文集　Vol. 2015　p. 531-532　2015

21aAE-7 First-principles study on hydrolysis of SiO_2 at Pt/SiO_2 interface

Kidani N., Bui P. V., Isohashi A., Inagaki K., Kizaki H., Yamauchi K., Morikawa Y.

Meeting Abstracts of the Physical Society of Japan　Vol. 70　p. 2511-2511　2015

21pPSB-38 Theoretical analysis of the reactivity of Pd clusters for ligand-free Suzuki-Miyaura Cross Coupling

Uramoto Y., Hirakawa T., Takeda A., Mimura D., Ikeda T., Yanagisawa S., Hamamoto Y., Kizaki H., Inagaki K., Morikawa Y.

Meeting Abstracts of the Physical Society of Japan　Vol. 70　p. 2564-2564　2015

リガンドフリーな水溶媒中の鈴木反応の酸化的付加段階の反応性の解析

平川皓朗, 浦元優太, 池田隆司, 柳澤将, 稲垣耕司, 森川良忠

2015/01

Electronic structure of the 4 x 4 silicene monolayer on semi-infinite Ag(111)

H. Ishida, Y. Hamamoto, Y. Morikawa, E. Minamitani, R. Arafune, N. Takagi

NEW JOURNAL OF PHYSICS　Vol. 17　2015/01　Research paper (scientific journal)

First-Principles Molecular Dynamics of Water Dissociation and Adsorption of Hydroxyl Groups in Water-Bilayer on Pt(322) Stepped Surface

H. Kizaki, Ikutaro Hamada, Yoshitada Morikawa

2014/11

第一原理シミュレーションと統計力学手法を組み合わせた触媒反応解析

森川良忠

2014/11

固体表面反応の第一原理シミュレーション

森川良忠

2014/11

Dissociative Adsorption of CO2 on Copper Surfaces

Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Yoshitada Morikawa

2014/11

First principles simulation for oxidative addition reactions of Suzuki-Miyaura Cross Coupling in aqueous solution with fully atomic solvent model

Teruo Hirakawa, Yuta Uramoto, Atsuya Takeda, Daisuke Mimura, Takashi Ikeda, Susumu Yanagisawa, Kouji Inagaki, Yoshitada Morikawa

2014/11

First-principles Investigation of Self-regenerating Mechanism of LaFe1-xPdxO3

Yoshitada Morikawa, Hidetoshi Kizaki, Susumu Yanagisawa, Ikutaro Hamada, Kouji Inagaki, Z.-X. Tia

2014/11

Dissociative Adsorption of CO2 on Copper Surfaces

F. Muttaqien, Y. Hamada, K. Inagaki, Y. Morikawa

2014/11

Oxidative addition Reactions of Suzuki-Miyaura Cross Coupling with Ligand-free Pd in aqueous solution

T. Hirakawa, Y. Uramoto, A. Takeda, D. Mimura, T. Ikeda, S. Yanagisawa, K. Inagaki, Y. Morikawa

2014/11

First-principlesSimulations of an H2O Dissociation and Hydroxyl Adsorption in water-bilayer on Pt(322) surface

H. Kizaki, I. Hamada, Y. Morikawa

2014/11

Layered Structures of Ionic Liquid at Ionic Liquid / Solid Interfaces revealed by Molecular Dynamics Simulation

Y. Yokota, H. Miyamoto, A. Imanishi, K. Inagaki, Y. Morikawa, K. Fukui

2014/11

電子状態計算によるリガンドフリーの鈴木—宮浦クロスカップリングの律速段階

平川皓朗, 浦元雄太, 武田篤哉, 三村大輔, 池田隆司, 柳澤将, 稲垣浩司, 森川良忠

2014/09

メタダイナミクス法による鈴木—宮浦クロスカップリング反応の解析

平川皓朗, 三村大輔, 武田篤哉, 稲垣浩司, 柳澤将, 池田隆司, 森川良忠

2014/09

第一原理シミュレーションによる固体表面および溶液中の反応シミュレーション

森川良忠

2014/09

第一原理計算によるキラル有機分子材料の電子的・光学的性質の解明

畑田真之介, 柳澤将, 桑原裕司, 森川良忠

2014/09

水溶液中での鈴木—宮浦クロスカップリング反応の律速段階の解明

平川皓朗, 浦元雄太, 武田篤哉, 三村大輔, 池田大輔, 柳澤将, 稲垣浩司, 森川良忠

2014/09

第一原理Metadynamics法を用いたフッ酸/Si(111)界面でのHFの解離吸着

金森仁美, 平川皓朗, 杉山将啓, 稲垣浩司, 木﨑栄年, 森川良忠

2014/09

Cu(111)面におけるHCOOH分解の第一原理計算

鳥井史郎, Fahdzi Muttaqien, 濱本雄治, 稲垣浩司, 森川良忠

2014/09

クラスター展開法を利用した自動車触媒LaFe1-xPdxO3に関する理論的研究

西谷卓也, 田之雪, 木﨑栄年, 稲垣耕司, 森川良忠

2014/09

OH adsorptions and water dissociation in water-bilayer on Pt(322) stepped surface: Ab-initio simulations

H. Kizaki, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

2014/08

Removal Mechanism in Catalyst-Referred Etching Process for SiC Planarization

P. V. Bui, K. Inagaki, Y. Sano, K. Yamauchi, Y. Morikawa

15th International Conference on Precision Engineering (ICPE2014), Abstracts, pp. 50, P05　p. 50-50　2014/07　Research paper (international conference proceedings)

