M. Kubo

发表

Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations.

Hiroshi Ito, K. Kawaguchi, T. Kuwahara, 2016, ACS applied materials & interfaces.

Development of Three-Dimensional Porous Structure Simulator POCO2 for Simulations of Irregular Porous Materials

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces

A. Miyamoto, M. Kubo, H. Tamura, 2000 .

The acidic properties of H-MeAlPO-5 (Me = Si, Ti, or Zr): A periodic density functional study

A. Miyamoto, M. Kubo, Mohamed Elanany, 2006 .

Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts

M. Koyama, H. Tsuboi, A. Miyamoto, 2005 .

Dynamics of water and methanol in h-mordenite

M. Koyama, A. Miyamoto, M. Kubo, 2004 .

Adsorption of NH3, NO2 and NO on copper-aluminate catalyst: an ab initio density functional study

A. Miyamoto, M. Kubo, Xilin Yin, 2003 .

A density functional theory calculation on lanthanide monosulfides

A. Miyamoto, M. Kubo, S. Takami, 2002 .

Molecular dynamics simulation on a layer-by-layer homoepitaxial growth process of SrTiO3(001)

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1998 .

Molecular dynamics calculations of CO2/N2 mixture through the NaY type zeolite membrane

H. Takaba, A. Miyamoto, M. Kubo, 2001 .

Coarse-grained molecular dynamics simulation of the void growth process in the block structure of semicrystalline polymers

Y. Higuchi, M. Kubo, 2016 .

Molecular Dynamics Study on the Activation Mechanism of p47phox in the Auto-Inhibited Form

M. Koyama, H. Tsuboi, A. Miyamoto, 2006 .

Three-dimensional quantitative structure-activity relationship (3 D-QSAR) and docking studies on (benzothiazole-2-yl) acetonitrile derivatives as c-Jun N-terminal kinase-3 (JNK3) inhibitors.

C. Del Carpio, M. Koyama, H. Tsuboi, 2006, Bioorganic & medicinal chemistry letters.

COMPUTATIONAL CHEMISTRY FOR INDUSTRIAL INNOVATION

C. Del Carpio, M. Koyama, H. Tsuboi, 2006 .

Electronic structure of the electrode/electrolyte interface: large-scale tight-binding quantum chemical simulation

A. Endou, A. Miyamoto, M. Kubo, 2004 .

Development and application of nonequilibrium simulation program for ion diffusion in battery

A. Miyamoto, M. Kubo, S. Takami, 2002 .

Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery

A. Miyamoto, M. Kubo, S. Takami, 2002 .

Combinatorial computational chemistry approach to the design of cathode materials for a lithium secondary battery

Momoji Kubo, Akira Miyamoto, Yoshinori Kuroiwa, 2002 .

The effect of gas molecule affinities on CO2 separation from the CO2/N2 gas mixture using inorganic membranes as investigated by molecular dynamics simulation

Momoji Kubo, Akira Miyamoto, Hiromitsu Takaba, 1996 .

An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Investigation of the Electrical and Electronic Properties of Semiconductor Oxide Gas Sensors by Tight-Binding Quantum Calculations

Zhigang Zhu, Arunabhiram Chutia, Hideyuki Tsuboi, 2005 .

Tribochemical Reaction Dynamics Simulation of Hydrogen on a Diamond-like Carbon Surface Based on Tight-Binding Quantum Chemical Molecular Dynamics

N. Ozawa, M. Kubo, K. Hayashi, 2011 .

Combinatorial Computational Chemistry Approach in the Design of New Catalysts and Functional Materials

A. Miyamoto, M. Kubo, S. Takami, 2004 .

Computational chemical study on separation of benzene and cyclohexane by a NaY zeolite membrane

A. Miyamoto, M. Kubo, S. Takami, 2002 .

Quantum chemical molecular dynamical investigation of alkyl nitrite photo-dissociated on copper surfaces

Xiaojing Wang, A. Miyamoto, M. Kubo, 2008 .

Investigation of the photo-dissociation reactions for alkyl nitrite by quantum chemical molecular dynamics program “Colors-Excite”

Yajun Wang, Xiaojing Wang, A. Miyamoto, 2007 .

Layer-by-layer heteroepitaxial growth process of a BaO layer on SrTiO3(001) as investigated by molecular dynamics

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1998 .

The role of the multi-body interaction in the de-NOx process on solid catalysts investigated by density functional method

A. Miyamoto, M. Kubo, A. Stirling, 1997 .

Simulation of AFM/LFM by molecular dynamics: role of lateral force in contact-mode AFM imaging

A. Miyamoto, M. Kubo, E. Broclawik, 1996 .

Tight-binding quantum chemical molecular dynamics simulations of the low friction mechanism of fluorine-terminated diamond-like carbon films

Y. Higuchi, N. Ozawa, M. Kubo, 2014 .

Adsorption properties of SO2 on ultrafine precious metal particles studied using density functional calculation

A. Endou, A. Miyamoto, M. Kubo, 2001 .

Applying ultra-accelerated quantum chemical molecular dynamics technique for the evaluation of ligand protein interactions

M. Koyama, S. Rauf, K. Sahu, 2010, Medicinal Chemistry Research.

DENSITY FUNCTIONAL STUDY ON THE ACTIVATION OF METHANE OVER PD2, PDO, AND PD2O CLUSTERS

A. Endou, A. Miyamoto, M. Kubo, 1997 .

Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

A. Endou, A. Miyamoto, M. Kubo, 2004 .

Communication: The reason why +c ZnO surface is less stable than -c ZnO surface: first-principles calculation.

H. Koinuma, M. Kubo, M. Sumiya, 2011, The Journal of chemical physics.

Modeling of hydrogen vacancy for dissociative adsorption of H2 on Pd (1 1 1) surface by a quantum chemical molecular dynamics

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Ultra Accelerated Quantum Chemical Molecular Dynamics Study on Ethylene Polymerization Reaction Using CpSiH2NHTiCl2—Constrained Geometry Catalyst

C. Del Carpio, M. Koyama, H. Tsuboi, 2009 .

A study of polymerization processes as investigated by integrated computational chemistry method

Momoji Kubo, Hideyuki Tsuboi, Michihisa Koyama, 2006 .

A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide

Chen Lv, Hideyuki Tsuboi, Michihisa Koyama, 2006 .

A computational chemistry study on friction of h-MoS(2). Part I. Mechanism of single sheet lubrication.

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009, The journal of physical chemistry. B.

A computational chemistry study on friction of h-MoS₂. Part II. Friction anisotropy.

