Interplay of hydrogen boride sheets with water: an insight into edge stability
K. I. M. Rojas, Y. Morikawa, and I. Hamada Phys. Rev. Materials 8, 114004 (2024).
Self Learning Path Integral Hybrid Monte Carlo with Mixed Ab Initio and Machine Learning Potentials for Modelling Nuclear Quantum Effects in Water
B. Thomsen, K. Kobayashi, Y. Nagai, I Hamada, M. Shiga J. Chem. Phys. 161, 204109 (2024).
Interlayer Hydrogen Recombination from Hydrogen Boride Nanosheets Elucidated by Isotope Labeling
S.-i. Ito, K. I. M. Rojas, Y. Yasuda, N. Noguchi, K. Fukuda, M. Hikichi, Z. Kang, M. Yuan, R. Tsuji, O. Oki, Susmita Roy, Y. Hikita, I. Matsuda, M. Miyauchi, I. Hamada, and T. Kondo J. Phys. Chem. Lett. 15, 10965-10976 (2024).
Experimental and theoretical investigation of nanodiamond insertion on the interlayer interaction in multilayer stacking graphene
M. Ding, T. Inoue, J. I. Enriquez, H. H. Halim, Y. Ogawa, Y. Taniyasu, Y. Hamamoto, Y. Morikawa, and Y. Kobayashi Carbon 229, 119464 (2024).
Pt Single Atom-Doped Triphasic VP-Ni3P-MoP Heterostructure: Unveiling a Breakthrough Electrocatalyst for Efficient Water Splitting.
G. Bhandari, P. P. Dhakal, D. T. Chan, T. H. Nguyen, V. A. Dinh, N. H. Kim, J. H. Lee. Small 20, 2405952 (2024).
Counter Ion-Regulated Heterostructured Co@Fe-Based Core@Shell Materials: As Remarkable Bifunctional Electrodes for Green H2 Production.
G. Rajeshkhanna, A. Boarh, T. I. Singh, T. H. Nguyen, V. A. Dinh, N. H. Kim, J. H. Lee. J. Mater. Chem. A 12, 24656 (2024) .
Molecularly Engineered Potential of d-Orbital Modulated Iron-Bridged Delaminated MBene for Rechargeable Zn–Air Batteries.
S. W. Nam, T. H. Nguyen, D. T. Tran, V. A. Dinh, T. T. N. Ta, C. L. Dong, N. H. Kim, J. H. Lee. Energy & Environ. Sci. 17, 6559(2024).
Atomic-precision control of plasmon-induced single-molecule switching in a metal–semiconductor nanojunction
Y. Park, I. Hamada, A. Hammud, T. Kumagai, M. Wolf, and A. Shiotari Nat. Commun. 15, 6709 (2024).
Van der Waals density functional study of n-alkane adsorbed on metal surfaces
Yuji Hamamoto, Takanori Shimada, Tomohiro Kimura, Kouji Inagaki, Ikutaro Hamada, and Yoshitada Morikawa Phys. Rev. B 110, 075409 (2024).
Improvement of Oxygen Storage Capacity by Charge Transfer via Oxygen Ions in Sr3Fe2-xNixO7.0-δ
T. Ota and Y. Morikawa Chem. Mater. 36, 8159-8173 (2024).
Enhanced response characteristics of NO2gas sensor based on ultrathin SnS2 nanoplates: Experimental and DFT calculation.
T. T. Nguyet, H. S. Hong, N. X. Thai, P. V. Thang, C. T. Xuan, N. V. Duy, L. T. Theu, V. A. Dinh, H. Nguyen, J. Z. Ou, N. D. Chien, N. D. Hoa. Sens. Actuators A: Phys. 373, 115384 (2024) .
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
J. I. G. Enriquez, H. H. Halim, T. Yamasaki, M. Michiuchi, K. Inagaki, M. Geshi, I. Hamada, and Y. Morikawa Carbon 226,119223 (2024).
Realizing Tailored Catalytic Performances on Atomic Pt-Promoted Transition Metal Moieties Coupled Nickel Hydroxides for Water Electrolysis.
K. D. Tran, T. H. Nguyen, D. T. Tran, V. A. Dinh, N. H. Kim, J. H. Lee. ACS Nano 18, 16222 (2024) .
Polaronic defect enhances optoelectronic and transport properties of blue phosphorene quantum dots using first-principles methods.
V. N. Pham, M. T. Dang, V. A. D. Nguyen, T. S. Nguyen, T. N. Tran, C. B. Nguyen, A. T. Nguyen, P. Schall and V. A. Dinh. Comp. Mater. Sci. 241, 113020 (2024) .
Identification of chemical species on plasma-treated polytetrafluoroethylene surface by ab-initio calculations of core-energy-level shift in X-ray photoelectron spectra
M. Nishino, K. Inagaki, Y. Morikawa, K. Yamamura, Y. Ohkubo Appl. Surf. Sci. 655, 159369 (2024).
Optoelectronic properties of nitrogen doped hexagonal graphene quantum dots: A first-principles study.
P. Nhat, N. V. A. Duy, T. N. Tran, N. T. Si, T. A. Nguyen, N. T. Van, N. V. Nghia, P. Schall, V. A. Dinh, D. M. Triet. ACS Omega 9, 20056 (2024).
Origin of the Surface Facet Dependence in the Oxidative Etching of the Diamond (111) and (100) Surfaces from First-Principles Calculations
J. I. G. Enriquez, T. Yamasaki, M. Michiuchi, K. Inagaki, M. Geshi, I. Hamada, and Y. Morikawa J. Phys. Chem. C 128,6294-6308 (2024).
Ru-Ru2P Hetero-cluster Promoted V2CTx Sheets-based Electrocatalyst Enables Industrial-level AEM Water Electrolysis.
T. H. Nguyen, P. K. L. Tran, D. T. Tran, V. A. Dinh, N. H. Kim, J. H. Lee. Appl. Catal. B: Environ. 343, 123517 (2024) .
CO Hydrogenation Promoted by Oxygen Atoms Adsorbed onto Cu(100)
K. Nagita, K. Kamiya*, S. Nakanishi, Y. Hamamoto, and Y. Morikawa* J. Phys. Chem. 128, 4607-4615 (2024).
Electrolytic Hydrogen Release from Hydrogen Boride Sheets
S. Kawamura, A. Yamaguchi, K. Miyazaki, S. Ito, N. Watanabe, I. Hamada, T. Kondo, M. Miyauchi Small 23, 10239 (2024).
Triphasic Ni2P-Ni12P5-Ru with Amorphous Interface Engineering Promoted by Co Nano-surface for Efficient Water Splitting.
D. Malhotra, T. H. Nguyen, D. T. Tran, V. A. Dinh, N. H. Kim, J. H. Lee. Small 20, 2309122 (2024) .
First-Principles Study of Highly Sensitive Graphene/Hexagonal Boron Nitride Heterostructures for Application in Toxic Gas-Sensing Devices.
T. V. B. Phung, B. L. Pham, N. V. A. Duy, M. T. Dang, T. N. Tran, Q. H. Tran, T. T. Luong, V. A. Dinh. RSC Adv. 14, 4904 (2024) .
Adsorption of Cadmium Selenide clusters: A novel approach to enhance solar energy conversion using armchair graphene nanoribbons.
T. N. Tran, T. A. Nguyen, N. V. A. Duy, T. L. Nguyen, V. A. Dinh, P. Schall, and M. T. Dang. AIP Adv. 14, 035020 (2023).
Stability of PdxOy Particles Supported on Strontium Titanate Perovskite under Three-Way Catalyst Operating Conditions: Implications for Sintering Resistance
T. N. Pham, B. A. C. Tan, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa ACS Catal. 14, 1443–1458 (2024).
Effect of fluorine substitution on the electronic states and conductance of CuPc on Cu(100)
H. Okuyama, S. Kuwayama, S. Hatta, T. Aruga, Y. Hamamoto, T. Shimada, I. Hamada, and Y. Morikawa Appl. Surf. Sci. 643, 158700 (2024).
Origin of surface-bonded oxygen on dendritic Ag particles towards 3D-nanocrystalline carbon formation during CO2 electrochemical reduction reaction
S. Watmanee, T. Klinaubol, R. Nganglumpoon, P. Pinthong, A. C. Serraon, M. R. Chiong III, Y. Morikawa, J. Panpranot Chem. Eng. J. 480, 148182 (2024).
Graphene as a Sensor for Lung Cancer: Insights into Adsorption of VOCs using vdW DFT.
T. V. B. Phung, T. N. Tran, Q. H. Tran, T. T. Luong, V. A. Dinh. ACS Omega 9, 2302 (2024) .
Adsorption behavior of formaldehyde gas on two-dimensional semiconductor monolayers MS2(M=W, Mo).
T. T. Luong, Q. H. Tran, T. N. Tran, V. B. T. Phung, V. A. Dinh. J. Phys. Conf. Ser. 2744, 012006 (2024).
Paper
Machine-learned search for the stable structures of silicene on Ag(111)
Y. Hamamoto, T. N. Pham, M. K. Bisbo, B. Hammer, and Y. Morikawa Phys. Rev. Materials 7, 124002 (2023).
Reduction of Interlayer Interaction in Multilayer Stacking Graphene with Carbon Nanotube Insertion: Insights from Experiment and Simulation
M. Ding, T. Inoue, J. I. G. Enriquez, H. H. Halim, Y. Ogawa, Y. Taniyasu, Y. Hamamoto, Y. Morikawa, Y. Kobayashi J. Phys. Chem. C 49, 23768-23777 (2023).
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
Y. Wang, T. N. Pham, H. H. Halim, L.-K. Yan, Y. Morikawa Materials Advances 4, 6542-6552 (2023).
Chiral Recognition Mechanism of Two-Dimensional Self-Assembly Formed by [7]Thiaheterohelicene
C. Ye, T. Hattori, Y. Hamamoto, P. Krukowski, K. Inagaki, A. Saito, H. Osuga, Y. Morikawa, and Y. Kuwahara J. Phys. Chem. C 127, 21305-21312 (2023).
First-principles microkinetic study of NO reduction on Cu catalysts
M. Al Fauzan, T. Pham; H. H. Halim, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa J. Phys. Chem. C 127, 19451-19467 (2023).
Machine learning molecular dynamics simulation of CO-driven formation of Cu clusters on the Cu(111) surface
H. H. Halim, R. Ueda, and Y. Morikawa J. Phys. Condens. Matter 35, 495001 (2023).
Controlling Photoinduced H2 Release from Freestanding Borophane Sheets under UV Irradiation by Tuning B–H bonds
M. Hikichi, J. Takeshita, N. Noguchi, S.-i. Ito, Y. Yasuda, L. T. Ta, K. I. M. Rojas, I. Matsuda, S. Tominaka, Y. Morikawa, I. Hamada, M. Miyauchi, and T. Kondo Adv. Mater. Interf. 10, 2300414 (2023).
Catalyst enhancement approach for improving the removal rate and stability of silica glass polishing via catalyzed chemical etching in pure water
D. Toh, K. Tayao, P. V. Bui, K. Inagaki, Y. Morikawa, K. Yamauchi, and Y. Sano Precis. Eng. 84, 21 (2023).
Electronic and optical properties of the hydrogen boride sheet from the many-body perturbation theory
L. T. Ta, Y. Morikawa, and I. Hamada J. Phys.: Condens. Matter 35, 435002 (2023).
Polymorphs of Titanium Dioxide: An Assessment of the Variants of Projector Augmented Wave Potential of Titanium on Their Geometric and Dielectric Properties
P. R. Varadwaj, V. A. Dinh, Y. Morikawa, and R. Asahi ACS Omega 8, 22003-22017 (2023).
Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
A. F. Z. Abidin and I. Hamada J. Phys. Chem. C 127, 13623-13631 (2023). (arXiv preprint)
Origin of Unexpected Ir3+ in a Superconducting Candidate Sr2IrO4 System Analyzed by Photoelectron Holography
R. Horie, T. Matsushita, S. Kawamura, T. Hase, K. Horigane, H. Momono, S. Takeuchi, M. Tanaka, H. Tomita, Y. Hashimoto, K. Kobayashi, Y. Haruyama, H. Daimon, Y. Morikawa, M. Taguchi, J. Akimitsu Inorg. Chem. 62, 10897-10904 (2023).
Acetylcholine Conformational Flexibility and Its Neutral Hydrolysis in Aqueous Solution
R. N. Fadilla, F. Rusydi, R. Madinah, H. K. Dipojono, F. Ahmad, M. Mudasir, I. Puspitasari, Y. Morikawa ChemistrySelect 8, e202204151 (2023).