Investigation on the optical properties of chiral organic molecular

Shinnosuke Hatada, Susumu Yanagisawa, Yuji Kuwahara and

2014/06

"Analyzing mechanism of oxidative addition in Suzuki-Miyaura

Teruo Hirakawa, Daisuke Mimura, Atsuya Takeda, Susumu

2014/06

Dissociative adsorption of CO2 on copper surfaces

Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Yoshitada

2014/06

Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskites with K2NiF4 Structure

Susumu Yanagisawa, Atsuya Takeda, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa

CATALYSIS LETTERS　Vol. 144　No. 4　p. 736-743　2014/04　Research paper (scientific journal)

Theoretical investigation of the band structure of picene single crystals within the GW approximation

Susumu Yanagisawa, Yoshitada Morikawa, Arno Schindlmayr

JAPANESE JOURNAL OF APPLIED PHYSICS　Vol. 53　No. 5　2014/04　Research paper (scientific journal)

単層グラフェンに担持したPtクラスターに対するvan der Waals 相互作用の影響

濱本雄治, Fahdzi Muttaqien, 稲垣耕司, 森川良忠

2014/03

溶媒分子を含んだ鈴木・宮浦クロスカップリングの反応機構の検討

平川皓朗, 三村大輔, 稲垣耕司, 森川良忠, 池田隆司

2014/03

キラル有機分子の光学的・電子的性質の理論的研究

畑田真之介, 柳澤将, 森川良忠

2014/03

LaFe1-xPDxO3ペロブスカイト触媒の自己再生機構に関する理論的研究

西谷卓也, 田之雪, 木﨑栄年, 稲垣耕司, 森川良忠

2014/03

酸化物表面における化学反応の第一原理シミュレーション

森川良忠

2014/03

Cooperative H2 activation at Ag cluster/θ-Al 2O3(110) dual perimeter sites: A density functional theory study

Pussana Hirunsit, Ken-Ichi Shimizu, Ryoichi Fukuda, Supawadee Namuangruk, Yoshitada Morikawa, Masahiro Ehara

Journal of Physical Chemistry C　Vol. 118　No. 15　p. 7996-8006　2014/03　Research paper (scientific journal)

Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces

Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Yoshitada Morikawa

JOURNAL OF CHEMICAL PHYSICS　Vol. 141　No. 3　2014/03　Research paper (scientific journal)

自動車排ガス触媒における自己再生機構の解明

森川良忠

2014/02

First-principles Investigation of Self-regeneration Mechanism in Three-way Catalysts

Yoshitada Morikawa, Hidetoshi Kizaki, Susumu Yanagisawa, Ikutaro Hamada, Kouji Inagaki, Z.-X. Tian

2014/02

Investigation of the Barrier Heights for Dissociative Adsorption of HF on SiC Surfaces in the Catalyst-Referred Etching Process

P. V. Bui, K. Inagaki, Y. Sano, K. Yamauchi, Y. Morikawa

Materials Science Forum　Vol. 778-780　p. 726-729　2014/02　Research paper (scientific journal)

"First-principles Investigation of Self-regenerating Mechanism of LaFe1-xPdxO3

Yoshitada Morikawa

2014/01

Enhancement of photoluminescence efficiency from GaN(0001) by surface treatments

A. N. Hattori, K. Hattori, Y. Morikawa, A. Yamamoto, S. Sadakuni, J. Murata, K. Arima, Y. Sano, K. Yamauchi, H. Daimon, K. Endo

Japanese Journal of Applied Physics　Vol. 53　No. 2　p. 021001-21001　2014/01　Research paper (scientific journal)

First-principles Calculation of Suzuki-Miyaura Cross Coupling Reaction by Palladium Catalyst

D. Mimura, Atuya Takeda, Susumu Yanagisawa, Kouji Inagaki

2013/12

Adsorption states of NO molecule on stepped and kinked Pt(111) surfaces studied by DFT simulation

S. Makihara, Daisuke Mimura, Kouji Inagaki, Yoshitada Morikawa

2013/12

"First-principles simulations of chemical reactions at interfaces

Yoshitada Morikawa, Z.-X. Tian, Hidetoshi Kizaki, Kouji Inagaki

2013/12

有機分子のCDスペクトルの計算：予備的結果

森川良忠

2013/11

界面反応の第一原理シミュレーション

森川良忠

2013/11

"固体表面への分子吸着・反応過程に関する第一原理シミュレー

森川良忠

2013/11

Intermolecular Interaction as the Origin of Red Shifts in Absorption Spectra of Zinc-Phthalocyanine from First-Principles

S. Yanagisawa, T. Yasuda, K. Inagaki, Y. Morikawa, K. Manseki, S. Yanagida

J. Phys. Chem. A　Vol. 117　No. 44　p. 11246-11253　2013/11　Research paper (scientific journal)

"First-principles Study on the Self-regenerating Mechanism of

Yoshitada Morikawa, Z.-x. Tian, Hidetoshi Kizaki, Kouji Inagaki

2013/09

First-principles Study on the Self-regenerating Mechanism of LaFe1-XPdXO3 Catalyst

Yoshitada Morikawa, Zhixue Tian, H. Kizaki, Kouji Inagaki, Susumu Yanagisawa, Ikutaro Hamada

2013/09

HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation

S. Yanagisawa, Y. Morikawa, A. Schindlmayr

Phys. Rev. B　Vol. 88　No. 11　p. 1-7　2013/09　Research paper (scientific journal)

Self-interaction corrected density functional approach

T. Nishitani, H. Kizaki, Y. Morikawa

2013/08

Structural Analysis of Carbon-Added Na-Ga Melts in Na Flux GaN Growth by First-Principles Calculation

Kawamura Takahiro, Imabayashi Hiroki, Yamada Yuji, Maruyama Mihoko, Imade Mamoru, Yoshimura Masashi, Mori Yusuke, Morikawa Yoshitada