H. Tsuboi, N. Hatakeyama, A. Endou, 2010, The journal of physical chemistry. B.

Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid

Xiaojing Wang, M. Koyama, A. Miyamoto, 2005 .

Analytical energy gradient of Gaussian and Fourier transform (GFT) method for periodic condensed systems

M. Kubo, T. Shimazaki, 2011 .

Integrated computational chemistry study for zeolite microporous materials

A. Chatterjee, H. Takaba, A. Miyamoto, 1998 .

Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 tribofilm

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Computational chemistry study of solid and aqueous solution interface

M. Koyama, A. Miyamoto, M. Kubo, 2005 .

Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

T. Chikyow, H. Koinuma, A. Miyamoto, 2002 .

Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

A study on the excitations of ligand-to-metal charge transfer in complexes Cp2MCl2 (Cp=π-C5H5, M=Ti, Zr, Hf) by density functional theory

Xiaojing Wang, A. Endou, A. Miyamoto, 2003 .

Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling

M. Koyama, H. Tsuboi, A. Endou, 2007, Journal of molecular modeling.

Tight-Binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of ORR Catalyzed by Cobalt-Porphyrin Complex

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide

M. Koyama, H. Tsuboi, A. Miyamoto, 2006 .

Molecular design of carbon nanotubes for the separation of molecules

H. Takaba, A. Miyamoto, M. Kubo, 1995 .

Periodic density-functional study on oxidation of diamond (100) surfaces

A. Miyamoto, T. Ando, M. Kubo, 2000 .

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Structures and Properties of Atoms and Molecules Confined in Nanospaces. Dynamic Behavior of Molecules in Nano-Structured Materials as Investigated by Computer Simulation.

A. Miyamoto, M. Kubo, S. Takami, 2000 .

Development of new kinetic Monte Carlo simulator for hydrogen diffusion process in palladium-silver alloys

M. Koyama, A. Miyamoto, M. Kubo, 2005 .

Application of integrated computational chemistry system to the design of inorganic membranes

A. Chatterjee, A. Fahmi, H. Takaba, 1999 .

Molecular dynamics simulation of iso- and n-butane permeations through a ZSM-5 type silicalite membrane

A. Fahmi, H. Takaba, A. Miyamoto, 1997 .

Generation of “Graphene Arch-Bridge” on a Diamond Surface by Si Doping: A First-Principles Computational Study

Y. Higuchi, N. Ozawa, M. Kubo, 2020 .

Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Density-Functional Tight-Binding Molecular Dynamics Simulation of the Bending Mechanism of Molecular Crystals

M. Kubo, Yusuke Ootani, 2022, The Journal of Physical Chemistry C.

Three Tribolayers Self-Generated from SiC Individually Work for Reducing Friction in Different Contact Pressures

N. Ozawa, M. Kubo, K. Adachi, 2022, The Journal of Physical Chemistry C.

Tight-binding quantum chemical molecular dynamics method: a novel approach to the understanding and design of new materials and catalysts

M. Koyama, H. Tsuboi, A. Miyamoto, 2005 .

Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation

Hiromi Sato, M. Koyama, H. Tsuboi, 2009 .

A theoretical study on electronic structures and spectroscopic properties of cyclopropane in ground and excited states

Xiaojing Wang, A. Miyamoto, M. Kubo, 2002 .

Electronic structures and spectroscopic properties of dimers Cu2, Ag2, and Au2 calculated by density functional theory

Xiaojing Wang, A. Miyamoto, M. Kubo, 2002 .

Ligand effect on the periodic properties of trivalent organolanthanide complexes: a density functional study

M. Koyama, A. Miyamoto, M. Kubo, 2004 .

Density functional study of lanthanide complexes (η5-C5H5)2LnX·OC4H8 (Ln=La–Lu; X=F, Cl, Br and I)

A. Endou, A. Miyamoto, M. Kubo, 2003 .

Combinatorial Computational Chemistry Approach to the High-Throughput Screening of Metal Sulfide Catalysts for CO Hydrogenation Process

N. Koizumi, M. Yamada, A. Miyamoto, 2003 .

Chemical interaction of NF3 with Si (Part II): Density functional calculation studies

S. C. Ammal, M. Kitajima, A. Endou, 2000 .

Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Molecular Dynamics Studies of Surface Difference Effect on Gas Separation by Zeolite Membranes

A. Miyamoto, M. Kubo, S. Takami, 2000 .

Theoretical Study on Fe-Based Metal Clusters: Application in Heterogeneous Catalysis

Y. Kawazoe, A. Miyamoto, M. Kubo, 2001 .

Tribocatalytic reaction of polytetrafluoroethylene sliding on an aluminum surface

K. Kawasaki, Y. Higuchi, N. Ozawa, 2015 .

Density functional theory analysis of methanation reaction of CO2 on Ru nanoparticle supported on TiO2 (1 0 1)

T. Abe, M. Kubo, T. Shimazaki, 2014 .

Theoretical calculation of hydrogen molecule in silicon

M. Kitajima, A. Endou, A. Miyamoto, 1998 .

Development and Application of a Novel Quantum-Chemical Molecular-Dynamics Method for Degradation Dynamics of Organic Lubricants Under High Temperatures and Pressures

A. Miyamoto, M. Kubo, A. Suzuki, 2003 .

Quantum Chemical Molecular Dynamics Studies on the Chemical Mechanical Polishing Process of Cu Surface

A. Miyamoto, M. Kubo, S. Takami, 2003 .

Permeability of Ar and He through an inorganic membrane: a molecular dynamics study

A. Fahmi, H. Takaba, A. Miyamoto, 1997 .

Hydrogen molecule trapped in silicon crystal

M. Kitajima, N. Fukata, A. Endou, 1998 .

Molecular-Level Elucidation of a Fracture Process in Slide-Ring Gels via Coarse-Grained Molecular Dynamics Simulations

N. Ozawa, M. Kubo, Yusuke Ootani, 2022, Macromolecules.

Development and application of a double-network gel modeling method for fracture processes using a coarse-grained molecular dynamics simulation

Y. Higuchi, N. Ozawa, M. Kubo, 2015 .

Selective T-site substitution as a cause of the anisotropy of lattice expansion in titanosilicate-1 investigated by molecular dynamics and computer graphics

A. Miyamoto, M. Kubo, T. Inui, 1995 .

Mechanism of the formation of ultrafine gold particles on MgO(100) as investigated by molecular dynamics and computer graphics

A. Miyamoto, M. Kubo, R. Vetrivel, 1995 .

Formation processes of ultrafine metal particles on MgO(100) as investigated by molecular dynamics and computer graphics

A. Miyamoto, M. Kubo, R. Vetrivel, 1994 .

The reason why thin-film silicon grows layer by layer in plasma-enhanced chemical vapor deposition

Hiroshi Ito, K. Kawaguchi, T. Kuwahara, 2015, Scientific Reports.