Effect of the interfacial electronic coupling of nickel-iron sulfide nanosheets with layer Ti3C2 MXenes as efficient bifunctional electrocatalysts for anion-exchange membrane water electrolysis
D. Chanda, K. Kannan, J. Gautam, M. M. Meshesha, J. S. Gwon, V. A. Dinh and B. L.Yang Appl. Catal. B: Environ. 321, 122039 (2023).
Porous CoFe2O4 nanorods: VOC gas-sensing characteristics and DFT
D. T. T. Le, N. D. H. Long, C. T. Xuan, N. V. Toan, C. M. Hung, N. V. Duy, L. T. Theu, V. A. Dinh and N. D. Hoa Sens. Actuators B Chem. 379, 133286 (2023).
Adsorption and Diffusion of Potassium on Layered SnO: a DFT Analysis
Q. Peng, J. Rehman, M. K. Butt, Z. Yang, E. A. Al-Ammar, M. Sillanpää, V. A. Dinh and M. F. Shibl J. Mater. Sci. 58, 3208 (2023).
The quantitative study of methane adsorption on the Pt(997) step surface as the initial process for reforming reactions
Y. H. Choi, S. E. M. Putra, Y. Shiozawa, S. Tanaka, K. Mukai, I. Hamada, Y. Morikawa, J. Yoshinobu Surf. Sci. 732, 122284 (2023).
ZnO with Engineered Surface Defects as A Competent Photocatalyst for CO2 Photoreduction into Valuable Fuels Under Simulated Solar Light Irradiation
R. A. Mahmud, K. A. Ali, L. K. Putri, Y. Morikawa, A. R. Mohamed J. Environ. Chem. Eng. 11, 109637 (2023).
Atomic Imaging of Interface Defects in an Insulating Film on Diamond
M. N. Fujii, M. Tanaka, T. Tsuno, Y. Hashimoto, H. Tomita, S. Takeuchi, S. Koga, Z. Sun, J. I. Enriquez, Y. Morikawa, J. Mizuno, M. Uenuma, Y. Uraoka, T. Matsushita Nano Lett. 23, 1189 (2023).
Metal Single-Site Molecular Complex-MXene Heteroelectrocatalysts Interspersed Graphene Hydrogel for Efficient Dual-Task of Water Splitting and Metal-Air Batteries
T. H. Nguyen, P. K. L. Tran, V. A. Dinh, D. T. Tran, N. H. Kim, J. H. Lee Adv. Funct. Mater. 33, 2210101 (2023).
Paper
Band Dispersion and Exciton Appearance/Disappearance under Isotropic Strain in Monolayer WS2
Q. H. Tran, T. N. Tran, T. T. Luong, V. T. Ngo, V. B. T. Phung and V. A. Dinh Eur. Phys. J. Plus 137, 1317 (2022).
Band Valley Modification under Strain in Monolayer WSe2
T. N. Tran, M. T. Dang, Q. H. Tran, T. T. Luong, V. A. Dinh AIP Adv. 12, 115023 (2022).
Effect of the interfacial electronic coupling of nickel-iron sulfide nanosheets with layer Ti3C2 MXenes as efficient bifunctional electrocatalysts for anion-exchange membrane water electrolysis
D. Chanda, K. Kannan, J. Gautam, M. M. Meshesha, J. S. Gwon, V. A. Dinh, and B. L.Yang Appl. Catal. B: Environ. 321, 122039 (2022).
Effects of electron charging and magnetization configuration on the electronic properties of Ni/C60/Ni single molecule transistors
K. Yoshida, I. Hamada, and K. Hirakawa Appl. Phys. Express 15, 125001 (2022).
Nanoscale coherent phonon spectroscopy
S Liu, A Hammud, I Hamada, M Wolf, M Müller, T Kumagai Sci. Adv. 8, eabq5682 (2022).
Carbon Dioxide Adsorption and Conversion to Ethane on hydrogen boride sheets
T. Goto, S.-I. Ito, S. L. Shinde, I. Matsuda, I. Hamada, H. Hosono, and T. Kondo Commun. Chem. 5, 118 (2022). (Enhanced PDF)
Tunable Proton Diffusion in NdNiO3 Thin Films under Regulated Lattice Strains
U. Sidik, A. S. Hattori, K. Hattori, M. Alaydrus, I. Hamada, L. N. Pamasi, and H. Tanaka ACS Appl. Electron. Mater. 4, 4849 (2022).
Interface Modulation Induced by the 1 T Co-WS2 Shell Nanosheet Layer at the Metallic NiTe2/Ni Core–nanoskeleton: Glib Electrode-kinetics for HER, OER, and ORR
D. R. Paudel, U. N. Pan, R. B. Ghishing, P. P. Dhakal, V. A. Dinh, H. Wang, N. H. Kim, and, J. H. Lee Nano Energy 102, 107712 (2022).
Activity and selectivity of N2 fixation on B doped g-C9N10: a density functional theory study
Y. Wang, T. N. Pham, L. Yan, and Y. Morikawa J. Mater. Chem. C 10, 11791-11800 (2022).
Two-Dimensional NH4V3O8 Nanoflakes as Efficient Energy Conversion and Storage Materials for the Hydrogen Evolution Reaction and Supercapacitors
P.-A. Le, V.-Q. Le, T. L. Tran, N. T. Nguyen, T. V. B. Phung, and V. A. Dinh ACS Omega 7, 25433-25442 (2022).
Single Platinum Atoms Implanted 2D Lateral Anion-Intercalated Metal Hydroxides of Ni2(OH)2(NO3)2 as Efficient Catalyst for High-yield Water Splitting
H. T. Le, D. T. Tran, T. H. Nguyen, V. A. Dinh, N. H. Kim, J. H. Lee Appl. Catal. B Environ. 317, 121684-121684 (2022).
Density functional theory study of NO-H2O coadsorption on Cu(111)
T. N. Pham, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa Phys. Rev. Materials 6, 075801 (2022).
Hydrogenation of Formate Species Using Atomic Hydrogen on a Cu(111) Model Catalyst
K. Takeyasu, Y. Sawaki, T. Imabayashi, S. E. M. Putra, H. H. Halim, J. Quan, Y. Hamamoto, I. Hamada, Y. Morikawa, Takahiro Kondo, Tadahiro Fujitani, and Junji Nakamura* J. Am. Chem. Soc. 144, 12158-12166 (2022).
Elucidation of Cu–Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics
H. H. Halim and Y. Morikawa ACS Phys. Chem. Au 2, 430-447 (2022).
Hybridization-Induced Image Potential States with Large Effective Mass in Lead Phthalocyanine Overlayers on Graphene
Y. Hamamoto, H. Sawada, S. A. Wella, K. Inagaki, I. Hamada, and Y. Morikawa J. Phys. Chem. C 126, 10855-10862 (2022).
Comparative density functional theory study for predicting oxygen reduction activity of single-atom catalyst
A. F. Z. Abidin and I. Hamada Surf. Sci. 724, 122144 (2022). (arXiv preprint).
Phonon dispersion of the organic semiconductor rubrene
K. Takada, K. Yoshimi, S. Tsutsui, K. Kimura, K. Hayashi, I. Hamada, S. Yanagisawa, N. Kasuya, S. Watanabe, J. Takeya, and Y. Wakabayashi Phys. Rev. B 105, 205205 (2022).
Structural modification enhances the optoelectronic properties of defect blue phosphorene thin films
M.T. Dang, N. V. A. Duy, A. Zaccone, P. Schall and V. A. Dinh J. Phys. Condens. Matter 34, 285702 (2022).
Formation and growth characteristics of nanostructured carbon films on nascent Ag clusters during room-temperature electrochemical CO2 reduction
S. Watmanee, R. Nganglumpoon, N. Hongrutai, P. Pinthong, P. Praserthdam, S. Wannapaiboon, P. A. SzilÁagyi, Y. Morikawa, J. Panpranot Nanoscale Adv. 4, 2255-2267 (2022).
Ni Single Atoms and Ni Phosphate Clusters Synergistically Triggered Surface-Functionalized MoS2 Nanosheets for High-performance Freshwater and Seawater Electrolysis
M. S. Kim, D. T. Tran, T. H. Nguyen, V. A. Dinh, N. H. Kim, J. H. Lee Energy Environ. Mat. 5, 1340-1349 (2022).
Electrical Double Layer on the Pt(111) Electrode Modeled under Ultrahigh Vacuum Conditions
K. Okuda, M. Alaydrus, N. Hoshi, I. Hamada, M. Nakamura J. Phys. Chem. C 126, 4726-4732 (2022).
A comparative study on the stability of the furfural molecule on low index Ni, Pd and Pt surfaces
A. Z. Khan, J. Alitt, R. Germaney, I. Hamada, P. P. Wells, N. Dimitratos, C. R. A. Catlow, A. Villa, and A. Chutia R. Soc. Open Sci. 9, 211516 (2022).
Effect of impurities from deposition precursors on the electronic properties of Si/SiO2 interfaces
H. Li, K. Inagaki, Y. Morikawa J. Appl. Phys. 131, 055306 (2022).
Understanding Doping Effects on P2 NaxMn1-yMyO2 (M=Li, Mg, Al, Ti, V, Cr,
Fe, Co, Ni) Cathode Materials for Na-ion Batteries
H. D. Luong, H. Momida, V. A. Dinh and T. Oguchi. Phys. Rev. Materials 6 015802 (2022).
Efficient synergism of NiO-NiSe2 nanosheet-based heterostructures shelled titanium nitride array for robust overall water splitting
M. Islam, D. T. Tran, N. T. Hai, V. A. Dinh, N. H. Kim and J. H. Lee J. Colloid Interface Sci. 612, 121-131 (2022).
Polarization dependent bulk-sensitive valence band photoemission spectroscopy and density functional theory calculations: Part III. 5d transition metals
S. Ueda and I. Hamada J. Phys. Soc. Jpn. 91, 024801 (2022).
Analysis of atomic structure, magnetic ordering and oxygen diffusion in oxygen deficient Sr3Fe2O7−δ perovskite: Toward rational catalysts design
T. Ota, M. Alaydrus, H. Kizaki and Y. Morikawa Phys. Rev. Materials 6, 015801 (2022).
Growing 3D-nanostructured carbon allotropes from CO2 at room temperature under the dynamic CO2 electrochemical reduction environment
R. Nganglumpoon, S. Watmanee, T. Teerawatananond, P. Pinthong, K. Poolboon, N. Hongrutai, D. N. Tungasmita, S. Tungasmita, Y. Boonyongmaneerat, N. Jantaping, S. Wannapaiboon, P. Praserthdam, Y. Morikawa, J. G. Goodwin, J. Panpranot Carbon 187, 241-255 (2022).
Elucidating the Roles of the Fe-Nx Active Sites and Pore Characteristics on Fe-Pani-Biomass-Derived RGO as Oxygen Reduction Catalysts in PEMFCs
W. Sudarsono, W. Y. Wong, K. S. Loh, K.-Y. Kok, N. Syarif, A. F. Z. Abidin, and I. Hamada Mater. Res. Bull. 145, 111526 (2022).
Adsorption of CO2 on Terrace, Step, and Defect Sites on Pt Surfaces: A Combined TPD, XPS, and DFT Study
Y.-J. Wong, Y.-H. Choi, S. Tanaka, H. Yoshioka, K. Mukai, H. H. Halim, A. R. Mohamed, K. Inagaki, Y. Hamamoto, I. Hamada, J. Yoshinobu, Y. Morikawa J. Phys. Chem. C 125, 23657-23668 (2021).
Dry reforming of methane on Co catalysts: DFT-based insight into carbon deposition vs removal
Y.-J. Wong, H. H. Halim; N. F. Khairudin, T. N. Pham, S. E. M. Putra, Y. Hamamoto, K. Inagaki, I. Hamada, A. R. Mohamed, and Y. Morikawa J. Phys. Chem. C 125, 21902-21913 (2021).
Diffusion of excessively adsorbed hydrogen atoms on hydrogen terminated Si(100)(2×1) surface
K. Inagaki, Y. Morikawa, H. Ohmi, K. Yasutake, and H. Kakiuchi AIP Advances 11, 085318 (2021).
Chemical stability of hydrogen boride nanosheets in water
K. I. M. Rojas, N. T. Cuong, H. Nishino, R. Ishibiki, S. Ito, M. Miyauchi, Y. Fujimoto, S. Tominaka, S. Okada, H. Hosono, N. B. Arboleda Jr., T. Kondo, Y. Morikawa and I. Hamada Commun. Mater. 2, 81 (2021).