JAPANESE JOURNAL OF APPLIED PHYSICS　Vol. 52　No. 8　p. 08JA04-08JA04　2013/08　Research paper (scientific journal)

"First-principles Investigation of Chemical Reactions at

Yoshitada Morikawa

2013/07

First-Principles Investigation of Chemical Reactions at Surfaces and Interfaces

Yoshitada Morikawa

2013/06

"Electronic Structure Calculations of Organic Materials using GW

Yoshitada Morikawa, Susumu Yanagisawa

2013/05

First-principles theoretical study of hydrolysis of stepped and kinked Ga-terminated GaN surfaces

M. Oue, K. Inagaki, K. Yamauchi, Y. Morikawa

Nanoscale Research Letters　Vol. 8　2013/05　Research paper (scientific journal)

First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces

Z.-X. Tian, A. Uozumi, I. Hamada, S. Yanagisawa, H. Kizaki, K. Inagaki, Y. Morikawa

Nanoscale Research Letters　Vol. 8　p. 203-209　2013/05　Research paper (scientific journal)

Understanding the Metal-Molecule Interface from First Principles

Leeor Kronik, Yoshitada Morikawa

The Molecule-Metal Interface　p. 51-89　2013/03/28　Part of collection (book)

First-principles analysis of silicon surface etching process by hydrogen radical

Inagaki Kouji, Morikawa Yoshitada, Yasutake Kiyoshi

Proceedings of JSPE Semestrial Meeting　Vol. 2013　p. 555-556　2013

First-Principles Study on Carbon Emission Process at 4H-SiC(0001) Surfaces and 4H-SiC(0001)/SiO2 Interfaces

Shoichiro Saito, Yoshitada Morikawa, Tomoya Ono

2013/01

Search for a Self-Regenerating Perovskite Catalyst Using ab initio Thermodynamics Calculations

S. Yanagisawa, A. Uozumi, I. Hamada, Y. Morikawa

J. Phys. Chem. C　Vol. 117　No. 3　p. 1278-1286　2013/01　Research paper (scientific journal)

Adsorption states of NO molecular on stepped and kinked Pt(111) surfaces studied by DFT simulations

Satoshi Makihara, Daisuke Mimura, Kouji Inagaki, Yoshitada Morikawa

2012/12

First-principles Analysis of the Initial Stage of the Chemical Etching Process of GaN

Mari Oue, Kouji Inagaki, Kazuto Yamauchi, Yoshitada Morikawa

2012/12

First-principles Analysis of Etching Rate of Si by Hydrogen Radical

K. Inagaki, Y. Morikawa, K. Yasutake

2012/12

Carbon Emission Process at 4H-SiC(0001) Surfaces and 4H-SiC(0001)/SiO2 Interfaces: A First-Principles Study

Shoichiro Saito, Yoshitada Morikawa, Tomoya Ono

2012/12

Density functional theory on the comparison of the Pd segregation behavior at LaO- and FeO2-terminated surfaces of LaFe1-xPdxO3-y

Z.-X. Tian, K. Inagaki, Y. Morikawa

Current Appl. Phys.　Vol. 12　No. 3　p. S105-S109　2012/12　Research paper (scientific journal)

Adsorption of hydrogen fluoride on SiC surfaces: A density functional theory study

Pho Van Bui, K. Inagaki, Y. Sano, K. Yamauchi, Y. Morikawa

Current Appl. Phys.　Vol. 12　p. S42-S46　2012/12　Research paper (scientific journal)

First-principles theoretical study of organic/metal interfaces: Vacuum level shifts and interface dipoles

Y. Morikawa, K. Toyoda, I. Hamada, S. Yanagisawa, K.-H. Lee

Current Appl. Phys.　Vol. 12　p. S2-S9　2012/12　Research paper (scientific journal)

第一原理熱力学計算による触媒反応解析

森川良忠

2012/11

固体表面の触媒反応の原理を考える

森川良忠

2012/11

First-Principles Study on Carbon Removal Process at 4H-SiC(0001) Surface and 4H-SiC(0001)/SiO2 Interfaces

Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, Tomoya Ono

2012/11

水/Pt電極界面における電気化学反応シミュレーション

森川良忠

電気化学会　Vol. 80　p. 932-937　2012/11

First-Principles Study of Reaction Process of SiC and HF Molecules in Catalyst-Referred Etching

Pho Van Bui, Kouji Inagaki, Yasuhisa Sano, Kazuto Yamauchi, Yoshitada Morikawa

EMERGING TECHNOLOGY IN PRECISION ENGINEERING XIV　Vol. 523-524　p. 173-177　2012/11　Research paper (international conference proceedings)

First-Principles Analysis of CARE Process of GaN -Initial Stage of Etching Process-

M. Oue, K. Inagaki, K. Yamauchi, Y. Morikawa

2012/10

Fifth International Symposium on Atomically Controlled Fabrication Technology

D. Mimura, A. Takeda, S. Yanagisawa, K. Inagaki, Y. Morikawa, T. Ikeda

2012/10

Dynamics of NO Molecular Adsorption at Stepped and Kinked Sites on the Pt(111) Surface

S. Makihara, D. Mimura, K. Inagaki, Y. Morikawa

2012/10

First-Principles Simulations of Catalyst Assisted Wet-etching Processes at Semiconductor Surfaces

K. Inagaki, M. Oue, B.V. Pho, D. Hirose, K. Yamauchi, Y. Morikawa

2012/10

First-Principles Study of Platinum Catalyst-Assisted Hydrogen Fluoride Adsorption on SiC Surfaces