First-Principles Molecular Dynamics Study of Silicon-Based Ceramics: Different Tribochemical Reaction Mechanisms during the Running-in Period of Silicon Nitride and Silicon Carbide

M. Kubo, K. Adachi, Yusuke Ootani, 2020, The Journal of Physical Chemistry C.

First-principle study on reactions of diamond (100) surfaces with hydrogen and methyl radicals

A. Miyamoto, T. Ando, M. Kubo, 2000 .

Development of Coarse-grained Molecular Dynamics Friction Simulator and Its Application to Bottlebrush Polymer

N. Ozawa, M. Kubo, Yusuke Ootani, 2019, Journal of Computer Chemistry, Japan.

Studies on the molecular electrostatic potential inside the microporous material and its relevance to their catalytic activity

A. Chatterjee, A. Miyamoto, M. Kubo, 1996 .

Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

The structure and electronic characteristics of metallosilicates with ZSM-5 structure

A. Miyamoto, M. Kubo, Y. Oumi, 1997 .

Density functional theory calculations of the reaction pathway for methane activation on a gallium site in metal exchanged ZSM‐5

A. Miyamoto, M. Kubo, E. Broclawik, 1995 .

Tribochemical Degradation of Polytetrafluoroethylene Catalyzed by Copper and Aluminum Surfaces

M. Kubo, K. Kurihara, K. Adachi, 2016 .

Mechanism of superlubricity of a DLC/Si3N4 contact in the presence of castor oil and other green lubricants

M. Kubo, J. Martin, V. Weihnacht, 2022, Friction.

The adsorption and activation properties of precious metal clusters toward NO: a density functional study

A. Endou, A. Miyamoto, M. Kubo, 2000 .

Integrated computational chemistry system for catalysts design

A. Miyamoto, M. Kubo, S. Takami, 1999 .

Combining Molecular Dynamics Simulation with a Graph Theoretical Approach to Study Protein Complex Flexibility

M. Koyama, H. Tsuboi, N. Hatakeyama, 2006 .

Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

M. Koyama, A. Endou, A. Miyamoto, 2006 .

Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization

A. Miyamoto, M. Kubo, A. Suzuki, 2005 .

Deformation and Fracture Processes of a Lamellar Structure in Polyethylene at the Molecular Level by a Coarse-Grained Molecular Dynamics Simulation

Y. Higuchi, M. Kubo, 2017 .

A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Combinatorial computational chemistry approach to the design of metal catalysts for deNOx

Akira Endou, Momoji Kubo, Akira Miyamoto, 2004 .

Theoretical Calculations on Electronic Structure and Catalytic Reaction of Organo-f-element Complexes

M. Koyama, A. Miyamoto, M. Kubo, 2004 .

H-MOR: Density functional investigation for the relative strength of Brønsted acid sites and dynamics simulation of NH3 protonation-deprotonation

M. Koyama, A. Miyamoto, M. Kubo, 2006 .

Heterogeneous yielding mechanisms of body centered cubic iron for high resistance to chemical reaction-induced deterioration in supercritical water environments: A reactive molecular dynamics study

N. Ozawa, M. Kubo, Yusuke Ootani, 2021 .

Heterogeneous Yielding Mechanisms of Body Center Cubic Iron for High Resistance to Chemical Reaction-Induced Deterioration in Supercritical Water Environments: A Reactive Molecular Dynamics Study

N. Ozawa, M. Kubo, Yusuke Ootani, 2021 .

Periodic density functional investigation of Brønsted acidity in isomorphously substituted chabazite and AlPO-34 molecular sieves

M. Koyama, A. Miyamoto, M. Kubo, 2004 .

Theoretical Investigation on Functionalization of Alkanes by a Rhodium Complex Catalyst

Xiaojing Wang, A. Miyamoto, M. Kubo, 2002 .

Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Combinatorial computational chemistry : first principles quantum methods as a tool for industrial innovations

M. Koyama, H. Tsuboi, A. Miyamoto, 2006 .

Periodic density functional investigation of Lewis acid sites in zeolites: relative strength order as revealed from NH3 adsorption

M. Koyama, A. Miyamoto, M. Kubo, 2005 .

A density functional investigation of charge transfer and structural distortions of cuprous(I) bis-phenanthroline under photo-induced excitation

Xiaojing Wang, M. Koyama, A. Miyamoto, 2006 .

Investigation of charge transfer and structural distortions during photo-inducted excitation of cuprous bis-2,9-dimethyl-1,10-phenanthroline complex by density functional theory

Xiaojing Wang, M. Koyama, A. Miyamoto, 2006 .

A theoretical investigation of the photo-induced intramolecular charge transfer excitation of cuprous (I) bis-phenanthroline by density functional theory

Xiaojing Wang, M. Koyama, A. Miyamoto, 2005 .

Quantum chemical studies for oxidation of morpholine by Cytochrome P450.

C. Del Carpio, M. Koyama, H. Tsuboi, 2009, Journal of inorganic biochemistry.

Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

The distribution of framework aluminum atoms and extraframework exchanged cations in faujasite as studied by molecular dynamics, NMR simulation, neutron diffraction simulation and computer graphics

A. Miyamoto, M. Kubo, Y. Oumi, 1996 .

Application of Reaction Time Accelerating Molecular Dynamic to Modeling of Metallocene-Catalyzed Ethylene/1-butene Copolymerization

H. Tsuboi, H. Takaba, A. Miyamoto, 2013 .

Molecular modelling of adsorption and diffusion processes in zeolites in relevance to environment protection

H. Takaba, A. Miyamoto, M. Kubo, 1999 .

Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Molecular dynamics simulations on oxygen ion diffusion in strained YSZ/CeO2 superlattice

A. Chatterjee, A. Fahmi, A. Endou, 1998 .

Density functional theory calculations of molecular nitrogen on a ruthenium cluster

S. C. Ammal, A. Endou, A. Miyamoto, 1999, cond-mat/9908300.

Electronic and structural features of Pd3 cluster on MgO(100) surface cluster

A. Chatterjee, A. Endou, A. Miyamoto, 1998 .

Application of integrated computer simulation approach to solid surfaces and interfaces

Abhijit Chatterjee, Momoji Kubo, Akira Miyamoto, 1998 .