First principles predictions of Na and K storage in layered SnSe2
J. Rehman, X. Fan, M. K. BUtt, A. Laref, V. A. Dinh, W. T. Zheng Appl. Surf. Sci. 566, 150522 (2021).
A flat-lying dimer as a key intermediate in NO reduction on Cu(100)
K. Kuroishi*, M. R. Al Fauzan*, T. N. Pham, Y. Wang, Y. Hamamoto, K. Inagaki, A. Shiotari, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, and Y. Morikawa Phys. Chem. Chem. Phys. 23, 16880-16887 (2021).
(*These authors contributed equally)
Theoretical study on adsorption and reaction of polymeric formic acid on the Cu(111) surface
S. E. M. Putra, F. Muttaqien, Y. Hamamoto, K. Inagaki, A. Shiotari, J. Yoshinobu, Y. Morikawa, and I. Hamada Phys. Rev. Materials 5, 075801 (2021).
Atomic-scale insights into the origin of rectangular lattice in nanographene probed by scanning tunneling microscopy
J. Li, S. Li, T. Higashi, K. Kawai, K. Inagaki, K. Yamamura, and K. Arima Phys. Rev. B 103, 245433 (2021).
Adsorption of toxic gases on borophene: surface deformation links to chemisorptions
T. L. Ta, I. Hamada, Y. Morikawa, and V. A. Dinh RSC Adv. 11, 18279-18287 (2021).
Activation free energies for formation and dissociation of N–N, C–C, and C–H bonds in a Na–Ga melt
T. Kawamura, M. Imanishi, M. Yoshimura, Y. Mori, and Y. Morikawa Comput. Mater. Sci. 194, 110366 (2021)
Role of intermolecular interactions in the catalytic reaction of formic acid on Cu(111)
A. Shiotari*, S. E. M. Putra*, Y. Shiozawa, Y. Hamamoto, K. Inagaki, Y. Morikawa, Y. Sugimoto, J. Yoshinobu, and I. Hamada Small 17, 2008010 (2021).
(*These authors contributed equally)
Multi-scale Simulation of Equilibrium Step Fluctuations on Cu(111) Surfaces
H. H. Halim, S. E. M. Putra, F. Muttaqien, I. Hamada, K. Inagaki, Y. Hamamoto, Y. Morikawa ACS Omega 6, 5183-5196 (2021).
Alkaline earth atom doping-induced changes in the electronic and magnetic properties of graphene: a density functional theory study
A. C. F. Serraon, J. D. Del Rosario, P.-Y. A. Chuang, M. N. Chong, Y. Morikawa, A. B. Padama and J. D. Ocon RSC Adv. 11, 6268-6283 (2021).
Polarization dependent bulk-sensitive valence band photoemission spectroscopy and density functional theory calculations: Part II. 4d transition metals
S. Ueda and I. Hamada J. Phys. Soc. Jpn. 90, 034706 (2021).
Novel (110) Double-Layered Guanidinium-Lead Iodide Perovskite Material: Crystal Structure, Electronic Structure, and Broad Luminescence
T. Nguyen-Tran, V. A. Dinh, N. V. Ly, H. D. Luong, D. T. Pham, T. T. Truong, H. Q. Nguyen, Q.-D. Dao, C. T. K. Tran, H. T. T. Bui, D. T. Nguyen, M. N. H. Dang, V. V. T. Phan, and Q. D. Truong J. Phys. Chem. C, 125, 964 (2021).
Na2Fe3(SO4)4 as a new high-voltage cathode material for sodium-ion batteries
T. L. Tran, H. D. Luong, T. L. Pham, V. B. Phung, V. A. Dinh Hue Univ. J. Sci.: Nat. Sci. 130, 59 (2021).
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
K. Fidanyan, I. Hamada, and M. Rossi Adv. Theory Simul. 4, 2000241 (2021).
Density functional theory study on a nitrogen-rich carbon nitride material C3N5 as photocatalyst for CO2 reduction to C1 and C2 products
Y. Wan, T. N. Pham, Y. Tian, Y. Morikawa, and L. Yan J. Colloid Interface Sci. 585, 740-749 (2021).
Oxidative etching mechanism of diamond (100) surface
J. I. Enriquez, F. Muttaqien, M. Michiuchi, K. Inagaki, M. Geshi, I. Hamada, and Y. Morikawa Carbon 174, 36-51 (2021).
Paper
Manipulable Metal Catalyst for Nanographene Synthesis
A. Shiotari, I. Hamada, T. Nakae, S. Mori, T. Okujima, H. Uno, H. Sakaguchi, Y. Hamamoto, Y. Morikawa, Y. Sugimoto Nano Lett. 20, 8389-8345 (2020).
Oxygen vacancy induced insulator-metal transition in LaNiO3 films
H. D. Nguyen, B. T. Cong, and Y. Morikawa Phys. Rev. B 102, 165411 (2020).
Polarity reversal of the charge carrier in tetragonal TiHx (x=1.6-2.0) at low temperatures
R. Shimizu, Y. Sasahara, I. Hamada, H. Oguchi, S. Ogura, T. Shirasawa, M. Kitamura, K. Horiba, H. Kumigashira, S. Orimo, K. Fukutani, and T. Hitosugi Phys. Rev. Research 2, 033467 (2020).
Absolute surface energies of oxygen-adsorbed GaN surfaces
T. Kawamura, T. Akiyama, A. Kitamoto, M. Imanishi, M. Yoshimura, Y. Mori, Y. Morikawa, Y. Kangawac, and K. Kakimoto J. Cryst. Growth 549, 125868 (2020).
Sengon wood-derived RGO supported Fe-based electrocatalyst with stabilized graphitic N-bond for oxygen reduction reaction in acidic medium
W. Sudarsono, W. Y. Wong, K. S. Loh, E. H. Majlan, N. Syarif, K.-Y. Kok, R. M. Yunus, K. L. Lim, I. Hamada Int. J. Hydrog. Energy 45, 23237-23253 (2020).
Self-limiting processes in thermal atomic layer etching of nickel by hexafluoroacetylacetone
A. Basher, I. Hamada, and S. Hamaguchi Jpn J. Appl. Phys. 59, 090905 (2020).
Dramatic Enhancement of Tip-Enhanced Raman Scattering Mediated by Quantum Point Contact Formation
S. Liu, C. Lin, B. Cirera, Y. Sun, I. Hamada, A. Hammud, M. Wolf, and T. Kumagai Nano Lett. 20, 5879-5884 (2020).
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, and Y. Morikawa J. Phys. Chem. C 124, 17696-17701 (2020).
Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies
Y. Hamamoto, S. A. Wella, K. Inagaki, F. Abild-Pedersen, T. Bligaard, I. Hamada, and Y. Morikawa Phys. Rev. B 102, 075408 (2020).
Blue moon ensemble simulation of aquation free energy profiles applied to mono and bifunctional platinum anticancer drugs
T. Hirakawa, D. R. Bowler, T. Miyazaki, Y. Morikawa and L. A. Truflandier J. Comput. Chem. 41, 1973 (2020).
Atomic and Molecular Adsorption on Single Platinum Atom at the Graphene Edge: A Density Functional Theory Study
S. A. Wella, Y. Hamamoto, F. Iskandar, Suprijadi, Y. Morikawa, and I. Hamada J. Chem. Phys. 152, 104707 (2020).
Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study
T. N. Pham, Y. Hamamoto, K. Inagaki, D. N. Son, I. Hamada, and Y. Morikawa J. Phys. Chem. C 124, 2543-2552 (2020).
Analyses of three-dimensional atomic arrangements of impurities doped in Si relating to electrical activity by spectro-photoelectron holography
K. Tsutsui and Y. Morikawa Jpn. J. Appl. Phys. 59, 010503 (2020).
Ionic-Liquid-Originated Carrier Trapping Dynamics at the Interface in Electric Double-Layer Organic FET Revealed by Operando Interfacial Analyses
D. Okaue, I. Tanabe, S. Ono, K. Sakamoto, T. Sato, A. Imanishi, Y. Morikawa, J. Takeya, and K. Fukui J. Phys. Chem. C 124, 2543-2552 (2020).
Correlation between mobility and the hydrogen bonding network of water at an electrified-graphite electrode using molecular dynamics simulation
M. Imai, Y. Yokota, I. Tanabe, K. Inagakic, Y. Morikawa, and K. Fukui Phys. Chem. Chem. Phys. 22, 1767-1773 (2020).
Geometric and electronic structures of acene crystals: a van der Waals density functional theory study
R. Miyazaki and I. Hamada J. Comput. Chem. Jpn 18, 205-207 (2019).
First-principles theoretical study on carrier doping effects induced by Zn vacancies in Mn-doped in ZnSnAs2
H. Kizaki and Y. Morikawa Jpn. J. Appl. Phys. (accepted).
Development of Co supported on Co‐Al spinel catalysts from exsolution of amorphous Co‐Al oxides for carbon dioxide reforming of methane
Y. J. Wong, M. K. Koh, N. F. Khairudin, S. Ichikawa, Y. Morikawa, and A. R. Mohamed ChemCatChem 11 5593-5605 (2019).
Resolving the Correlation between Tip-Enhanced Resonance Raman Scattering and Local Electronic States with 1 nm Resolution
S. Liu, M. Müller, Y. Sung, I. Hamada, A. Hammud, M. Wolf, and T. Kumagai Nano Lett. 19, 5725-5731 (2019).
Vibration-driven reaction of CO2 on Cu surfaces via Eley–Rideal-type mechanism
J. Quan, F. Muttaqien, T. Kondo, T. Kozarashi, T. Mogi, T. Imabayashi, Y. Hamamoto, K. Inagaki, I. Hamada, Y. Morikawa, and J. Nakamura Nat. Chem. 11 722-729 (2019). (the manuscript can be viewed from here for free)
Van der Waals Density Functional Study of Formic Acid Adsorption and Decomposition on Cu(111)
S. E. M. Putra, F. Muttaqien, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa J. Chem. Phys. 150, 154707 (2019).
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 Rev. Sci. Instrum. 90, 045115 (2019)
Experimental and computational studies on ruthenium(II) bis-diimine complexes of N,N′-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction
S. S. Tan, S. Yanagisawa, K. Inagaki, M. B. Kassimabe, and Y. Morikawa Phys. Chem. Chem. Phys. 21, 7973-7988 (2019).
Platinum Single-atom Adsorption on Graphene: A Density Functional Theory Study
S. A. Wella, Y. Hamamoto, Suprijadi, Y. Morikawa, and I. Hamada Nanoscale Adv. 1 1165-1174 (2019).
Enhancing the cycle life of Li-S batteries by designing a free-standing cathode with excellent flexible, conductive, and catalytic properties
Q. Lu, Y. Sun, K. Liao, X. Zou, I. Hamada, W. Zhou, M. Ni, Z. Shao Electrochim. Acta 298, 421-429 (2019).
Presentation
International
Domestic
Paper
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 and T. Akiyama Jpn. J. Appl. Phys. 57, 115504 (2018).
Insight into the Solvation Structure of Tetraglyme Based Electrolytes via First-Principles Molecular Dynamics Simulation
Y. Sun and I. Hamada J. Phys. Chem. B 122, 10014-10022 (2018).
Hydrogen Adsorption on Pt(111) Revisited from Random Phase Approximation
L. Yan, Y. Sun, Y. Yamamoto, S. Kasamatsu, I. Hamada, and O. Sugino J. Chem. Phys. 149, 164702 (2018).
Effects of Surface Termination and Layer Thickness on Electronic Structures of LaNiO3 Thin Films
H. D. Nguyen, B.T. Cong, and Y. Morikawa J. Phys. Soc. Jpn. 87, 114704 (2018).
Direct Observation of van der Waals Two-Dimensional Ice and Small Cluster of Methane on Copper Surfaces
T. Kumagai, J. N. Ladenthin, and I. Hamada Phys. Rev. Mater. 2, 093403 (2018).
Terahertz dynamics of electron–vibron coupling in single molecules with tunable electrostatic potential
S. Du, K. Yoshida, Y. Zhang, I. Hamada and K. Hirakawa Nat. Photonics 12, 608–612 (2018).
Diffusion mechanism of Na ion–polaron complex in potential cathode materials NaVOPO4 and VOPO4 for rechargeable sodium-ion batteries
H. D. Luong, T. D. Pham, Y. Morikawa, Y. Shibutani, and V. A. Dinh Phys. Chem. Chem. Phys. 20, 23625-23634 (2018).
Remarkable Enhancement in Hydrogenation Ability by Phosphidation of Ruthenium: Specific Surface Structure Having Unique Ru Ensembles
S. Furukawa, Y. Matsunami, I. Hamada, Y. Hashimoto, Y. Sato, and T. Komatsu ACS Catal. 8, 8177-8181 (2018).
Enhancement of CO2 adsorption on oxygen-functionalized epitaxial graphene surface at near-ambient conditions
S. Yamamoto, K. Takeuchi, Y. Hamamoto, R.-y Liu, Y. Shiozawa, T. Koitaya, T. Someya, K. Tashima, H. Fukidome, K. Mukai, S. Yoshimoto, M. Suemitsu, Y. Morikawa, J. Yoshinobu, and I. Matsuda Phys. Chem. Chem. Phys. 20, 19532-19538 (2018).