B.V. Pho, K. Inagaki, Y. Sano, K. Yamauchi, Y. Morikawa

2012/10

First-Principles Study on Oxidation Process of SiC(0001) Surfaces and SiC(0001)/SiO2 Interfaces

Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, Tomoya Ono

2012/10

First-principles study on C removal from 4H-SiC(0001) surfaces and 4H-SiC(0001)/SiO2 interfaces

Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, Tomoya Ono

2012/10

First-Principles Analysis of CARE Process of SiC

D. Hirose, K. Inagaki, Y. Morikawa

2012/10

Local electronic properties at organic-metal interfaces: thiophene derivatives on Pt(111)

H. Sato, S. Ushiyama, M. Sogo, M. Aoki, K. Shudo, T. Sugawara, S. Yanagisawa, Y. Morikawa, S. Masuda

Phys. Chem. Chem. Phys　Vol. 14　No. 44　p. 15412-15420　2012/10　Research paper (scientific journal)

パラジウム触媒による鈴木−宮浦クロスカップリング反応の第一原理分子動力学シミュレーション

三村大輔, 武田篤哉, 柳澤将, 稲垣耕司, 森川良忠, 池田隆司

2012/09

DFT investigation on Pd segregation behavior at LaO- and FeO2-terminated surfaces of LaFe1-xPdxO3-y

TIAN, Zhixue, INAGAKI, Kouji, MORIKAWA, Yoshitada

2012/09

パラジウム触媒による鈴木・宮浦クロスカップリング反応の第一原理分子動力学シミュレーション

三村大輔, 武田篤哉, 柳澤将, 稲垣耕司, 森川良忠, 池田隆司

2012/09

Pt(111)表面上のステップ及びキンクサイトにおけるNO分子吸着のダイナミクス

牧原聡, 三村大輔, 稲垣耕司, 森川良忠

2012/09

第一原理計算によるGaN表面エッチング現象初期過程の解明

大上まり, 稲垣耕司, 山内和人, 森川良忠

2012/09

The charged interface between Pt and water: First principles molecular dynamics simulations

T. Ikeshoji, M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, Y. Qian, I. Yagi

AIP Advances　Vol. 2　No. 3　2012/09　Research paper (scientific journal)

Simulation in Powder Technology, 4. First-principles Simulations on Adsorption of Molecules at Solid Surfaces

Yoshitada Morikawa

Journal of Powder Technology of Japan　Vol. 49　No. 7　p. 551-561　2012/07

Comment on "observation of anomalous peaks in the photoelectron spectra of highly oriented pyrolytic graphite: Folding of the band due to the surface charge density wave transition"

Ikutaro Hamada, Yoshitada Morikawa

Physical Review B - Condensed Matter and Materials Physics　Vol. 85　No. 23　2012/06　Research paper (scientific journal)

Chemisorption-induced gap states at organic-metal interfaces: benzenethiol and benzeneselenol on metal surfaces

M. Aoki, T. Kamada, K. Sasaki, S. Masuda, Y. Morikawa

Physical Chemistry Chemical Physics　Vol. 14　No. 12　p. 4101-4108　2012/06　Research paper (scientific journal)

第一原理計算によるSi(111)表面上N原子及びO原子吸着III

服部賢, 稲葉雄一, 安居麻美, 大門寛, 柳澤将, 森川良忠

2012/03

第一原理計算によるHF水溶液のアニーリング

弘瀬大地, 稲垣耕司, 森川良忠

2012/03

第一原理計算によるNaフラックスGaN結晶成長におけるCドーピング効果の解析

河村貴宏, 今林弘毅, 丸山美帆子, 今出完, 吉村政志, 森 勇介, 森川良忠

2012/03

ナノチューブ/金界面での電子準位接続の制御によるnチャンネルの発現: 第一原理的研究

西郷登洋, 柳澤将, 森川良忠

2012/03

Pt触媒を用いた水分子によるGaN表面エッチング現象初期過程の第一原理計算による解明

大上まり, 稲垣耕司, 山内和人, 森川良忠

2012/03

HラジカルによるSi表面プラズマエッチングにおける表面H拡散の役割

稲垣耕司, 森川良忠, 安武 潔

2012/03

Redox Property Dependent on the Local Structure of Ferrocene in Self-Assembled Monolayers by First-Principal Molecular Dynamics

Kaneda Yukio, Yokota Yasuyuki, Morikawa Yoshitada, Fukui Ken-ichi

Abstract of annual meeting of the Surface Science of Japan　Vol. 32　p. 254-254　2012

純水を用いた触媒表面基準エッチング法における加工原理の検討

礒橋 藍, 佐野 泰久, 大上 まり, 八木 圭太, 定國 峻, 森川 良忠, 山内 和人

精密工学会学術講演会講演論文集　Vol. 2012　p. 429-430　2012

First-principles Analysis of Dissociative Absorption of HF Molecule at SiC Surface Step Edge

Kouji Inagaki, Bui Van Pho, Kazuto Yamauchi, Yoshitada Morikawa

SILICON CARBIDE AND RELATED MATERIALS 2011, PTS 1 AND 2　Vol. 717-720　p. 581-584　2012　Research paper (international conference proceedings)

界面反応の第一原理シミュレーション

森川良忠

2011/11

Role of the can der Waals interaction at organic/metal interfaces: energetics, adsorption geometry, and energy level alignment

S. Yanagisawa, T. Saigo, Y. Morikawa

2011/11

A Density Functional Theory Study of Self-Regenerating Catalysts LaFe1-xMxO3-y (M = Pd, Rh, Pt)

Ikutaro Hamada, Akifumi Uozumi, Yoshitada Morikawa, Akira Yanase, Hiroshi Katayama-Yoshida