Periodic density functional study on V2O5 bulk and (001) surface

A. Chatterjee, A. Fahmi, A. Endou, 1998 .

Experimental and Molecular Dynamics Simulations of Tribochemical Reactions with ZDDP: Zinc Phosphate–Iron Oxide Reaction

C. Del Carpio, M. Koyama, H. Tsuboi, 2008 .

A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

A theoretical study on the cyclopropane adsorption onto the copper surfaces by density functional theory and quantum chemical molecular dynamics methods

Momoji Kubo, Akira Miyamoto, Chen Lv, 2004 .

Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1–xCuxO2–δ catalyst and the adsorptions of CH3OH and CH3O on Ce1–xCuxO2–δ

A. Endou, A. Miyamoto, M. Kubo, 2004 .

Efficient density functional theory calculations with weak hydrogen quantum effect: Electron density analysis

Momoji Kubo, Tomomi Shimazaki, M. Kubo, 2012 .

Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+‐doped phosphors

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

19.3: Electronic Structure Calculation and QSPR Analysis of Eu2+‐doped Oxide Phosphors: Relationship between Emission Wavelength and Crystal Structure

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Effects of structural characteristics of zeolites on the properties of their bridging and terminal hydroxyl groups

A. Chatterjee, A. Miyamoto, M. Kubo, 1998 .

Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Quantum-chemical study on the supported precious metal catalyst

Akira Endou, Momoji Kubo, Akira Miyamoto, 2003 .

Adsorption of water vapor on the AlPO4-based catalysts and reaction mechanism for CFCs decomposition

T. Ishihara, A. Miyamoto, M. Kubo, 2004 .

NH3 Adsorption on the Brönsted and Lewis Acid Sites of V2O5(010): A Periodic Density Functional Study

S. C. Ammal, A. Endou, A. Miyamoto, 1999 .

Location and orientation of pyrrole and acetaldehyde molecules inside siliceous faujasite as predicted by electronic structure calculations

A. Chatterjee, A. Miyamoto, M. Kubo, 1997 .

A Theoretical Study on Initial Processes of Li-Ion Transport at the Electrolyte/Cathode Interface: A Quantum Chemical Molecular Dynamics Approach

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Atomic‐scale formation of ultrasmooth surfaces on sapphire substrates for high‐quality thin‐film fabrication

Tsuyoshi Ohnishi, Hideomi Koinuma, Tatsuro Maeda, 1995 .

Communication: different behavior of Young's modulus and fracture strength of CeO2: density functional theory calculations.

Y. Higuchi, N. Ozawa, M. Kubo, 2014, The Journal of chemical physics.

Ionic Conductivity in Ionic Liquid Nano Thin Films.

Y. Higuchi, M. Kubo, S. Maruyama, 2018, ACS nano.

Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation

J. Cavaillé, Y. Higuchi, N. Ozawa, 2015 .

Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5

A. Chatterjee, A. Fahmi, A. Miyamoto, 1998 .

Self-Formed Double Tribolayers Play Collaborative Roles in Achieving Superlow Friction in an Aqueous Environment

T. Hatano, N. Ozawa, M. Kubo, 2020 .

Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Potential Energy Surface and Dynamics of Pd/MgO(001) System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations

A. Endou, A. Miyamoto, M. Kubo, 2000 .

Combinatorial computational chemistry approach as a promising method for design of Fischer–Tropsch catalysts based on Fe and Co

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2002 .

Molecular dynamics simulation for ultrafine gold particles deposited on metal oxides

A. Miyamoto, M. Kubo, A. Stirling, 1997 .

Surface reduction processes of cerium oxide surfaces by H2 using ultra accelerated quantum chemical molecular dynamic study

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

The effect of R249S carcinogenic and H168R-R249S suppressor mutations on p53-DNA interaction, a multi scale computational study

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2010, Comput. Biol. Medicine.

Development of Tight-Binding, Chemical-Reaction-Dynamics Simulator for Combinatorial Computational Chemistry

Akira Endou, Momoji Kubo, Akira Miyamoto, 2004 .

Ring Opening of Methylenecyclopropane over Lanthanocene Catalyst : A Quantum-Chemical Molecular Dynamics Simulation Study

Yi Luo, Momoji Kubo, Akira Miyamoto, 2003 .

A Quantum Molecular Dynamics Simulation Study of the Initial Hydrolysis Step in Sol−Gel Process

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2003 .

Quantum Chemical Molecular Dynamics Simulation of the Plasma Etching Processes

Momoji Kubo, Akira Miyamoto, Masaaki Kanoh, 2003 .

Computational methods for the design of zeolitic materials

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2002 .

A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

Xiaojing Wang, M. Koyama, H. Tsuboi, 2005 .

An Evolving Automaton for RNA Secondary Structure Prediction

Michihisa Koyama, Momoji Kubo, Akira Miyamoto, 2006, The 2006 IEEE International Joint Conference on Neural Network Proceedings.

Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains.

M. Kubo, H. Shiba, Hailong Peng, 2018, Physical chemistry chemical physics : PCCP.

Large-scale calculations of solid oxide fuel cell cermet anode by tight-binding quantum chemistry method

M. Koyama, A. Miyamoto, M. Kubo, 2005 .

Molecular dynamics study on the ligand recognition by tandem SH3 domains of p47phox, regulating NADPH oxidase activity

Yoko Watanabe, Hideyuki Tsuboi, Michihisa Koyama, 2006, Comput. Biol. Chem..

Graphitization Dynamics of DLC under Water Lubrication Revealed by Molecular Dynamics Simulation

N. Ozawa, M. Kubo, K. Adachi, 2019, Journal of Computer Chemistry, Japan.

Mechanisms of chemical-reaction-induced tensile deformation of an Fe/Ni/Cr alloy revealed by reactive atomistic simulations

N. Ozawa, M. Kubo, Yusuke Ootani, 2023, RSC advances.

Selective Wear Behaviors of a Water-Lubricating SiC Surface under Rotating-Contact Conditions Revealed by Large-Scale Reactive Molecular Dynamics Simulations

M. Kubo, K. Adachi, Yusuke Ootani, 2021, The Journal of Physical Chemistry C.

Triboemission of hydrocarbon molecules from diamond-like carbon friction interface induces atomic-scale wear

Y. Higuchi, N. Ozawa, M. Kubo, 2019, Science Advances.

Multi-nanoparticle model simulations of the porosity effect on sintering processes in Ni/YSZ and Ni/ScSZ by the molecular dynamics method

Y. Higuchi, N. Ozawa, M. Kubo, 2015 .

Friction Reduction Mechanism of Hydrogen- and Fluorine-Terminated Diamond-Like Carbon Films Investigated by Molecular Dynamics and Quantum Chemical Calculation

H. Tsuboi, N. Hatakeyama, H. Takaba, 2012 .

Chemical Reaction Mechanism of Polytetrafluoroethylene on Aluminum Surface under Friction Condition

K. Kawasaki, Y. Higuchi, N. Ozawa, 2014 .

Atomically mixed Fe-group nanoalloys: catalyst design for the selective electrooxidation of ethylene glycol to oxalic acid.