Hydrogen-Bond Induced Nitric Oxide Dissociation on Cu(110)
T. N. Pham, M. Sugiyama, F. Muttaqien, S. E. Marsha, K. Inagaki, D. N. Son, Y. Hamamoto, I. Hamada, and Y. Morikawa J. Phys. Chem. C 122, 11814-11824 (2018).
Computational Study on Atomic Structures, Electronic Properties, and Chemical Reactions at Surfaces and Interfaces and in Biomaterials
Y. Takano, N. Kobayashi, and Y. Morikawa J. Phys. Soc. Jpn. 87, 061013 (2018)
Microscopic properties of ionic liquid / organic semiconductor interfaces revealed by molecular dynamics simulations
Y. Yokota, H. Miyamoto, A. Imanishi, J. Takeya, K. Inagaki, Y. Morikawa, and K. Fukui Phys. Chem. Chem. Phys.20, 13075-13083 (2018).
Platinum-catalyzed hydrolysis etching of SiC in water: A density functional theory study
P.-V. Bui, D. Toh, A. Isohashi, S. Matsuyama, K. Inagaki, Y. Sano, K. Yamauchi, and Y. Morikawa Jpn. J. Appl. Phys.57, 055703-1-5 (2018).
A New Pentacene Polymorph Induced by Interaction with a Bi(0001) Substrate
T. Shirasawa, S. Yanagisawa, S. Hatada, W. Voegeli, Y. Morikawa and T. Takahashi J. Phys. Chem. C. 122, 6240-6245 (2018).
Characteristics and Mechanism of Catalyst-Referred Etching Method: Application to 4H-SiC
P. V. Bui, Y. Sano, Y. Morikawa, and K. Yamauchi Int. J. Automation Technol.12, 154-159 (2018).
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, and K. Fukui Phys. Chem. Chem. Phys. 20, 6668-6676 (2018).
Computational investigations of electronic structure modifications of ferrocene-terminated self-assembled monolayers: effects of electron donating/withdrawing functional groups attached on the ferrocene moiety
Y. Yokota, S. Akiyama, Y. Kaneda, A. Imanishi, K. Inagaki, Y. Morikawa and K. Fukui Phys. Chem. Chem. Phys. 19, 32715-32722 (2017).
Individual Atomic Imaging of Multiple Dopant Sites in As-Doped Si Using Spectro-Photoelectron Holography
K. Tsutsui, T. Matsushita, K. Natori, T. Muro, Y. Morikawa, T. Hoshii, K. Kakushima, H. Wakabayashi, K. Hayashi⊥, F. Matsui, and T. Kinoshita Nano Lett. 17, 7533-7538 (2017).
Hybrid image potential states in molecular overlayers on graphene
S. A. Wella, H. Sawada, N. Kawaguchi, F. Muttaqien, K. Inagaki, I. Hamada, Y. Morikawa, and Y. Hamamoto Phys. Rev. Materials 1, 061001(R) (2017).
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, and Y. Morikawa J. Chem. Phys. 147, 094702-1-8 (2017).
Augmented pH-sensitivity Absorbance of Ruthenium(II) Bis(bipyridine) Complex with Elongation of the Conjugated Ligands : An Experimental and Theoretical Investigations
S. S. Tan, S. Yanagisawa K. Inagaki Y. Morikawa and M. B. Kassim Phys. Chem. Chem. Phys. 19, 25734-25745 (2017).
First-Principles Molecular Dynamics Analysis of Ligand-Free Suzuki–Miyaura Cross-Coupling in Water: Transmetalation and Reductive Elimination
T. Hirakawa, Y. Uramoto, S. Yanagisawa, T. Ikeda, K. Inagaki, and Y. Morikawa J. Phys. Chem. C 121, 19904-19914 (2017).
Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory
T. Hirakawa1, T. Suzuki, D. R. Bowler and T. Miyazaki J. Phys. Condens. Matter 29, 405901 (2017).
Desorption Dynamics of CO2 from Formate Decomposition on Cu(111)
F. Muttaqien, H. Ohshima, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa Chem. Comm. 53 9222-9225 (2017).
Chemical Etching of Silicon Carbide in Pure Water by Using Platinum Catalyst
A. Isohashi, P.V. Bui, D. Toh, S. Matsuyama, Y. Sano, K. Inagaki, Y. Morikawa, and K. Yamauchi Appl. Phys. Lett. 110, 201601-1-4 (2017).
First‐principles study of the surface phase diagrams of GaN (0001) and (000− 1) under oxide vapor phase epitaxy growth conditions
T. Kawamura, A. Kitamoto, M. Imade, M. Yoshimura, Y. Mori, Y. Morikawa, Y. Kangawa, K. Kakimoto Phys. Status Solidi B 254 1600706-1-6 (2017).
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, and J. Yoshinobu Surf. Sci. 663, 1-10 (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, and Y. Morikawa J. Phys. Chem. B 121, 164-173 (2017).
The adsorption of CO2 on graphene: A combined TPD, XPS, and 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, and I. Matsuda J. Phys. Chem. C 121, 2807-2814 (2017).
Review paper
Density functional theory study of catalytic reactions: application of the van der Waals density functional method
Y. Hamamoto, K. Inagaki, H. Kizaki, Y. Morikawa, and I. Hamada
Solid State Physics 52, 53 (627) (2017) (in Japanese).
Presentation
International
Effect of Hydrogen Bond in Nitric Oxide Dissociation on the Cu(110) Surface: A First Principles Theoretical Study
Pham Ngoc Thanh, Masahiro Sugiyama, Fahdzi Muttaqien, Septia Eka Marsha Putra, Kouji Inagaki, Do Ngoc Son, Yuji Hamamoto, and Yoshitada Morikawa
Interdisciplinary Symposium for Up-and-coming Material Scientists -- Global Challenges to Attaining a Sustainable Future -- (ISUMS2017), 2017.6.8-9, Osaka University Hall, Osaka
A pH-responsive Absorbance of a Novel Tuthenium (II) Polypyridine Complex
Siew San Tan, Kouji Inagaki, Susumu Yanagisawa, Mohammad B. Kassim, Yoshitada Morikawa
Interdisciplinary Symposium for Up-and-coming Material Scientists -- Global Challenges to Attaining a Sustainable Future -- (ISUMS2017), 2017.6.8-9, Osaka University Hall, Osaka
Formic Acid Decomposition on the Cu(111) Surface: Single Molecule and Polymeric Structure Study
Septia Eka Marsha Putra, Fahdzi Muttaqien, Shiro Torii, Yuji Hamamoto, Kouji Inagaki, and Yoshitada Morikawa
Interdisciplinary Symposium for Up-and-coming Material Scientists -- Global Challenges to Attaining a Sustainable Future -- (ISUMS2017), 2017.6.8-9, Osaka University Hall, Osaka
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, and Yoshitada Morikawa
Symposium on Surface Science & Nanotechnology -25th Anniversary of SSSJ Kansai- (SSSN-Kansai), 2017.1.24-25, Kyoto, Japan
Image potential states of lead phthalocyanine on graphene from first principles
Hiroyuki Sawada, Sasfan Arman Wella, Yuji Hamamoto, Kouji Inagaki, and Yoshitada Morikawa
Symposium on Surface Science & Nanotechnology -25th Anniversary of SSSJ Kansai- (SSSN-Kansai), 2017.1.24-25, Kyoto, Japan
Benzene adsorption on Si(100) revisited: van der Waals density functional study
Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki, and Yoshitada Morikawa
Symposium on Surface Science & Nanotechnology -25th Anniversary of SSSJ Kansai- (SSSN-Kansai), 2017.1.24-25, Kyoto, Japan
Energy Transfer Dynamics of Desorbed CO2 in Formate Decomposition on Cu(111)
Fahdzi Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada, and Y. Morikawa
日本物理学会第７２回年次大会, 2017.03.20, 大阪大学
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, and Y. Kubozono Scientific Report 6, 36258-1-10 (2016)
Self-consistent van der Waals density functional study of benzene adsorption on Si(100)
Y. Hamamoto, I. Hamada, K. Inagaki, and Y. Morikawa Phys. Rev. B 93, 245440-1-9 (2016)
Theoretical Study on Electronic Structure of Bathocuproine: Renormalization of the Band Gap in the Crystalline State and the Large Exciton Binding Energy
S. Yanagisawa, S. Hatada, and Y. Morikawa J. Chin. Chem. Soc. 63, 8684-8692 (2016)
Density Functional Theory Investigationsj of Ferrocene-Terminated Self-Assembled Monolayers: Electronic State Changes Induced by Electric Dipole Field of Coadsorbed Species
Y. Yokota, S. Akiyama, Y. Kaneda, A. Imanishi, K. Inagaki, Y. Morikawa, and K. Fukui J. Phys. Chem. C 120, 8684-8692 (2016)
Mechanism for enhanced single-crystal GaN growth in the C-assisted Na-flux method
T. Kawamura, H. Imabayashi, M. Maruyama, M. Imade, M. Yoshimura, Y. Mori, and Y. Morikawa Appl. Phys. Express 9, 015601-1-4 (2016)
Presentation
International
First-principles Simulations on Chemical Reactions at Surfaces and Interfaces Related to Energy and Environmental Problems
Yoshitada Morikawa
1st International Conference on Physical Instrumentation and Advanced Materials, 2016.10.27, Surabaya, Indonesia
First-principles Investigations on Atomic Processes at Surfaces and Interfaces Related to Energy and Environmental Problems
Yoshitada Morikawa
Symporium Nanotechnology 2016, 2016.10.28-2016.10.29, Grand Inna Kuta, Bali, Indonesia
First principles study of CO adsorption on Pt clusters deposited on defective Graphene
Yuji Hamamoto, Sasfan Arman Wella, Kouji Inagaki and Yoshitada Morikawa
32nd European Conference on Surface Science (ECOSS-32), 2016.8.28-9.02, Grenoble, France
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 and Yoshitada Morikawa
32nd European Conference on Surface Science (ECOSS-32), 2016.8.28-9.02, Grenoble, France
Formic Acid Decomposition on the Cu(111) Surface: van der Waals Density Functional Study
Fahdzi Muttaqien, Yuji Hamamoto, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa
32nd European Conference on Surface Science (ECOSS-32), 2016.8.28-9.02, Grenoble, France
First-principles Simulations of Catalytic Reactions in Crystal Growth and Etching Processes at Semiconductor Interfaces
Y. Morikawa
12th International Conference of Computational Methods in Sciencesand Engineering (ICCMSE 2016）, 2016.3.17-20, Athens,Greece
Role of Subsurface Hydrogen in Formate Hydrogenation on Flat and Stepped Cu Surfaces
Fahdzi Muttaqien, Yuji Hamamoto, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa
日本物理学会第71回年次大会, 2016.3.19-22, 東北学院大学
Study of Naphthalene Adsorption on Graphene: van der Waals Density Functional Theory
Sasfan Arman Wella, Nana Kawaguchi, Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, Ikutaro Hamada, and Yoshida Morikawa
日本物理学会第71回年次大会, 2016.3.19-22, 東北学院大学
Electronic structure of the 4 x 4 silicene monolayer on semi-infinite Ag(111)
H. Ishida, Y. Hamamoto, Y. Morikawa, E. Minamitani, R. Arafune, and N. Takagi New J. Phys. 17, 015013-1-8 (2015)
First-principles investigation of the GaN growth process in carbon-added Na-flux method
T. Kawamura, H. Imabayashi, M. Maruyama, M. Imade, M. Yoshimura, Y. Mori, and Y. Morikawa Phys. Status Solidi B 252, 1084-1088 (2015)
Study on the mechanism of platinum-assisted hydrofluoric acid etching of SiC using density functional theory calculations
P.V. Bui, A. Isohashi, H. Kizaki, Y. Sano, K. Yamauchi, Y. Morikawa, and K. Inagaki Appl. Phys. Lett. 107, 201601-1-4 (2015)
Presentation
International