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY　Vol. 133　No. 46　p. 18506-18509　2011/11　Research paper (scientific journal)

First-principles analysis on Si(001) etching by hydrogen radicals

K. Inagaki, K. Hirose, Y. Morikawa, K. Yasutake

Ext. Abst. 4th Int. Symp. on Atomically Controlled Fabrication Technology　2011/10　Research paper (international conference proceedings)

HラジカルによるSi表面エッチング過程の解析-飛来Hラジカル表面吸着確率の既吸着H原子数依存

稲垣耕司, 広瀬喜久治, 森川良忠, 安武潔

2011/09

第一原理計算によるSi(111)表面上N原子及びO原子吸着II

服部賢, 稲葉雄一, 安居麻美, 大門寛, 柳澤将, 森川良忠

2011/09

カーボンアロイ触媒によるCO酸化反応の 第一原理シミュレーション

井関 信太郎, 稲垣 耕司, 森川 良忠

2011/09

第一原理分子動力学法によるレドックス活性種の酸化還元電位評価

兼田有希央, 横田泰之, 森川良忠, 福井賢一

2011/09

チオフェン誘導体－Pt(111)接合系における化学吸着誘起準位

佐藤博史, 青木優, 牛山 翔太, 菅原正, 増田茂, 首藤健一, 柳澤将, 森川良忠

2011/09

第一原理計算による触媒研究の動向

森川良忠

2011/09

First-Principles Molecular-Dynamics Analysis of Reaction Process Between SiC Surface and HF Molecule

Kouji Inagaki, Bui Van Pho, Kazuto Yamauchi, Yoshitada Morikawa

2011/09

第一原理計算によるGaN表面エッチング現象の解明-表面終端構造とエッチング初期過程の解析

大上まり, 稲垣耕司, 山内和人, 森川良忠

2011/08

第一原理シミュレーションによる界面での反応過程の研究

森川良忠

2011/06

Adsorption of Alq3 on Mg(001) surface: Role of chemical bonding, molecular distortion, and van derWaals interaction

S. Yanagisawa, I. Hamada, K.H. Lee, D. C. Langreth, Y. Morikawa

Phys. Rev. B　Vol. 83　No. 23　2011/06　Research paper (scientific journal)

A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces

I. Hamada, Y. Morikawa

J. Chem. Phys　Vol. 134　No. 15　2011/04　Research paper (scientific journal)

Adsorption of Benzene on Noble Metal Surfaces Studied by Density Functional Theory with van der Waals Correction

K. Toyoda, I. Hamada, S. Yanagisawa, Y. Morikawa

J. Nanoscience and Nanotech　Vol. 11　No. 4　p. 2836-2843　2011/04　Research paper (scientific journal)

Density Functional Theoretical Study of Perfluoropentacene/Noble Metal Interfaces with van der Waals Corrections: Adsorption States and Vacuum Level Shifts

K. Toyoda, I. Hamada, K.-H. Lee, S. Yanagisawa, Y. Morikawa

J. Phys. Chem. C　Vol. 115　No. 13　p. 5767-5772　2011/04　Research paper (scientific journal)

TiO2(110)表面の酸素欠陥による構造歪み・電子構造に関する第一原理的研究

柳澤将, 森村英幸, 森川良忠

2011/03

カーボンアロイ触媒によるCO酸化反応の第一原理シミュレーション

井関信太郎, 稲垣耕司, 森川良忠

2011/03

HによるSi表面エッチングにおけるH終端Si(001)表面上でのH拡散の寄与

稲垣耕司, 広瀬喜久治, 森川良忠, 安武潔

2011/03

第一原理計算によるGaN(0001)表面の終端原子構造の解析

大上まり, 稲垣耕司, 森川良忠

2011/03

カーボンナノチューブ/金界面における電子準位接続の制御: 第一原理的研究

西郷登洋, 柳澤 将, 森川良忠

2011/03

触媒基準エッチング法による4H-SiCの平坦化における加工速度の検討

橘 一真, 佐野 泰久, 岡本 武志, 礒橋 藍, 有馬 健太, 稲垣 耕司, 八木 圭太, 定國 峻, 森川 良忠, 山内 和人

精密工学会学術講演会講演論文集　Vol. 2011　p. 457-458　2011

有機/金属界面の電子状態の第一原理計算による研究

森川良忠, 柳澤将

表面科学　Vol. 32(1)　p. 9-14　2011/01

Density-functional theoretical study of fluorination effect on organic/metal interfaces

K. Toyoda, I. Hamada, S. Yanagisawa, Y. Morikawa

Organic Electronics　Vol. 12　No. 2　p. 295-299　2011/01　Research paper (scientific journal)

界面における化学反応過程の第一原理シミュレーション

森川良忠

2010/11

Theoretical Study of Electronic Properties at Organic/Metal Interfaces: Interface Dipole and Nature of Organic-metal Interaction

S. Yanagisawa, T. Saigo, K. Toyoda, I, Hamada K. Lee, Y. Morikawa

2010/11

First-Principles Study of CO Oxidation on Carbon Alloy Catalysts

S. Iseki, K. Inagaki, Y. Morikawa

2010/11

Ab Initio Simulation of Suzuki-Miyaura Cross Coupling with Pd-intelligent Catalyst

A. Takeda, S, Yanagisawa, T. Ikeda, Y. Morikawa

2010/11

Atomic Geometries and Electronic Properties of Nanotube/metal Interfaces Studied by Density Functional Theory with Van Der Waals Correction