Mei Lee Ooi, N. Ozawa, M. Kubo, 2015, Physical chemistry chemical physics : PCCP.

Periodic density functional study on adsorption properties of organic molecules on clean Al (111) surface

A. Miyamoto, M. Kubo, H. Tamura, 2000 .

Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Chemical mechanical polishing mechanisms for gallium nitride: Quantum chemical molecular dynamics simulations

K. Kawaguchi, Y. Higuchi, N. Ozawa, 2014, Proceedings of International Conference on Planarization/CMP Technology 2014.

Tribochemical reactions and graphitization of diamond-like carbon against alumina give volcano-type temperature dependence of friction coefficients: A tight-binding quantum chemical molecular dynamics simulation

Y. Higuchi, N. Ozawa, M. Kubo, 2018, Carbon.

Multi-scale theoretical study of support effect on sintering dynamics of Pt

M. Williams, H. Tsuboi, N. Hatakeyama, 2009 .

Cesium desorption mechanism in Cs0.33WO3 by first-principles molecular dynamics calculations

M. Kubo, K. Adachi, S. Yoshio, 2019, Journal of Applied Physics.

Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Adsorption of NO on rhodium and palladium clusters: a density functional study

A. Endou, A. Miyamoto, M. Kubo, 1997 .

Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method

Yajun Wang, Xiaojing Wang, A. Miyamoto, 2007 .

Atom-by-Atom and Sheet-by-Sheet Chemical Mechanical Polishing of Diamond Assisted by OH Radicals: A Tight-Binding Quantum Chemical Molecular Dynamics Simulation Study.

K. Kawaguchi, Y. Higuchi, N. Ozawa, 2021, ACS applied materials & interfaces.

Cooperative roles of chemical reactions and mechanical friction in chemical mechanical polishing of gallium nitride assisted by OH radicals: tight-binding quantum chemical molecular dynamics simulations.

K. Kawaguchi, Y. Higuchi, N. Ozawa, 2021, Physical chemistry chemical physics : PCCP.

Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Chapter 1.1 Computational studies on the design of synthetic sorbents for selective adsorption of molecules

H. Takaba, A. Miyamoto, M. Kubo, 1996 .

Computer assisted study of nanostructured microporous materials

A. Miyamoto, M. Kubo, R. Vetrivel, 1995 .

Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach

M. Koyama, H. Tsuboi, N. Hatakeyama, 2009 .

Transfer-Film Formation Mechanism of Polytetrafluoroethylene: A Computational Chemistry Approach

N. Ozawa, M. Kubo, K. Souma, 2013 .

Monte Carlo simulation of pyridine base adsorption on heulandite (0 1 0)

A. Miyamoto, M. Kubo, Y. Oumi, 2002 .

The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: a density functional study

A. Miyamoto, M. Kubo, S. Takami, 2002 .

Combinatorial computational chemistry approach to the design of deNOx catalysts

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2000 .

Computer-aided design of novel heterogeneous catalysts—A combinatorial computational chemistry approach

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2000 .

NO2 adsorption on ion exchanged ZSM-5: a density functional study

A. Fahmi, A. Miyamoto, M. Kubo, 1997 .

Quantum chemical investigation of reactants in selective reduction of NOx on ion exchanged ZSM-5

A. Miyamoto, M. Kubo, Y. Oumi, 1997 .

Atomic processes in the thermal destruction of zeolites as investigated by molecular dynamics and computer graphics

A. Miyamoto, M. Kubo, Y. Oumi, 1995 .

2.16 Structure and Dynamics of Exchanged Cations in Zeolites as Investigated by Molecular Dynamics and Computer Graphics

A. Miyamoto, M. Kubo, E. Maruya, 1994 .

Experimental and Quantum Chemical Approaches to Develop Highly Selective Nanocatalysts for CO2 -free Power Circulation.

N. Ozawa, M. Kubo, M. Yamauchi, 2016, Chemical record.

Effect of Tribochemical Reaction on Transfer-Film Formation by Poly(tetrafluoroethylene)

K. Kawasaki, Y. Higuchi, N. Ozawa, 2014 .

Development of a Transferable ReaxFF Parameter Set for Carbon- and Silicon-Based Solid Systems

Qiang Sun, M. Kubo, Yuqing Shi, 2020 .

Tight-Binding Quantum Chemical Molecular Dynamics Simulations of Mechanisms of SiO2 Etching Processes for CF2 and CF3 Radicals

Hiroshi Ito, S. Samukawa, K. Kawaguchi, 2014 .

Chemical Reaction Dynamics of SiO2 Etching by CF2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Hiroshi Ito, S. Samukawa, T. Kuwahara, 2013 .

Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO2-like and β-PtO2-like structures

M. Kubo, T. Shimazaki, Toshiya Suzuki, 2011 .

Effect of S and O on the growth of chemical-vapor deposition diamond (100) surfaces

A. Miyamoto, T. Ando, M. Kubo, 2001 .

The dynamics of surfaces of metallic and monolayer systems: an embedded-atom molecular dynamics study

O. Terasaki, A. Miyamoto, M. Kubo, 1996 .

Use of umbrella sampling in the calculation of the potential of the mean force for silicon surface oxidation

M. Kitajima, A. Endou, A. Miyamoto, 1999 .

Quantum chemical study on SiO desorption from a Si(111) surface

M. Kitajima, A. Endou, A. Miyamoto, 1997 .

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma.

Hiroshi Ito, K. Kawaguchi, T. Kuwahara, 2016, Physical chemistry chemical physics : PCCP.

Molecular Dynamics Simulation of Ni Nanoparticles Sintering Process in Ni/YSZ Multi-Nanoparticle System

Y. Higuchi, N. Ozawa, M. Kubo, 2013 .

Simulation of Atomic Force Microscopy Image Variations along the Surface Normal: Presence of Possible Resolution Limit in the Attractive Force Range

A. Miyamoto, M. Kubo, M. Komiyama, 1995 .

Investigation of Hydrogen Chemisorption on GaAs (111)A Ga Surface by In Situ Monitoring and Ab Initio Calculation

Y. Kumagai, A. Koukitu, A. Miyamoto, 2000 .

Diamond-like carbon coating under oleic acid lubrication: Evidence for graphene oxide formation in superlow friction

Kentaro Yoshida, Y. Higuchi, N. Ozawa, 2017, Scientific Reports.