Self-consistent van der Waals functionals study of molecular adsorption puzzles on metal and semiconductor surfaces
Yuji Hamamoto, Fahdzi Muttaqien, Ikutaro Hamada, Kouji Inagaki, and Yoshitada Morikawa
IWMA2015, 2015.8.3-6, hokkaido, Japan
Self-consistent van der Waals density functionals applied to benzene on Si(100)
Yuji Hamamoto, Ikutaro Hamada, Kouji Inagaki and Yoshitada Morikawa
Psi-k 2015, Conference 2015.9.6-10, San Sebastian, SPAIN
First-principles simulations of interface reactions
Y. Morikawa
The 6th Asian Physics Symposium, 2015.8.19-20, Bandung, Indonesia
Mechanistic Insight into CO2 Dissociation on Copper Surfaces
Fahdzi Muttaqien, Yuji Hamamoto, Hidetoshi Kizaki, Kouji Inagaki, Yoshitada Morikawa
European Conference on Surface Science (ECOSS) 31, 2015.8.31-9.4, Barcelona, SPAIN
Mechanism of Ligand-free Suzuki-Miyaura Cross Coupling in a Water Solven
T. Hirakawa, Y. Uramoto, T. Ikeda, S. Yanagisawa, K. Inagaki, and Y. Morikawa
16th International Conference on Density Functional Theory and its Applications, 2015.8.31-9.4, Debrecen, Hungary
Catalytic Reactions in Crystal Growth and Etching Processes at Semiconductor Surfaces: First-principles Molecular Dynamics Study
Y. Morikawa
First International Symposium of Institute for Catalysis --Global Collaboration in Catalysis Science toward Sustainable Society, 2015.10.13-15, Sapporo, Japan
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
BUNSENTAGUNG 2015 - 114 th General Assembly of the German Bunsen Society for Physical Chemistry, 2015.05.13-18
First-principles Study on Catalytic Reactions in Crystal Growth and Etching Processes at Semiconductor Surfaces
Y. Morikawa
Synposium & Workshop Nanotechnology 2015, 2015.11, Bandung, Indonesia
Search for a Self-Regenerating Perovskite Catalyst with Ab Initio Thermodynamics II: Cu-Doped Layered Perovskite with K2NiF4 Structure
S. Yanagisawa, A. Takeda, K. Inagaki, I. Hamada, and Y. Morikawa Catalysis Letters 144, 736-743 (2014)
Cooperative H2 Activation at Ag Cluster/θ-Al2O3(110) Dual Perimeter Sites:A Density Functional Theory Study
P. Hirunsit, K.-i. Shimizu, R. Fukuda, S. Namuangruk, Y. Morikawa, and M. Ehara J. Phys. Chem. C 118, 7996-8006 (2014)
Dissociative adsorption of CO2 on flat, stepped, and kinked Cu surfaces
F. Muttaqien, Y. Hamamoto, K. Inagaki, and Y. Morikawa J. Chem. Phys. 141, 034702-1-6 (2014)
Presentation
International
First-principles Investigation of Self-regenerating Mechanism of LaFe1-xPdxO3
Yoshitada Morikawa
The 17th SANKEN International Sympsium, 2014年1月, Osaka, Japan
First-principles Investigation of Self-regeneration Mechanism in Three-way Catalysts
Yoshitada Morikawa, Hidetoshi Kizaki, Susumu Yanagisawa, Ikutaro Hamada, Kouji Inagaki, and Z.-X. Tian
1st KANSAI Nanoscience and Nanotechnology International Sympsium, Osaka, Japan
First-Principles simulation based on real-space finite-defference method
Tomoya Ono
International Workshop on Atomically Controlled Fabrication Technology, 2014年2月, Osaka, Japan
Magnetism and transport property of carbon/boron nitride hetero-nanotubes
Nguyen Duy Huy
International Workshop on Atomically Controlled Fabrication Technology, 2014年2月, Osaka, Japan
First-principles calculation on transport properties of carbon nanotubes and fullerenes
Tomoya Ono
International Workshop of Computational Nano-Materials Design on Green Energy, 2014年6月, Osaka, Japan
Dissociative adsorption of CO2 on copper surfaces
Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, and Yoshitada Morikawa
International Workshop of Computational Nano-Materials Design on Green Energy P-11, Osaka, Japan
First-principles investigation on the self-regeneration mechanism of LaFe1-xPdxO3 perovskite catalyst
Takuya Nishitani, Zhi-xue Tian1, Hidetoshi Kizaki, Kouji Inagaki and Yoshitada Morikawa
International Workshop of Computational Nano-Materials Design on Green Energy P-12, Osaka, Japan
Analyzing mechanism of oxidative addition in Suzuki-Miyaura cross-coupling in aqueous condition
Teruo Hirakawa, Daisuke Mimura, Atsuya Takeda, Susumu Yanagisawa1, Takashi Ikeda2, Kouji Inagaki, and Yoshitada Morikawa
International Workshop of Computational Nano-Materials Design on Green Energy P-13, Osaka, Japan
Investigation on the optical properties of chiral organic molecular materials using first-principles calculations
Shinnosuke Hatada, Susumu Yanagisawa1, Yuji Kuwahara and Yoshitada Morikawa
International Workshop of Computational Nano-Materials Design on Green Energy P-14, Osaka, Japan
First-principles study on oxygen vacancy in HfO2/SiO2/Si interfaces
Yoshifumi Matsuoka, Takashi Kojima and Tomoya Ono
International Workshop of Computational Nano-Materials Design on Green Energy, 2014年6月, Osaka, Japan
OH adsorptions and water dissociation in water-bilayer on Pt(322) stepped surface: Ab-initio simulations
H. Kizaki, Kouji Inagaki, Ikutaro Hamada, Yoshitada Morikawa
8th International Conference on Environmental Catalysis, 2014年8月, Asheville, North Carolina in USA
First-principlesSimulations of an H2O Dissociation and Hydroxyl Adsorption in water-bilayer on Pt(322) surface
H. Kizaki, I. Hamada and Y. Morikawa
The 7th International Symposium on Surface Science (ISSS-7), 2014年11月, Matsue, Japan
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 and Y. Morikawa
The 7th International Symposium on Surface Science (ISSS-7), 2014年11月, Matsue, Japan
Dissociative Adsorption of CO2 on Copper Surfaces
F. Muttaqien, Y. Hamamoto, K. Inagaki and Y. Morikawa
The 7th International Symposium on Surface Science (ISSS-7), 2014年11月, Matsue, Japan
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 and K. Fukui
The 7th International Symposium on Surface Science (ISSS-7), 2014年11月, Matsue, Japan
Efficient treatment of the surface Green's function based on real-space finite-difference scheme
Shigeru Iwase and Tomoya Ono
The 17th Asian Workshop on First-Principles Electronic Structure Calculations MON-33, 2014.11
Effect of SiC Stacking on the Electronic Properties of the SiC/SiO2 Interface
Christopher Kirkham and Tomoya ono
The 17th Asian Workshop on First-Principles Electronic Structure Calculations TUE-20, 2014.11
First-principles Investigation of Self-regenerating Mechanism of LaFe1-xPdxO3
Yoshitada Morikawa, Hidetoshi Kizaki, Susumu Yanagisawa,Ikutaro Hamada, Kouji Inagaki, and Z.-X. Tian
Symposium & Workshop Nanotechnology & Biotechnology, Computational Material Design (CMD) & Bio-Informatika, 2014.11.12-14, Bandung, Indonesia
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 and Yoshitada Morikawa
The 1st International Symposium on Interactive Materials Science Cadet Program PP-12, Osaka, Japan
Dissociative Adsorption of CO2 on Copper Surfaces
Fahdzi Muttaqien, Yuji Hamamoto, Kouji Inagaki, and Yoshitada Morikawa
The 1st International Symposium on Interactive Materials Science Cadet Program, 2014.11.16-19, Osaka, Japan
Rashba Effect in Graphene Doped with Transition Metals
Huy Duy Naguyen, Tomoya Ono
日本物理学会第69回年次大会, 2014年3月, 東海大学
Dissociative Adsorption of CO2 on Flat Cu(111) and Stepped Cu(221) Surfaces
Fahdzi Muttaqien, Satoshi Makihara, Yuji Hamamoto, Kouji Inagaki, and Yoshitada Morikawa
日本物理学会第69回年次大会, 2014年3月, 東海大学
Search for a Self-Regenerating Perovskite Catalyst Using ab initio Thermodynamics Calculations
S. Yanagisawa, A. Uozumi, I. Hamada, and Y. Morikawa J. Phys. Chem. C 117, 1278-1286 (2013)
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 8, 232 (2013)
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, and Y. Morikawa Nanoscale Research Letters 8, 203 (2013)
Spinodal nano decomposition in perovskite three-way catalysts: First-principles calculations and Monte Carlo simulations
H. Kizaki and H. Katayama-Yoshida Chemical Physics Letters 579, 85-89 (2013)
HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation
S. Yanagisawa, Y. Morikawa, and A. Schindlmayr Phys. Rev. B 88, 115438 (2013)
Spin-resolved chiral condensate as a spin-unpolarized ν = 0 quantum Hall state in graphene
Y. Hamamoto, T. Kawarabayashi, H. Aoki and Y. Hatsugai Phys. Rev. B 88, 195141 (2013)
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, and S. Yanagida J. Phys. Chem. A 117, 11246-11253 (2013)
Scattering potentials of defects on Ge(001) surfaces
Tomoya Ono
16th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, 2013年1月, Trieste, Italy
First-Principles Study on Carbon Emission Process at 4H-SiC(0001) Surfaces and 4H-SiC(0001)/SiO2 Interfaces
Shoichiro Saito, Yoshitada Morikawa, and Tomoya Ono
16th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, 2013年1月, Trieste, Italy
First-principles study on electron transport property of nanoscale systems
Tomoya Ono
International Symposium of Computational Science 2013 Special Session [Spintronics: First-Principles Simulation & Measurement], 2013年2月, Kanazawa, Japan
First-principles study on scattering potentials of defects on Ge(001) surfaces
Tomoya Ono
APS March Meeting 2013, 2013年3月, Baltimore, USA
Electronic Structure Calculations of Organic Materials using GW,,,,
approximation and TDDFT
Yoshitada Morikawa and Susumu Yanagisawa
Electronic Structure and Processes at Molecular-Based Interfaces (ESPMI VII), 2013年5月
First-Principles Investigation of Chemical Reactions at Surfaces and Interfaces
Yoshitada Morikawa
International Workshop of Computational Nano-Materials Design on Green Energy, 2013年6月, Awaji-city, Japan
First-Principles study on scattering properties of nanostructures
Tomoya Ono
International Workshop of Computational Nano-Materials Design on Green Energy, 2013年6月, Awaji-city, Japan
First-principles Investigation of Chemical Reactions at Surfaces and Interfaces
Yoshitada Morikawa
Hayashi Conference : Next decades of Surface Science, 2013年7月, Shonan, Japan
Self-interaction corrected density functional approach
T. Nishitani, H. Kizaki, and Y. Morikawa
SLAC/Stanford Summer School 2013, 2013年8月, Stanford university, California, USA
First-Principles Electronic-Structure Calculation of Electron-Beam Irradiated Fullerene Thin Film
Yoshifumi Matsuoka and Tomoya Ono
SLAC/Stanford Summer School 2013: Heterogenous Catalysis for Energy Transformations, 2013年8月, California, USA.