T. Saigo, S. Yanagisawa, Y. Morikawa

2010/11

Theoretical Investigation of Phthalocyanine Dimer

T. Yasuda, S. Yanagisawa, Y. Morikawa, K. Manseki, S. Yanagida

2010/11

First-principles Analysis Silicon Etching by Hydrogen Radical-Diffusion of Absorbed Hydrogen Atom on Si(001) 2x1 Surface-

K. Inagaki, K. Hirose, Y. Morikawa, K. Yasutake

2010/11

第一原理シミュレーションによるインテリジェント触媒の自己再生機構の解明

森川良忠

2010/10

Adsorption of n-butane on Cu(100), Cu(111), Au(111) and Pt(111): Van der Waals density-functional study

K. Lee, Y. Morikawa, D. C. Langreth

Phys. Rev. B　Vol. 82　No. 15　2010/10　Research paper (scientific journal)

ファンデルワールス補正を入れた密度汎関数法によるナノチューブ／金属電極界面の構造と電子状態の研究

西郷登洋, 柳澤将, 森川良忠

2010/09

TiO2(110)表面の欠陥構造に関するGW近似による研究

柳澤将, 森川良忠

2010/09

パラジウム-インテリジェント触媒を用いた鈴木・宮浦カップリング反応の第一原理シミュレーション

武田篤哉, 柳澤将, 池田隆司, 森川良忠

2010/09

カーボンアロイ触媒によるCO酸化反応の第一原理シミュレーション

井関信太郎, 稲垣耕司, 森川良忠

2010/09

第一原理シミュレーションによる有機/金属界面の界面電気二重層の解明と制御

森川良忠

2010/09

Interaction of water with a metal surface: Importance of van der Waals forces

Ikutaro Hamada, Kyuho Lee, Yoshitada Morikawa

PHYSICAL REVIEW B　Vol. 81　No. 11　2010/09　Research paper (scientific journal)

有機半導体界面の電子状態：計算科学で分かること

森川良忠

2010/08

Density functional simulations of hydrogen evolution reaction at the metal/water interface

Y. Morikawa

2010/07

Chemisorption-induced gap state at organic-metal interface: Benzenethiol on Pt(111)

S. Masuda, T. Kamada, K. Sasaki, M. Aoki, Y. Morikawa

Phys. Chem. Chem. Phys　Vol. 12　No. 36　p. 10914-10918　2010/07　Research paper (scientific journal)

Spin- and Energy-Dependent Tunneling through a Single Molecule with Intramolecular Spatial Resolution

J. Brede, N. Atodiresei, S. Kuck, P. Lazic, V. Caciuc, Y. Morikawa, G. Hoffmann, S. Blugel, R. Wiesendanger

Phys. Rev. Lett.,　Vol. 105　No. 4　2010/07　Research paper (scientific journal)

First-Principles study of electron transfer from 4H-SiC(0001) to Pt

Shintaro Iseki, Kouji Inagaki, Kazuto Yamauchi, Yoshitada Morikawa

2010/05

Theoretical Investigation of Phthalocyanine Dimers

Taiga Yasuda, Susumu Yanagisawa, Kazuhiro Manseki, Shozo Yanagida, Yoshitada Morikawa

2010/05

Significant role of the van der Waals interaction in a chemisorption state: Alq3 on metal surfaces

Susumu Yanagisawa, Ikutaro Hamada, Kyuho Lee, Yoshitada Morikawa

2010/05

First-principles Simulations of Nano-scale Processes at Surfaces and Interfaces

Yoshitada Morikawa

2010/05

A novel mechanism for spectator CO-mediated reaction with unique cis-(NO)2 dimer on a Co2+-dimer/γ-Al2O3(110) model catalyst: Density functional theory calculations

T. Taniike, M. Tada, R. Coquet, Y. Morikawa, T. Sasaki, Y. Iwasawa

Catal. Today　Vol. 154　No. 1-2　p. 118-126　2010/04　Research paper (scientific journal)

State-selective dissociation of a single water molecule on an ultrathin MgO film

Shin, H.-J., Jung, J., Motobayashi, K., Yanagisawa, S., Morikawa, Y., Kim, Y., Kawai, M.

Nature Materials　Vol. 9　No. 5　p. 442-447　2010/04　Research paper (scientific journal)

界面におけるナノスケールプロセスの第一原理シミュレーション

森川良忠

2010/03

量子シミュレーションの今後の展望

森川良忠

2010/03

C60 adsorbed on platinum surface: An excellent mediator of metal wave function

M. Sogo, Y. Sakamoto, M. Aoki, S. Masuda, S. Yanagisawa, Y. Morikawa

J. Phys. Chem. C　2010/03　Research paper (scientific journal)

Selective control of reaction path on an ultra-thin metal oxide film

Kim Yousoo, Shin Hyung-Joon, Jung Jaehoon, Motobayashi Kenta, Yanagisawa Susumu, Morikawa Yoshitada, Kawai Maki

Abstract of annual meeting of the Surface Science of Japan　Vol. 30　p. 171-171　2010

First-principles theoretical study of benzene/metal and pentacene/metal interfaces

Y. Morikawa, K. Toyoda, I. Hamada, S. Yanagisawa

2010/01

Structures of Pt clusters on graphene by first-principles calculations

K. Okazaki-Maeda, Y. Morikawa, S. Tanaka, M. Kohyama

SURFACE SCIENCE　Vol. 604　No. 2　p. 144-154　2010/01　Research paper (scientific journal)

A special issue on advances in quantum simulators and quantum design

Hisazumi Akai, Wilson Agerico Diño, Koichi Kusakabe, Tsuyoshi Miyazaki, Yoshitada Morikawa, Susumu Okada, Tomoya Ono

Journal of Computational and Theoretical Nanoscience　Vol. 6　No. 12　p. 2447-2450　2009/12　Research paper (scientific journal)