Non-equilibrium molecular simulation studies on gas separation by microporous membranes using dual ensemble molecular simulation techniques

A. Miyamoto, M. Kubo, S. Takami, 2002 .

Permeation dynamics of small molecules through silica membranes: Molecular dynamics study

Momoji Kubo, Akira Miyamoto, Hiromitsu Takaba, 1998 .

Adsorption Properties of CH3OH on Al (111) and Fe (100) Surfaces: A Periodic First-Principles Investigation

A. Miyamoto, M. Kubo, H. Tamura, 2000 .

Host emission from BaMgAl10O17 and SrMgAl10O17 phosphor: Effects of temperature and defect level

M. Koyama, H. Tsuboi, N. Hatakeyama, 2010 .

Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Monte Carlo simulation of hydrogen absorption in palladium and palladium–silver alloys

N. Itoh, A. Miyamoto, M. Kubo, 2003 .

Development of RYUGA for three-dimensional dynamic visualization of molecular dynamics results

Momoji Kubo, Akira Miyamoto, Ryuji Miura, 1995 .

Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5

A. Fahmi, H. Takaba, A. Miyamoto, 1997 .

Does Metabolism of (S)-N-[1-(3-Morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide Occur at the Morpholine Ring? Quantum Mechanical and Molecular Dynamics Studies

M. Koyama, H. Tsuboi, N. Hatakeyama, 2007 .

Structure of TiO2 surfaces: a molecular dynamics study

A. Fahmi, A. Endou, A. Miyamoto, 1997 .

Materials design of perovskite-based oxygen ion conductor by molecular dynamics method

A. Miyamoto, M. Kubo, S. Kawasaki, 2003 .

Forces of a Pt adatom on a Pt(100) surface by the embedded-atom method

O. Terasaki, A. Miyamoto, M. Kubo, 1996 .

A DFT study on the carbamates formation through the absorption of CO2 by AMP

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Different Etching Mechanisms of Diamond by Oxygen and Hydrogen Plasma: a Reactive Molecular Dynamics Study

M. Kubo, Shaolin Xu, K. Lu, 2021, The Journal of Physical Chemistry C.

Multi-scale Theoretical Study of Sintering Dynamics of Pt for Automotive Catalyst

M. Williams, H. Tsuboi, N. Hatakeyama, 2009 .

Dynamics of Hydrogen Spillover on Pt/γ-Al2O3 Catalyst Surface: A Quantum Chemical Molecular Dynamics Study

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2009 .

Development of porous structure simulator for multi-scale simulation of irregular porous catalysts

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Atomic control of layer-by-layer epitaxial growth on SrTiO 3 (001): Molecular-dynamics simulations

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1997 .

Different Crystal Growth Mechanisms of Si(001)-(2 × 1):H during Plasma-Enhanced Chemical Vapor Deposition of SiH3 and SiH2 Radicals: Tight-Binding Quantum Chemical Molecular Dynamics Simulations

Hiroshi Ito, K. Kawaguchi, T. Kuwahara, 2013 .

Development of Crystal Growth Simulator Based on Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Silicon Chemical Vapor Deposition Processes

Hiroshi Ito, T. Kuwahara, Y. Higuchi, 2012 .

Structural Properties of LixMn2O4 as Investigated by Molecular Dynamics and Density Functional Theory

A. Miyamoto, M. Kubo, M. Kikuchi, 2000 .

Surface and Interface of Double Oxides. Surfaces and Interfaces of Metal Oxides. A Molecular Simulation Study.

A. Miyamoto, M. Kubo, S. Takami, 2000 .

Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface

M. Kubo, A. Yamada, K. Nakamura, 1999 .

ADSORPTION OF H2O ON THE V2O5(010) SURFACE STUDIED BY PERIODIC DENSITY FUNCTIONAL CALCULATIONS

S. C. Ammal, A. Fahmi, A. Endou, 1999 .

Chemical Vapor Deposition Process on the ZSM-5(010) Surface as Investigated by Molecular Dynamics

A. Chatterjee, H. Takaba, A. Miyamoto, 1999 .

Reactivity of Lattice Oxygens Present in V2O5(010): A Periodic First-Principles Investigation

A. Chatterjee, A. Endou, A. Miyamoto, 1999 .

Molecular dynamics simulation of enhanced oxygen ion diffusion in strained yttria-stabilized zirconia

A. Chatterjee, A. Fahmi, H. Takaba, 1998 .

Quantum chemical study on the oxidation process of a hydrogen terminated Si surface

A. Chatterjee, M. Kitajima, A. Endou, 1998 .

Layer-by-layer homoepitaxial growth process of MgO(001) as investigated by molecular dynamics, density functional theory, and computer graphics

H. Koinuma, M. Yoshimoto, M. Kawasaki, 1997 .

Simulation of Atomic Force Microscopy Images of Cleaved Mica Surfaces

A. Miyamoto, M. Kubo, H. Tamura, 1997 .

Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods

A. Miyamoto, M. Kubo, E. Broclawik, 1995 .

23.1: Invited Paper: Electrical and Mechanical Properties of MgO Protecting Layer

A. Endou, A. Miyamoto, M. Kubo, 2003 .

A Theoretical Study on the Realistic Low Concentration Doping in Silicon Semiconductors by Accelerated Quantum Chemical Molecular Dynamics Method

A. Miyamoto, M. Kubo, S. Takami, 2003 .

Application of Accelerated Quantum Chemical Molecular Dynamics Method to the Electric and Electronics Engineering

A. Endou, A. Miyamoto, M. Kubo, 2003 .

Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes

A. Miyamoto, M. Kubo, S. Takami, 2001 .

Tight-binding Molecular Dynamics Simulation of Silicon Plasma Oxidation.

M. Kitajima, A. Endou, A. Miyamoto, 2000 .

Electronic structure and adsorption properties of precious metals and their oxides : Density functional calculations

Akira Endou, Momoji Kubo, Akira Miyamoto, 1997 .

Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Electronic structure and electrical conductivity of MgO protecting layer in plasma‐display panels: A tight‐binding quantum chemical study

M. Koyama, H. Tsuboi, N. Hatakeyama, 2007 .

Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4 f Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Computational Chemistry Study on Crystal Growth of InGaN/GaN

A. Miyamoto, M. Kubo, S. Takami, 2001 .

Tight-Binding Molecular Dynamics Study of Hydrogen Molecule Inside Silicon Crystal

M. Kitajima, A. Endou, H. Takaba, 2000 .

Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Development of Hybrid Tight-Binding Quantum Chemical Molecular Dynamics Method and Its Application to Boron Implantation into Preamorphized Silicon Substrate

T. Masuda, M. Koyama, H. Tsuboi, 2006 .

Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Tight-binding quantum chemical molecular dynamics simulation of mechano-chemical reactions during chemical-mechanical polishing process of SiO2 surface by CeO2 particle

Michihisa Koyama, Momoji Kubo, Akira Miyamoto, 2005 .

Tight-Binding Quantum Chemical Molecular Dynamics Study on Depth Profile Prediction in Low Energy Boron Implantation Process

T. Masuda, M. Koyama, H. Tsuboi, 2005 .

An accelerated quantum molecular dynamics study of NH3 interaction with the brønsted acid in periodic zeolite models

A. Endou, A. Miyamoto, M. Kubo, 2004 .

Computational Evaluation of Electrical Conductivity on SiC and the Influence of Crystal Defects

C. Del Carpio, M. Koyama, H. Tsuboi, 2008 .

Molecular Dynamics Simulation of Friction of Hydrocarbon Thin Films

A. Chatterjee, Momoji Kubo, Akira Miyamoto, 1999 .

Molecular dynamics simulation of traction fluid molecules under EHL condition

T. Tsubouchi, A. Miyamoto, M. Kubo, 1996 .

An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Periodic density functional and tight-binding quantum chemical molecular dynamics study of catalytic properties on γ-Al2O3 supported Pt catalysts

M. Koyama, H. Tsuboi, A. Endou, 2006 .

Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction

Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, 2008 .

Development of Computational Method for Analysis of Carrier Transfer in Light-Emitting Polymers

M. Williams, H. Tsuboi, N. Hatakeyama, 2010 .

Development of Multiscale Simulator for Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study

M. Koyama, H. Tsuboi, A. Endou, 2008 .

Computational Study on Carrier Injection in Ca/Poly(9,9'-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods

H. Tsuboi, N. Hatakeyama, A. Endou, 2011 .

Depth Profile Prediction on Low Energy Boron Implantation Process by Tight-Binding Quantum Chemical Molecular Dynamics

M. Koyama, H. Tsuboi, A. Miyamoto, 2004 .

Molecular dynamics study on vanadium pentoxide

A. Fahmi, A. Endou, A. Miyamoto, 1999 .

Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

C. Del Carpio, M. Koyama, H. Tsuboi, 2007, Combinatorial chemistry & high throughput screening.

Combinatorial Computational Chemistry Approach for Materials Design: Applications in DeNOx Catalysis, Fischer‐Tropsch Synthesis, Lanthanoid Complex, and Lithium Ion Secondary Battery.

M. Koyama, H. Tsuboi, A. Endou, 2007 .

Prediction of Macroscopic Properties of Diamond-like Carbon from Atomic-Scale Structure

M. Kubo, Xingwei Zheng, Yusuke Ootani, 2019, The Journal of Physical Chemistry C.

Steric and electronic interactions between source gas and substrate surface during the Al-CVD/Al selective epitaxy process as investigated by quantum chemical calculations

A. Miyamoto, T. Ohta, M. Kubo, 1994 .

Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Development of Three-Dimensional Porous Structure Simulator for Optimizing Microstructure of SOFC Anode

M. Koyama, H. Tsuboi, N. Hatakeyama, 2007 .

Non‐Empirical Law for Nanoscale Atom‐by‐Atom Wear

N. Ozawa, M. Kubo, K. Adachi, 2020, Advanced science.

Oxidation and Stabilization of Unreconstructed Hydrogen- and Fluorine-Terminated Si(100) Surface: A Periodic Density Functional Study

A. Chatterjee, A. Miyamoto, M. Kubo, 1998 .

Theoretical design of heterogenous catalysts by combinatorial computational chemistry approach: application to Fischer-Tropsch synthesis

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2001, SPIE OPTO.

Combinatorial computational chemistry approach to the design of catalysts

Momoji Kubo, Akira Miyamoto, Seiichi Takami, 2000, OPTO.

Combinatorial Computational Chemistry

M. Koyama, A. Miyamoto, M. Kubo, 2004 .

Computer-aided design of active catalysts for the removal of nitric oxide

Y. Oka, Momoji Kubo, Akira Miyamoto, 1994 .

Structures and Dynamics of Alkali Ion-exchanged ZSM-5 as Investigated by Molecular Dynamics and Computer Graphics.

K. Kawamura, A. Miyamoto, M. Kubo, 1991 .

Different support effect of M/ZrO2 and M/CeO2 (M = Pd and Pt) catalysts on CO adsorption: A periodic density functional study

M. Koyama, H. Tsuboi, A. Miyamoto, 2006 .

Friction law for atomic-scale contact assisted by atomistic simulations

N. Ozawa, M. Kubo, K. Adachi, 2021 .

On the electronic structure of the palladium monoxide and the methane adsorption: Density functional calculations

Akira Endou, Momoji Kubo, Akira Miyamoto, 1996 .

First-principles calculation of activity and selectivity of the partial oxidation of ethylene glycol on Fe(0 0 1), Co(0 0 0 1), and Ni(1 1 1)

Y. Higuchi, N. Ozawa, M. Kubo, 2018 .

Simulation of atomic force microscopy image variations due to tip apex size: appearance of half spots

A. Miyamoto, M. Kubo, M. Komiyama, 1996 .

Proposal of a new formation mechanism for hydrogenated diamond-like carbon transfer films: Hydrocarbon-emission-induced transfer

N. Ozawa, M. Kubo, K. Adachi, 2019 .

A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase

M. Koyama, H. Tsuboi, N. Hatakeyama, 2008 .

Role of OH Termination in Mitigating Friction of Diamond-like Carbon under High Load: A Joint Simulation and Experimental Study.

Y. Higuchi, N. Ozawa, M. Kubo, 2021, Langmuir : the ACS journal of surfaces and colloids.

Reactive Molecular Dynamics Simulations of Wear and Tribochemical Reactions of Diamond like Carbon Interfaces with Nanoscale Asperities under H2 Gas: Implications for Solid Lubricant Coatings

N. Ozawa, M. Kubo, J. Martin, 2020 .

Fate of methanol molecule sandwiched between hydrogen-terminated diamond-like carbon films by tribochemical reactions: tight-binding quantum chemical molecular dynamics study.