First-principles Study on the Self-regenerating Mechanism of LaFe1-xPdxO3 Catalyst
Yoshitada Morikawa, Z.-x. Tian, Hidetoshi Kizaki, Kouji Inagaki Susumu Yanagisawa and Ikutaro Hamada
2013 JSAP-MRS Joint Symposia , Kyoto,Japan
First-principles simulations of chemical reactions at interfaces
Yoshitada Morikawa, Z.-X. Tian, Hidetoshi Kizaki, Kouji Inagaki, Susumu Yanagisawa, and Ikutaro Hamada
5th JCS International Symposium on Theoretical Chemistry , Nara, Japan
Adsorption states of NO molecule on stepped and kinked Pt(111) surfaces studied by DFT simulation
S. Makihara, Daisuke Mimura, Kouji Inagaki, Yoshitada Morikawa
5th JCS International Symposium on Theoretical Chemistry, 2013年12月, Nara, Japan
First-principles Calculation of Suzuki-Miyaura Cross Coupling Reaction by Palladium Catalyst
D. Mimura, Atuya Takeda, Susumu Yanagisawa, Kouji Inagaki,,,,
Yoshitada Morikawa and Takashi Ikeda
5th JCS International Symposium on Theoretical Chemistry PIIb-13, Nara, Japan
DFT-GGA study of NO adsorption on the LaO (001) surface of LaFeO3
Hidetoshi Kizaki and Koichi Kusakabe Surface Science 606, 337 (2012)
Electron-electron correlation energy calculations by superposition of nonorthogonal Slater determinants
Akira Sasaki, Kikuji Hirose and Hidekazu Goto Curr. Appl. Phys. 12, S96-S99 (2012)
First-principles Analysis of Dissociative Absorption of HF Molecule at SiC Surface Step Edge
Kouji Inagaki, Bui Van Pho, Kazuto Yamauchi and Yoshitada Morikawa Materials Science Forum 717-720, 581-584 (2012)
Essentially exact groundstate calculations by superpositions of nonorthogonal Slater determinants
Hidekazu Goto, Masashi Kojo, Akira Sasaki and Kikuji Hirose Nanoscale Research Letters 8, 200 (2013)
Chemisorption-induced gap states at organic-metal interfaces: benzenethiol and benzeneselenol on metal surfaces
M. Aoki, T. Kamada, K. Sasaki, S. Masuda, and Y. Morikawa Phys. Chem. Chem. Phys. 14, 4101-4108 (2012)
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
I. Hamada and Y. Morikawa Phys. Rev. B 85, 237401 (2012)
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, and I. Yagi AIP Advances 2, 32182 (2012)
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, and S. Masuda Phys. Chem. Chem. Phys. 14, 15412-15420 (2012)
First-principles theoretical study of organic/metal interfaces: Vacuum level shifts and interface dipoles
Y. Morikawa, K. Toyoda, I. Hamada, S. Yanagisawa, and K.-H. Lee Curr. Appl. Phys. 12, S2-S9 (2012)
Adsorption of hydrogen fluoride on SiC surfaces: A density functional theory study
Pho Van Bui, K. Inagaki, Y. Sano, K. Yamauchi, and Y. Morikawa Curr. Appl. Phys. 12, S42-S46 (2012)
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, and Y. Morikawa Curr. Appl. Phys. 12, S105-S109 (2012)
First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme
Tomoya Ono, Yoshiyuki Egami, and Kikuji Hirose Phys. Rev. B 86, 195406 1-13 (2012)
Improvement of Removal Rate in Abrasive-Free Planarization of 4H-SiC Substrates Using Catalytic Platinum and Hydrofluoric Acid
T. Okamoto, Y. Sano, K. Tachibana, BV Pho, K. Arima, K. Inagaki, K. Yagi, J. Murata, S. Sadakuni, H. Asano, A. Isohashi, K. Yamauchi Jpn. J. Appl. Phys. 51, 46501 (2012)
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 Key Engineering Materials 523-524, 173-177 (2012)
Presentation
International
Fully spin-dependent transport property of graphene nanoflake
Tomoya Ono
International Conference on Nanoscience + Technology (ICN+T2012), 2012年7月, Paris, France
Stability of 6-fold GeO2 Structure on Ge(001) Surface: A First-Principles Study
Shoichiro Saito and Tomoya Ono
International Conference on Nanoscience + Technology (ICN+T2012), 2012年7月, Paris, France
First-Principles Study of Spin-Polarized Current in Heterostructured C/BN Nanotubes
Huy Duy Nguyen and Tomoya Ono
International Conference on Nanoscience + Technology (ICN+T2012), 2012年7月, Paris, France
First-principles study on transport properties of carbon based nano-systems
Tomoya Ono
Material Simulation in Petaflops, 2012年7月, Kashiwa, Japan
Study on Reactive Species in Catalyst-Referred Etching of 4H-SiC using Platinum and Hydrofluoric Acid
Ai Isohashi, Yasuhisa Sano, Takeshi Okamoto, Kazuma Tachibana, Kenta Arima, Koji Inagaki, Keita Yagi, Shun Sadakuni, Yoshitada Morikawa and Kazuto Yamauchi
The 9th European Conference on Silicon Carbide and Related Materials (ECSCRM2012), 2012年9月, Saint-Petersburg, Russia
First-principles transport calculation method using real-space finite-difference NEGF scheme
Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
Efficient Relaxation of Magnetic Moments in Noncollinear DFT Calculations
Marcus Heide and Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
First-principles study on effects of interfacial oxidation in HfO2/SiO2/Si interfaces
Takashi Kojima and Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
Spin dependent transport in boron carbide nitride nanotube
Nguyen Duy Huy and Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
First-principles study on C removal from 4H-SiC(0001) surfaces and 4H-SiC(0001)/SiO2 interfaces
Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, and Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
First-principles study on C removal from 4H-SiC(0001) surfaces and 4H-SiC(0001)/SiO2 interfaces
Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, and Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
First-principles study and classical molecular dynamics on disorder of 4H-SiC(0001)/SiO2 interfaces
Shinsuke Sato, Shoichiro Saito, and Tomoya Ono
International Symposium on Computics: Quantum Simulation and Design (ISC-QSD), 2012年10月, Osaka, Japan
Transport properties of boron carbide nitride hetero-nanotubes
Nguyen Duy Huy and Tomoya Ono
Conference on Computational Physics 2012, 2012年10月, Kobe, Japan
Effcient relaxation of magnetic moments in noncollinear DFT calculations
Marcus Heide and Tomoya Ono
Conference on Computational Physics 2012, 2012年10月, Kobe, Japan
First-Principles Study on Oxidation Process of SiC(0001) Surfaces and SiC(0001)/SiO2 Interfaces
Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, and Tomoya Ono
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
Spin Dependent Transport in C/BN Hetero-nanotubes
Nguyen Duy Huy and Tomoya Ono
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
First-Principles Simulations of Catalyst Assisted Wet-etching Processes at Semiconductor Surfaces
K. Inagaki, M. Oue, B.V. Pho, D. Hirose, K. Yamauchi, and Y. Morikawa
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
First-Principles Analysis of CARE Process of GaN -Initial Stage of Etching Process-
M. Oue, K. Inagaki, K. Yamauchi, and Y. Morikawa
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
First-Principles Analysis of CARE Process of SiC
D. Hirose, K. Inagaki, and Y. Morikawa
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
First-Principles Study of Platinum Catalyst-Assisted Hydrogen Fluoride Adsorption on SiC Surfaces
B.V. Pho, K. Inagaki, Y. Sano, K. Yamauchi, and Y. Morikawa
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
Dynamics of NO Molecular Adsorption at Stepped and Kinked Sites on the Pt(111) Surface
S. Makihara, D. Mimura, K. Inagaki, and Y. Morikawa
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
Density functional theory on the comparison of the Pd segregation behavior at LaO- and FeO2-terminated surfaces of LaFe(1-x)PdxO(3-y)
Z.X. Tian, K. Inagaki, and Y. Morikawa
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
First-Principles Study of Nitric Oxide Adsorption on the FeO2(001) Surface of LaFeO3
H. Kizaki
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
Fifth International Symposium on Atomically Controlled Fabrication Technology
D. Mimura, A. Takeda, S. Yanagisawa, K. Inagaki, Y. Morikawa, and T. Ikeda
Fifth International Symposium on Atomically Controlled Fabrication Technology, 2012年10月, Osaka, Japan
First-Principles Study on Scattering Potentials of Defects on Ge(001) Surfaces
Tomoya Ono
15th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-15), 2012年11月, Taipei, Taiwan
First-Principles Study on Carbon Removal Process at 4H-SiC(0001) Surface and 4H-SiC(0001)/SiO2 Interfaces
Shoichiro Saito, Shinsuke Sato, Yoshitada Morikawa, and Tomoya Ono
15th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-15), 2012年11月, Taipei, Taiwan
First-principles study on transport properties of nanostructures
Tomoya Ono
Core-to-core Groningen workshop 2012, 2012年11月, Groningen, The Netherlands
First-principles Study and Classical Molecular Dynamics on Disorder of 4H-SiC(0001)/SiO2 Interfaces
Shinsuke Sato, Shoichiro Saito, and Tomoya Ono
8th Handai Nanoscience and Nanotechnology International Symposium, 2012年12月, Osaka, Japan
Carbon Emission Process at 4H-SiC(0001) Surfaces and 4H-SiC(0001)/SiO2 Interfaces: A First-Principles Study
Shoichiro Saito, Yoshitada Morikawa, and Tomoya Ono
8th Handai Nanoscience and Nanotechnology International Symposium, 2012年12月, Osaka, Japan
First-principles Analysis of Etching Rate of Si by Hydrogen Radical
K. Inagaki, Y. Morikawa, and K. Yasutake
8th Handai Nanoscience and Nanotechnology International Symposium, 2012年12月, Osaka, Japan
First-principles Analysis of the Initial Stage of the Chemical Etching Process of GaN
Mari Oue, Kouji Inagaki, Kazuto Yamauchi, and Yoshitada Morikawa
8th Handai Nanoscience and Nanotechnology International Symposium, 2012年12月, Osaka, Japan
Adsorption states of NO molecular on stepped and kinked Pt(111) surfaces studied by DFT simulations
Satoshi Makihara, Daisuke Mimura, Kouji Inagaki, and Yoshitada Morikawa
8th Handai Nanoscience and Nanotechnology International Symposium, 2012年12月, Osaka, Japan
Density-functional theoretical study of fluorination effect on organic/metal interfaces
K. Toyoda, I. Hamada, S. Yanagisawa, and Y. Morikawa Organic Electronics 12, 295-299 (2011)
Non-Planar Dzyaloshinskii Spirals and Magnetic Domain Walls in Non-Centrosymmetric Systems with Orthorhombic Anisotropy
Marcus Heide, Gustav Bihlmayer, and Stefan Blügel J. Nanosci. Nanotechnol. 11, 3005-3015 (2011)
First-Principles Molecular-Dynamics Calculations on Chemical Reactions and Atomic Structures Induced by H Radical Impinging onto Si(001)2 x 1:H Surface
Kouji Inagaki, Ryota Kanai, Kikuji Hirose, and Kiyoshi Yasutake J. Nanosci. Nanotechnol. 11, 2952-2955 (2011)
Adsorption of Benzene on Noble Metal Surfaces Studied by Density Functional Theory with Van der Waals Correction
Kenji Toyoda, Ikutaro Hamada, Susumu Yanagisawa, and Yoshitada Morikawa J. Nanosci. Nanotechnol. 11, 2836-2843 (2011)
Strong gold atom strands formed by incorporation of carbon atoms
Yoshifumi Oshima, Yoshihiko Kurui, Huy Duy Nguyen, Tomoya Ono, and Kunio Takayanagi Phys. Rev. B 84, 35401 (2011)
Structural model for the GeO2/Ge interface: A first-principles study
Shoichiro Saito and Tomoya Ono Phys. Rev. B 84, 85319 (2011)
Mechanism of atomic-scale passivation and flattening of semiconductor surfaces by wet-chemical preparations
Kenta Arima, Katsuyoshi Endo, Kazuto Yamauchi, Kikuji Hirose, Tomoya Ono, and Yasuhisa Sano J. Phys.: Condens. Matter 23, 394202 (2011)
Real-space calculations for electron transport properties of nanostructures
Tomoya Ono, Shigeru Tsukamoto, Yoshiyuki Egami, and Yoshitaka Fujimoto J. Phys.: Condens. Matter 23, 394203 (2011)
An atomically controlled Si film formation process at low temperatures using atmospheric-pressure VHF plasma
K Yasutake, H Kakiuchi, H Ohmi, K Inagaki, Y Oshikane, and M Nakano J. Phys.: Condens. Matter 23, 394205 (2011)
Single-nanometer focusing of hard x-rays by Kirkpatrick-Baez mirrors