電極界面におけるナノスケールプロセスの第一原理シミュレーション

森川良忠

2009/09

Theoretical study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

K. Toyoda, Y. Nakano, I. Hamada, K.H. Lee, S. Yanagisawa, Y. Morikawa

Surf. Sci.　2009/09　Research paper (scientific journal)

Theoretical Study of Benzene on Noble Metal Surfaces: Adsorption States and Vacuum Level Shifts

K. Toyoda, Y. Nakano, I. Hamada, K.H. Lee, S. Yanagisawa, Y. Morikawa

Surf. Sci.　2009/09　Research paper (scientific journal)

The relationship between formate adsorption energy and electronic properties: A first principles density functional theory study

Hongyan Ma, Guichang Wang, Yoshitada Morikawa, Junji Nakamura

Science in China, Series B: Chemistry　Vol. 52　No. 9　p. 1427-1433　2009/09　Research paper (scientific journal)

水の少数クラスターにおける水素結合交換の直接観測

熊谷 崇, 海津 政久, 奥山 弘, 八田 振一郎, 有賀 哲也, 濱田 幾太郎, 森川 良忠

表面科学　Vol. 30　No. 8　p. 448-453　2009/08　Research paper (scientific journal)

Formate Adsorption on Cu(110), Ag(110) and Au(110) Surfaces

Pang Xian-Yong, Xing Bin, Wang Gui-Changl, Morikawa Yoshitada, Nakamura Junji

ACTA PHYSICO-CHIMICA SINICA　Vol. 25　No. 7　p. 1352-1356　2009/07　Research paper (scientific journal)

燃料電池の電極反応シミュレーション

森川良忠

2009/05

第一原理シミュレーションから見た電極界面と電荷移動反応 : 燃料電池・水電解の水素極を対象として

池庄司 民夫, 杉野 修, 森川 良忠, 大谷 実, 濱田 幾太郎, 岡本 穏治

電気化学および工業物理化学 : denki kagaku　Vol. 77　No. 3　p. 241-247　2009/03/05

[特集]電極界面のナノ領域シミュレーションの最先端 2.Pt電極界面での水素吸着状態: 電場, 溶媒, 被覆率の影響

森川良忠, 濱田幾太郎

社団法人 電気化学会誌 Electrochemistry　2009/03

特集]電極界面のナノ領域シミュレーションの最先端 1. 第一原理シミュレーションから見た電極界面と電界同反応―燃料電池・水電解の水素極を対象として

池庄司民夫, 杉野修, 森川良忠, 大谷実, 濱田幾太郎, 岡本穏治

社団法人 電気化学会誌 Electrochemistry　2009/03

界面におけるナノスケールプロセスの第一原理シミュレーション

森川良忠

2009/02

Simulation of Initial Growth Process of Pt Clusters on Carbon Materials - First-Principles calculations

K. Okazaki-Maeda, S. Yamakawa, Y. Morikawa, S. Hyodo, T. Akita, Y. Maeda, S. Tanaka, M. Kohyama

2008 MRS Fall Meeting Abstract　2008/12　Research paper (international conference proceedings)

界面の第一原理分子動力学シミュレーション

濱田幾太郎, 森川良忠

分子シミュレーション研究会会誌 アンサンブル　2008/10

First-principles Analysis of Core Level Shifts

Yoshitada Morikawa

Journal of The Surface Science Society of Japan　Vol. 29　No. 6　p. 382-384　2008/06

Theoretical study of vacuum level shift at the C6H6/Al(111) interface

Yosuke Nakano, Susumu Yanagisawa, Ikutaro Hamada, Yoshitada Morikawa

Surf. Interface Anal.　Vol. 40　No. 6-7　p. 1059-1062　2008/06　Research paper (scientific journal)

Role of molecular orbitals near the Fermi level in the excitation of vibrational modes of a single molecule at the STM junction

M. Ohara, Y. Kim, S. Yanagisawa, Y. Morikawa, M. Kawai

Physical Review Letters　2008/04　Research paper (scientific journal)

Effects of supports on hydrogen adsorption on pt clusters

K. Okazaki-Maeda, Y. Morikawa, S. Tanaka, M. Kohyama

Solid State Phenomena　Vol. 139　p. 41-46　2008/04　Research paper (scientific journal)

Simulation of growth process of Pt-particles - First-principles calculations

K. Okazaki-Maeda, S. Yamakawa, Y. Morikawa, T. Akita, S. Tanaka, S. Hyodo, M. Kohyama

Journal of Physics: Conference Series　Vol. 100　No. 7　2008/03/01　Research paper (international conference proceedings)

Simulation of initial growth process of pt cluster on carbon materials - First-principles calculations

K. Okazaki-Maeda, S. Yamakawa, Y. Morikawa, S. Hyodo, T. Akita, Y. Maeda, S. Tanaka, M. Kohyama

Materials Research Society Symposium Proceedings　Vol. 1130　p. 86-91　2008　Research paper (international conference proceedings)

Simulation of growth process of Pt-particle

K. Okazaki-Maeda, S. Yamakawa, Y. Morikwa, T. Akita, S. Tanaka, S. Hyodo, M. Kohyama

Journal of Physics: Conference Series　2008/01　Research paper (scientific journal)

Effects of supports on hydrogen adsorption on Pt clusters

K. Okazaki-Maeda, Y. Morikawa, S. Tanaka, M. Kohyama

THEORY, MODELING AND NUMERICAL SIMULATION OF MULTI-PHYSICS MATERIALS BEHAVIOR　Vol. 139　p. 41-+　2008　Research paper (international conference proceedings)