Y. Higuchi, N. Ozawa, M. Kubo, 2012, Faraday discussions.

Effect of Polarity of a Substrate on ZnO Crystal Growth Process by Molecular Dynamics Simulation

Y. Higuchi, N. Ozawa, M. Kubo, 2017 .

Origin of Chemical Order in a-SixCyHz: Density-Functional Tight-Binding Molecular Dynamics and Statistical Thermodynamics Calculations

Hiroshi Ito, K. Kawaguchi, T. Kuwahara, 2016 .

Robotic path planning and protein complex modeling considering low frequency intra-molecular loop and domain motions.

Pei Qiang, Hideyuki Tsuboi, Michihisa Koyama, 2006, Genome informatics. International Conference on Genome Informatics.

Tight-binding quantum chemical molecular dynamics simulation of boron activation process in crystalline silicon

T. Masuda, M. Koyama, A. Miyamoto, 2005 .

Tight-Binding Quantum Chemical Molecular Dynamics Study on the Friction and Wear Processes of Diamond-Like Carbon Coatings: Effect of Tensile Stress.

Y. Higuchi, N. Ozawa, M. Kubo, 2017, ACS applied materials & interfaces.

Computational study on low friction mechanism of diamond-like carbon induced by oxidation reaction

Y. Higuchi, N. Ozawa, M. Kubo, 2016, 2016 IEEE 16th International Conference on Nanotechnology (IEEE-NANO).

Atomic processes in the deposition and sintering of ultrafine metal particles on MgO(001) as investigated by molecular dynamics and computer graphics

Momoji Kubo, Akira Miyamoto, Ryo Yamauchi, 1994 .

Dynamic processes in the sintering of ultrafine palladium particles supported over MgO(100) as investigated by molecular dynamics and computer graphics

A. Miyamoto, M. Kubo, R. Vetrivel, 1994 .

Nanoscratching of multi-layer graphene by molecular dynamics simulations

Momoji Kubo, Dongfeng Diao, M. Kubo, 2015 .

Structure and Function of Transfer Film Formed from PTFE/PEEK Polymer Blend

K. Kawasaki, M. Kubo, K. Kurihara, 2017 .

Theoretical investigation of mixed-ligand lanthanocene complexes, (η5-C5H5)2LnX · OC4H8 (Ln=La, Gd, Lu; X=F, Cl, Br, I)

A. Miyamoto, M. Kubo, Yi Luo, 2003 .

Molecular Interactions between Pentacene and Imidazolium Ionic Liquids: A Molecular Dynamics Study

Y. Higuchi, N. Ozawa, M. Kubo, 2018, Chemistry Letters.

Application of Computer Graphics and Molecular Dynamics to the Investigation of Heterogeneous Catalysis

A. Miyamoto, M. Kubo, 1993 .

Deposition and sintering of ultrafine metal particles on metal oxide support as investigated by molecular dynamics and computer graphics

A. Miyamoto, M. Kubo, T. Inui, 1993 .

Chemical-Reaction-Induced deformation of Body-Centered cubic iron in supercritical water leading to high risk of cleavage Fracture: A reactive Molecular dynamics study

N. Ozawa, M. Kubo, Yusuke Ootani, 2022, Computational Materials Science.

Parameterization of Reactive Force Field for Iron–Water System

N. Ozawa, M. Kubo, Yusuke Ootani, 2017 .

Investigation of Growth Process of GaN Film on Sapphire by Computational Chemistry

A. Miyamoto, M. Kubo, S. Takami, 1999 .

Theoretical study on reaction analysis of Ru/TiO 2 catalyst based on density functional theory (DFT): CO 2 molecule in a bent form

T. Abe, M. Kubo, T. Shimazaki, 2012 .

Fracture Process of Double-Network Gels by Coarse-Grained Molecular Dynamics Simulation

J. Gong, T. Sakai, Y. Higuchi, 2018 .

Parallel Large-Scale Molecular Dynamics Simulation Opens New Perspective to Clarify the Effect of a Porous Structure on the Sintering Process of Ni/YSZ Multiparticles.

Y. Higuchi, N. Ozawa, M. Kubo, 2017, ACS applied materials & interfaces.

Multiscale Simulation of Electro-Chemo-Mechanical Coupling Behavior of PEN Structure under SOFC Operation

K. Terada, M. Kubo, K. Amezawa, 2011 .

Effects of Atomic Arrangement at Tip Apex and Tip-Sample Distance on Atomic Force Microscopy Images: A Simulation Study

A. Miyamoto, M. Kubo, M. Komiyama, 1996 .

Quantum Chemical Calculations of Sulfur Doping Reactions in Diamond CVD

A. Miyamoto, T. Ando, M. Kubo, 2001 .

Investigation of Initial Growth Process of GaN Film on Sapphire Using Computational Chemistry

A. Miyamoto, M. Kubo, S. Takami, 2000 .

Homoepitaxial growth mechanism of ZnO(0001): Molecular-dynamics simulations

H. Koinuma, M. Yoshimoto, M. Kawasaki, 2000 .

Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations.

Hiroshi Ito, K. Kawaguchi, T. Kuwahara, 2016, ACS applied materials & interfaces.

Theoretical Study on the ATP Hydrolysis Mechanism of HisP Protein, the ATP-Binding Subunit of ABC Transporter

M. Koyama, H. Tsuboi, A. Endou, 2007 .

NbTe4 Phase‐Change Material: Breaking the Phase‐Change Temperature Balance in 2D Van der Waals Transition‐Metal Binary Chalcogenide

P. Fons, D. Ando, M. Kubo, 2023, Advanced materials.

Atomistic mechanism of the adsorption of CFCs in zeolite as investigated by Monte Carlo simulation

H. Takaba, A. Miyamoto, M. Kubo, 1997 .

Interfacial properties of ZrO2 supported precious metal catalysts: A density functional study

M. Koyama, H. Tsuboi, A. Endou, 2006 .

First-principles study on proton dissociation properties of fluorocarbon- and hydrocarbon-based membranes in low humidity conditions.

C. Del Carpio, M. Koyama, H. Tsuboi, 2006, The journal of physical chemistry. B.

Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study

Xiaojing Wang, M. Koyama, A. Miyamoto, 2005 .

Unveiling the interaction regimes between atomic oxygen and amorphous carbon surface depending on incident energy

M. Kubo, Jingxiang Xu, Pengfei Shi, 2024, Carbon.

Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model

H. Tsuboi, N. Hatakeyama, A. Endou, 2010 .

Methylation of benzene with methane induced by strong adsorption of benzene on Co ion at α-position in zeolite with moderate Al−Al distance

N. Ozawa, M. Kubo, E. Tsuji, 2023, Microporous and Mesoporous Materials.