Kazuto Yamauchi, Hidekazu Mimura, Takashi Kimura, Hirokatsu Yumoto, Soichiro Handa, Satoshi Matsuyama, Kenta Arima, Yasuhisa Sano, Kazuya Yamamura, Koji Inagaki, Hiroki Nakamori, Jangwoo Kim, Kenji Tamasaku, Yoshinori Nishino, Makina Yabashi, and Tetsuya Ishikawa J. Phys.: Condens. Matter 23, 394206 (2011)
First-principles study on atomic configuration of electron-beam irradiated C60 film
Tomoya Ono and Shigeru Tsukamoto Phys. Rev. B 84, 165410 (2011)
Fully spin-dependent transport of triangular graphene flakes
Tomoya Ono, Tadashi Ota, and Yoshiyuki Egami Phys. Rev. B 84, 224424 (2011)
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, and Y. Morikawa J. Phys. Chem. C 115, 5767-5772 (2011)
A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces
I. Hamada and Y. Morikawa J. Chem. Phys. 134, 154701 (2011)
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, and Y. Morikawa Phys. Rev. B 83, 235412-1-5 (2011)
A Density-Functional Theory Study of Self-regenerating Catalyst LaFe1-xMxO3-y (M=Pd, Rh, and Pt)
I. Hamada, A. Uozumi, Y. Morikawa, A. Yanase, and H. Katayama-Yoshida J. Am. Chem. Soc. 133, 18506-18509 (2011)
Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method
Akira Sasaki, Masashi Kojo, Kikuji Hirose and Hidekazu Goto J. Phys.: Condens. Matter 23, 434001 (2011)
First-Principles Study on Electronic Structure of Dangling Bond at Ge/GeO2 Interfaces
Tomoya Ono and Shoichiro Saito Appl. Phys. Exp. 4, 21303 (2011)
First-Principles Study on Structural Properties of GeO2 and SiO2 under Compression and Expansion Pressure
Shoichiro Saito and Tomoya Ono Jpn. J. Appl. Phys. 50, 21503 (2011)
Presentation
International
Theoretical Study of Dipole Layer Formation at Metal-Organic Interfaces
Y. Morikawa, K. Toyoda, I. Hamada, and S. Yanagisawa
38th Conference on the Physics and Chemistry of Surfaces and Interfaces (PCSI-38), 2011年1月, San Diego, California, USA
First-principles Study on Fully Spin-polarized Current through Triangular Grapehene Flake
Tomoya Ono
14th International Density Functional Theory Conference - Applications in Physics, Chemistry, Biology, Pharmacy -, 2011年8月, Athens, Greece
First-Principles Study on Atomic-Scale Structure of Sixfold GeO2 on Ge(001) Surface
Shoichiro Saito and Tomoya Ono
14th International Density Functional Theory Conference - Applications in Physics, Chemistry, Biology, Pharmacy -, 2011年8月, Athens, Greece
First-Principles Molecular-Dynamics Analysis of Reaction Process Between SiC Surface and HF Molecule
Kouji Inagaki, Bui Van Pho, Kazuto Yamauchi and Yoshitada Morikawa
The 2011 International Conference on Silicon Carbide and Related Materials, 2011年9月, Cleveland, Ohio, USA
First-principles analysis on Si(001) etching by hydrogen radicals
K. Inagaki , K. Hirose, Y. Morikawa and K. Yasutake
4th Int. Symp. on Atomically Controlled Fabrication Technology , 2011年10月, Osaka, Japan
Spin-Polarized Electronic Current on C/BN Hetero-Nanotubes
Nguyen Duy Huy and Tomoya Ono
Fourth International Symposium on Atomically Controlled Fabrication Technology, 2011年11月, Osaka, Japan
First-principles study on transport property of peapods
Takashi Kojima and Tomoya Ono
Fourth International Symposium on Atomically Controlled Fabrication Technology, 2011年11月, Osaka, Japan
First-Principles Study on Interface Structure at GeO2/Ge Interfaces
Shoichiro Saito and Tomoya Ono
Fourth International Symposium on Atomically Controlled Fabrication Technology, 2011年11月, Osaka, Japan
Spin-polarized current through graphene nanoflake
Tomoya Ono
The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications, 2011年11月, Kagaonsen, Japan
First-principles study on spin-polarized electric current in C/BN hetero-nanotubes
Nguyen Duy Huy and Tomoya Ono
The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications, 2011年11月, Kagaonsen, Japan
Role of the can der Waals interaction at organic/metal interfaces: energetics, adsorption geometry, and energy level alignment
S. Yanagisawa, T. Saigo, and Y. Morikawa
The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications, 2011年11月, Kaga-onsen, Japan
Theoretical study of dipole layer formation at organic/metal interfaces
Y. Morikawa, K. Toyoda, I. Hamada, and S. Yanagisawa
The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications, 2011年11月, Kaga-onsen, Japan
Electron-Electron Correlation Energy Calculations by Superposition of Non-Orthogonal Slater Determinants
A. Sasaki, K. Hirose, and H. Goto
Fourth International Symposium on Atomically Controlled Fabrication Technology, 2011年11月, Osaka, Japan
Essentially Exact Groundstate Energy Calculations by Superposition of Non-Orthogonal Slater Determinants
Akira Sasaki, Kikuji Hirose and Hidekazu Goto
7th Handai Nanoscience and Nanotechnology International Symposium, 2011年11月, Osaka, Japan
Electron-electron correlation energy calculations by superposition of non-orthogonal slater determinants
Akira Sasaki, Kikuji Hirose, and Hidekazu Goto
The 6th Japan-Sweden Workshop on Advanced Spectroscopy of Organic Materials for Electronic Applications(ASOMEA-VI), 2011年11月, Ishikawa, Japan
First-Principles Study on Atomistic-Structure at GeO2/Ge(001) Interfaces
Shoichiro Saito and Tomoya Ono
International Symposium on Surface Science -Towards Nano-, Bio-, and Green Innovation, 2011年12月, Tokyo, Japan
First-principles study on transport properties of C/BN hetero-nanotubes
Nguyen Duy Huy and Tomoya Ono
International Symposium on Surface Science -Towards Nano-, Bio-, and Green Innovation, 2011年12月, Tokyo, Japan
Fully spin-polarized electron transport property of graphene nanoflake
Tomoya Ono
Workshop on Carbon Nanotube in Commemoration of The 20th Anniversary of its Discovery, 2011年12月, Tokyo, Japan
Symmetric hydrogen bond in a water-hydroxyl complex on Cu(110)
T. Kumagai, M. Kaizu, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, and Y. Morikawa Phys. Rev. B 81, 45402-1-5 (2010)
C60 adsorbed on platinum surface: An excellent mediator of metal wave function
M. Sogo, Y. Sakamoto, M. Aoki, S. Masuda, S. Yanagisawa, and Y. Morikawa J. Phys. Chem. C 114, 3504-3506 (2010)
Structures of Pt clusters on graphene by first-principles calculations
K. Okazaki-Maeda, Y. Morikawa, S. Tanaka, and M. Kohyama Surf. Sci. 604, 144-154 (2010)
Electronic structure of hydrogen-terminated silicon surfaces [H-Si(111)] studied by two-photon photoemission
T. Nakamura, K. Miyajima, N. Hirata, T. Matsumoto, Y. Morikawa, H. Tada, and A. Nakajima Appl. Phys. A 98, 735-743 (2010)
Interaction of water with a metal surface: Insight from the van der Waals density functional
I. Hamada, K.H. Lee, and Y. Morikawa Phys. Rev. B 81, 115452-1-6 (2010)
Density Functional Theoretical Study of Pentacene/Noble Metal Interfaces with van der Waals Corrections: Vacuum Level Shifts and Electronic Structures
K. Toyoda, I. Hamada, K.-H. Lee, S. Yanagisawa, and Y. Morikawa J. Chem. Phys 132, 134703-1-9 (2010)
State-selective dissociation of a single water molecule on an ultrathin MgO film
H.-J. Shin, J. Jung, K. Motobayashi, S. Yanagisawa, Y. Morikawa, Y. Kim, and M. Kawai Nature Materials 9, 442-447 (2010)
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. Blügel, and R. Wiesendanger Phys. Rev. Lett. 105, 47204-1-4 (2010)
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 154, 118-126 (2010)
Chemisorption-induced gap state at organic-metal interface: Benzenethiol on Pt(111)
S. Masuda, T. Kamada, K. Sasaki, M. Aoki, and Y. Morikawa Phys. Chem. Chem. Phys 12, 10914-10918 (2010)
Adsorption of n-butane on Cu(100), Cu(111), Au(111) and Pt(111): Van der Waals density-functional study
K. Lee, Y. Morikawa, and D. C. Langreth Phys. Rev. B 82, 155461-1-6 (2010)
Time-saving first-principles calculation method for electron transport between jellium electrodes
Yoshiyuki Egami, Kikuji Hirose, and Tomoya Ono Physical Review E 82, 56706 (2010)
Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals
Tomoya Ono, Marcus Heide, Nicolae Atodiresei, Paul Baumeister, Shigeru Tsukamoto, and Stefan Blügel Physical Review B 82, 205115 (2010)
Presentation
International
First-principles theoretical study of benzene/metal and pentacene/metal interfaces
Y. Morikawa, K. Toyoda, I. Hamada, and S. Yanagisawa
The 5th edition of the international workshop on “Electronic Structure and Processes at Molecular-Based Interfaces (ESPMI-V)”, 2010年1月, Chiba, Japan
Theoretical Study of Dipole Layer Formation at Metal-Organic Interfaces
Y. Morikawa, K. Toyoda, I. Hamada, and S. Yanagisawa
The WPI Advanced Institute for Materials Research (WPI-AIMR) Annual Workshop, 2010年3月, Sendai, Japan
Oxidation mechanism at Ge/GeO2 interfaces: An ab initio study
Shoichiro Saito, Takuji Hosoi, Heiji Watanabe, and Tomoya Ono
2010 MRS Spring Meeting, 2010年4月, Moscone West and San Francisco Marriott, US
First-principles Simulations of Nano-scale Processes at Surfaces and Interfaces
Yoshitada Morikawa
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
Theoretical Study of Dipoles Layer Formation at Metal-Organic Interface
Yoshitada Morikawa
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
First-principles Study on Transport Property of Nanostructures
Tomoya Ono
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
Significant role of the van der Waals interaction in a chemisorption state: Alq3 on metal surfaces
Susumu Yanagisawa, Ikutaro Hamada, Kyuho Lee and Yoshitada Morikawa
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
Theoretical Investigation of Phthalocyanine Dimers
Taiga Yasuda, Susumu Yanagisawa, Kazuhiro Manseki, Shozo Yanagida and Yoshitada Morikawa
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
First-Principles study of electron transfer from 4H-SiC(0001) to Pt
Shintaro Iseki, Kouji Inagaki, Kazuto Yamauchi and Yoshitada Morikawa
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
Electronic Structure of Quantum Dots: Direct Energy Minimization Approach
Akira Sasaki, Kikuji Hirose and Hidekazu Goto
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
Spin-Orbit Coupling and Noncollinear Magnetism in PAW Density-Functional Calculations
Marcus Heide and Tomoya Ono
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
First-Principles Study of Defect Properties at Ge/GeO2 Interfaces
Shoichiro Saito and Tomoya Ono
International Conference on Core Research and Engineering Science of Advanced Materials, 2010年5月, Osaka, Japan
Density functional simulations of hydrogen evolution reaction at the metal/water interface
Y. Morikawa
CECAM Workshop on Ab initio Electrochemistry, 2010年7月, Lausanne, Switzerland
Spin-orbit coupling and noncollinear Magnetism in PAW density-functional calculations
Marcus Heide and Tomoya Ono
Psi-k Conference 2010, 2010年9月, Henry Ford Building, Germany
Interaction of water with a metal surface: Importance of van der Waals forces
Ikutaro Hamada, Kyuho Lee, and Yoshitada Morikawa
Psi-k Conference 2010, 2010年9月, Henry Ford Building, Germany
First-principles investigation of defect properties at Ge/GeO2 interfaces
Shoichiro Saito and Tomoya Ono
Psi-k Conference 2010, 2010年9月, Henry Ford Building, Germany
First-principles analysis on leakage current through Si/SiO2 interface
Tomoya Ono
Psi-k Conference 2010, 2010年9月, Henry Ford Building, Germany
Large scale DFT in real-space
Paul Baumeister, Daniel Wortmann, Tomoya Ono, and Stefan Blügel
Psi-k Conference 2010, 2010年9月, Henry Ford Building, Germany
First-principles Analysis Silicon Etching by Hydrogen Radical-Diffusion of Absorbed Hydrogen Atom on Si(001) 2x1 Surface-
K. Inagaki K. Hirose Y. Morikawa and K. Yasutake
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Interaction between Dangling Bonds and Passivants at Ge/GeO2 Interfaces: A Theoretical Study
S. Saito and T. Ono
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Theoretical Investigation of Phthalocyanine Dimer