巻頭言 第一原理電子状態計算の時代

森川良忠

表面科学　2007/10

Electric Field Effect on Adsorbed Molecules at Metal Surfaces

Y. Morikawa

2007/09

First-principles molecular dynamics study of Al/Alq3 interfaces

K. Takeuchi, S. Yanagisawa, Y. Morikawa

Sci. Tech. Adv. Mater.　2007/05　Research paper (scientific journal)

First-Principles Study of Al/Alq₃ and Al/LiF/Alq₃ Interfaces

S.Yanagisawa, K.Takeuchi, Y.Morikawa

2007/03

First -principles theoretical simulations for surfaces and interfaces

Y. Morikawa, I. Hamada, S. Yanagisawa, K.H. Lee, M. Hiramatsu, A. Nagoya, T. Takeuchi, M. Otani, O. Sugino, Y. Okamoto, T. Ikeshoj

2007/02

Single-Molecular Spectroscopy of Purine Base Molecule using STM/STS

N.Kubo, A.Nagoya, Y, Morikawa, H.Tanaka, T.Kawai

2007/01

First-Principles Theoretical Study of Adsorption of Hydroben on TiO₂(110)

M.Hiramatsu, Y.Morikawa

2007/01

Application of van der Waals Density Functional to the Physisorption of n-butane on Cu(111) and Au(111)

K.Lee, Y.Morikawa

2007/01

First-Principles Theoretical Study on the Atomic and Electronic Structures of Al/Alq₃Interfaces

K.Takeuchi, S.Yanagisawa, Y.Morikawa

2007/01

First-Principles Theoretical Study of Thiols adsorbed on Au(111)

A.Nagoya, I.Hamada, Y.Morikawa

2007/01

First-Principles Stydy of Alq₃/Al Interfaces:Origin of the Interfacial Dipole

Yanagisawa, Y.Morikawa

2007/01

First-Principles Theoretical Study of Metal/Organic Interfaces: Origin and Roles of Interface Dipole

Y.Morikawa, S.Yanagisawa, K.Lee, A.Nagoya, K.Takeuchi, I.Hamada

2007/01

Atomic and electronic structures of Pt supported on graphene

Kazuyuki Okazaki-Maeda, Yoshitada Morikawa, Shingo Tanaka, Masanori Kohyama

Materials Research Society Symposium Proceedings　Vol. 900　p. 182-187　2005　Research paper (international conference proceedings)

Electronic structures of Au on TiO2(110) by first-principles calculations

K. Okazaki, Y. Morikawa, S. Tanaka, K. Tanaka, M. Kohyama

Physical Review B - Condensed Matter and Materials Physics　Vol. 69　No. 23　p. 1-235404　2004/06　Research paper (scientific journal)

In-situ STM observation and DFT calculation of the decomposition process of formic acid on TiO2(110)

M. Aizawa, Y. Morikawa, I. Takahashi, Y. Namai, T. Sasaki, Y. Iwasawa

Microscopy and Microanalysis　Vol. 10　No. 2　p. 480-481　2004　Research paper (international conference proceedings)

Atomic and electronic structures of Au/TiO2 catalyst - First-principle calculations

K Okazaki, Y Morikawa, ST Swing, S Ichikawa, K Tanaka, M Kohyama

SPATIALLY RESOLVED CHARACTERIZATION OF LOCAL PHENOMENA IN MATERIALS AND NANOSTRUCTURES　Vol. 738　p. 363-368　2003　Research paper (international conference proceedings)

Local electronic states in the topmost surface layer probed by metastable atom electron spectroscopy: N2 adsorbed and condensed on Ni(111)

R. Suzuki, H. Taoka, M. Aoki, S. Masuda, Y. Morikawa

Physical Review B - Condensed Matter and Materials Physics　Vol. 65　No. 3　p. 354161-3541610　2002/01/15　Research paper (scientific journal)

Local electronic states in the topmost surface layer probed by metastable atom electron spectroscopy: (formula presented) adsorbed and condensed on (formula presented)

R. Suzuki, H. Taoka, M. Aoki, S. Masuda, Y. Morikawa

Physical Review B - Condensed Matter and Materials Physics　Vol. 65　No. 3　p. 1-10　2002　Research paper (scientific journal)

Making and breaking chemical bonds at metal surfaces

Norskov, JK, Hammer, B., Morikawa, Y., Kratzer, P., Mortensen, JJ

Abstracts of Papers of the American Chemical Society　Vol. 213　1997　Research paper (scientific journal)

Electronic factors determining the reactivity of metal surfaces.

Norskov, JK, Hammer, B., Kratzer, P., Mortensen, JJ, Morikawa, Y.

Abstracts of Papers of the American Chemical Society　Vol. 211　1996　Research paper (scientific journal)

1ST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF ALKALI-METAL ADSORPTION ON A SI(001) SURFACE

Y MORIKAWA, K KOBAYASHI, K TERAKURA

SURFACE SCIENCE　Vol. 283　No. 1-3　p. 377-382　1993/03　Research paper (scientific journal)

Coverage-dependent core-level binding-energy shifts of alkali-metal atoms on metal surfaces

X. Shi, D. Tang, D. Heskett, K. D. Tsuei, H. Ishida, Y. Morikawa, K. Terakura

Physical Review B　Vol. 47　No. 7　p. 4014-4017　1993　Research paper (scientific journal)

Theoretical Support to the Double-layer Model for Potassium Adsorption on the Si(001) Surface

Y. Morikawa, K. Kobayashi, K. Terakura, S. Bluegel

Phys. Rev. B 44, pp3459-3462.　Vol. 44　No. 7　p. 3459-3462　1991/08　Research paper (scientific journal)