T. Yasuda S. Yanagisawa Y. Morikawa K. Manseki and S. Yanagida
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Atomic Geometries and Electronic Properties of Nanotube/metal Interfaces Studied by Density Functional Theory with Van Der Waals Correction
T. Saigo S. Yanagisawa and Y. Morikawa
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Electron-Electron Interactions in Few-Electron Quantum Dots: Direct Energy Minimization Approach
A. Sasaki K. Hirose and H. Goto
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
First-principles Study on Spin Polarization of Zigzag Border C/BN Nanotubes
N.D. Huy and T. Ono
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Ab Initio Simulation of Suzuki-Miyaura Cross Coupling with Pd-intelligent Catalyst
A. Takeda S. Yanagisawa T. Ikeda and Y. Morikawa
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
First-Principles Study of CO Oxidation on Carbon Alloy Catalysts
S. Iseki K. Inagaki and Y. Morikawa
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Spin-Orbit Coupling and Noncollinear Magnetism in PAW Density-Functional Calculations
M. Heide and T. Ono
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Role of Correlation Effects in Many-Electron System: Toward Overcoming Unreliability Problems of Density Functional Theory
M. Kojo and K. Hirose
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
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 and Y. Morikawa
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Role of Correlation Effects in Many-Electron System: Toward Overcoming Unreliability Problems of Density Functional Theory
M. Kojo and K. Hirose
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
Ab initio Study on Transport Properties of Nanostructures
T. Ono
Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
First-principles study on transport properties of grapheme flakes
T. Ono and T. Ota
ElecMol'10, Grenoble, 2010年12月, France
Total-energy minimization of few-body electron systems in the real-space finite-difference scheme
Hidekazu Goto and Kikuji Hirose J. Phys.: Condens. Matter 21, 064231 (2009)
First-principles study to obtain evidence of low interface defect density at Ge/GeO2 interfaces
Shoichiro Saito, Takuji Hosoi, Heiji Watanabe, and Tomoya Ono Applied Physics Letters 95, 011908 1-3 (2009)
Electron emission spectra of thermal collisions of He metastable atoms with Au(111) and Pt(111) surfaces: Evidence for Penning ionization
S. Masuda, K. Sasaki, M. Sogo, M. Aoki, and Y. Morikawa Phys. Rev. A 80, 040901-1-4 (2009)
First-principles path-integral renormalization-group method for Coulombic many-body systems
Masashi Kojo and Kikuji Hirose Phys. Rev. A 80, 42515 (2009)
Green’s function method for elimination of the spurious multipole interaction in the surface/interface slab model
I. Hamada, M. Otani, O. Sugino, and Y. Morikawa Phys. Rev. B 80, 165411-1-7 (2009)
Tunneling dynamics of a hydroxyl group adsorbed on Cu(110)
T. Kumagai, M. Kaizu, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, Y. Morikawa Phys. Rev. B 79, 035423-1-6 (2009)
Termination dependence of surface stacking at 4H-SiC(0001)-1x1: Density functional theory calculations
H. Hara, Y. Morikawa, Y. Sano, and K. Yamauchi Phys. Rev. B 79, 153306-1-4 (2009)
First- Principles Study of the Pentacene/Cu(111) Interface: Adsorption States and Vacuum Level Shifts
K. Toyoda, Y. Nakano, I. Hamada, K.H. Lee, S. Yanagisawa, and Y. Morikawa J. Electron Spectrosc. Relat. Phenom. 174, 78-84 (2009)
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, and Y. Morikawa Surf. Sci. 603, 2912-2922 (2009)
Presentation
International
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, 2008年12月, Boston, MA
Density-functional theory study of hydrogen at the water/Pt(111) interface
I.Hamada, Y.Morikawa
The 12th SANKEN International Symposium, 2009年1月, Osaka, Japan
Theoretical investigation of the electronic structure of the Alq3/metal interfaces
S.Yanagisawa, K.Lee, Y.Morikawa
The 12th SANKEN International Symposium, 2009年1月, Osaka, Japan
First-principles Calculation for leakage Current through Si/SiO2 Interface
Tomoya Ono
XIV INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS, 2009年1月, Trieste, Italy
Path-Integral Renormalization Group Method for Multicomponent Coulombic Systems
Msashi Kojo and Kikuji Hirose
XIV INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS, 2009年1月, Trieste, Italy
Electronic and structural properties of germanium dioxide
Shoichiro Saito, Kikuji Hirose and Tomoya Ono
XIV INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE: TOTAL ENERGY AND FORCE METHODS, 2009年1月, Trieste, Italy
First-Principles Molecular-Dynamics Analysis of Sueface Reaction in Low-Temperature Si Thin Film Growth —Adsorption of Reactive Precursors onto H-Terminated Si Surface—
K. Inagaki, R. Kanai, K. Hirose, and K. Yasutake
First International Symposium on Atomically Controlled Fabrication Technology - Surface and Thin Film Processing -, 2009年2月, Osaka, Japan
Path-Integral Renormalization Group Method for Accurate First-Principles Calculations of Coulombic Many-Body Systems
M. Kojo and K. Hirose
First International Symposium on Atomically Controlled Fabrication Technology - Surface and Thin Film Processing -, 2009年2月, Osaka, Japan
Total-Energy Minimization of Few-Body Electron Systems in the Real-Space Finite-Difference Scheme
T. Yamashiki, K. Hirose and H. Goto
First International Symposium on Atomically Controlled Fabrication Technology - Surface and Thin Film Processing -, 2009年2月, Osaka, Japan
First-principles molecular dynamics simulations of chemical reactions at electrode surfaces
Y. Morikawa
Supercomputing in Solid State Physics 2009, 2009年2月, ISSP, Tokyo
Theoretical investigation of the electronic structure of the Alq3/metal interfaces
S. Yanagisawa, K.Lee, Y.Morikawa
The International Symposium "Simulations and Dynamics for Nanoscale and Biological Systems"March4-6,2009 Univ. of Tokyo, Japan, 2009年月, Tokyo, Japan
Theoretical Study of Interfacial Dipoles at Metal/Organic Interfaces
Y. Morikawa
ISSP workshop on physics and new phenomena of pi-electronic interfaces, 2009年8月, ISSP, Kashiwa
Direct Energy Minimization of Few-Body Electron Systems in the Real-Space Finite-Difference Scheme
Hidekazu Goto and Kikuji Hirose
5th Handai Nanoscience and Nanotechnology International Symposium ,,
Nano-Advanced Materials Design — From Nano-Structure to Nano-Functionality —, P2-23, 2009年9月
Theoretical study of interfacial dipoles at metal/organic interfaces
Y. Morikawa
The Workshop on Advanced Spectroscopy Organic Materials for Electronic Applications [ASOMEA]-V, 2009年9月, Krusenberg Herrgard,Sweden
Spin-orbit coupling in density functional theory in a real space PAW framework
Marcus Heide and Tomoya Ono
The 12th Asian Workshop On First-Principles Electronic Structure Calculations, 2009年10月, Beijing, China
Leakage current through Si/SiO2 interface
Tomoya Ono
The 12th Asian Workshop On First-Principles Electronic Structure Calculations, 2009年10月, Beijing, China
First-Principles Calculation of Oxidation Mechanism at Ge/GeO2 Interfaces
Shouichiro Saito, Takuji Hosoi, Heiji Watanabe, and Tomoya Ono
The 12th Asian Workshop On First-Principles Electronic Structure Calculations, 2009年10月, Beijing, China
First-principles molecular-dynamics analysis on hydrogen coverage in chemical vapor deposition of silicon thin film,,,,
K.Inagaki, R.Kanai, K. Hirose and K. Yasutake
The 12th Asian Workshop On First-Principles Electronic Structure Calculations, 2009年10月, Beijing, China
First-principles molecular-dynamics analysis on hydrogen coverage in chemical vapor deposition of silicon thin film
Kouji Inagaki
The 12th Asian Workshop on First-Principles Electronic Structure Calculations, 2009年10月, Beijing, China
Electronic structure of quantum dots: Direct energy minimization in the real-space finite-difference scheme
H. Goto and K. Hirose
Second International Symposium on Atomically Controlled Fabrication Technology, 2009年11月, Osaka, Japan
Electron transport through nanostructures in magnetic, fields: A practical scheme in the real-space finite-difference Formalism
S. Sahara, K. Hirose and H. Goto
Second International Symposium on Atomically Controlled Fabrication Technology, 2009年11月, Osaka, Japan
First-Principles Study on Oxidation Mechanism at Ge/GeO2 Interface
S. Saito, T. Hosoi, H. Watanabe and T. Ono
Second International Symposium on Atomically Controlled Fabrication Technology, 2009年11月, Osaka, Japan
First-principles molecular-dynamics simulation of reaction in CVD Si epitaxial thin film growth process - hydrogen ,,,,
coverage dependence on incident radical temperature -
K. Inagaki, R. Kasai, K. Hirose and K. Yasutake
Second International Symposium on Atomically Controlled Fabrication Technology, 2009年11月, Osaka, Japan
Nonadiabatic first-principles calculations coupled with correlation effects
M. Kojo and K. Hirose
Second International Symposium on Atomically Controlled Fabrication Technology, 2009年11月, Osaka, Japan
First-principles study of magnetic ordering of an Al infinite single-row atomic wire
T.Ota, K.Hirose, T.Ono
Second InternationalSymposium on Atomically Controlled Fabrication Technology, 2009年11月, Osaka, Japan
Theoretical study of vacuum level shift at the C6H6/Al(111) interface
Y. Nakano, S. Yanagisawa, I. Hamada, and Y. Morikawa Surf. Interface Anal 40, 1059-1062 (2008)
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 Phys. Rev. Lett 100, 136104-1-4 (2008)
Direct Observation of Hydrogen-Bond Exchange within a Single Water Dimer
T. Kumagai, M. Kaizu, S. Hatta, H. Okuyama, T. Aruga, I. Hamada, Y. Morikawa Phys. Rev. Lett. 100, 166101-1-4 (2008)
Structure of the water-platinum interface -- a first principles simulation under bias potential
M. Otani, I. Hamada, O. Sugino, Y. Morikawa Phys. Chem. Chem. Phys 10, 3609-3612 (2008)
First-principles theoretical study of Alq3/Al interfaces: Origin of the interfacial dipole
S. Yanagisawa, K.H. Lee, and Y. Morikawa J. Chem. Phys. 128, 244704-1-13 (2008)
Density-functional analysis of hydrogen on Pt(111): electric field, solvent and coverage effects
I. Hamada, Y. Morikawa J. Phys. Chem. C 112, 10889-10898 (2008)
The local electronic properties and formation process of titanium silicide nanostructures on Si(001)-(2x1)
M. Tonomaru, T. Iida, K. Sato, S. Ohno, K. Shudo, Y. Morikawa, J. Phys.: Condens. Matter 20, 485006-1-7 (2008)
Water Monomer and Dimer on Cu(110) Studied Using a Scanning Tunneling Microscope
T. Kumagai, M. Kaizu, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, Y. Morikawa e-J. Surf. Sci. Nanotech 6, 296-300 (2008)
Theoretical study of interfacial dipoles at metal/organic interfaces
Y.Morikawa
CREST Symposium on theories and Simulations for Charge Migration and Chemical Reactions at Nano- Scale Interfaces , 2008年1月, Tsukuba, Japan
First-principles study of hydrogen on Pt(111) in an electrochemical condition
I.Hamada, Y.Morikawa
CREST Symposium on theories and Simulations for Charge Migration and Chemical Reactions at Nano- Scale Interfaces , 2008年1月, Tsukuba, Japan
Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces
Y.Morikawa, A.Nagoya, H.Jippou, and I.Hamada
11th Sanken International Symposium, 6th Nanotgechnology Center International Symposium, 1st MSTEC International Symposium, 2008年2月, Awaji, Japan
First-principles study of hydrogen on Pt(111) in an electrochemical condition
I.Hamada, Y.Morikawa
11th Sanken International Symposium, 6th Nanotgechnology Center International Symposium, 1st MSTEC International Symposium, 2008年2月, Awaji, Japan
First-principles Theoretical study of Alq on Al and Mg Surfaces
S.Yanagisawa, K.Lee, and Y.Morikawa,
11th Sanken International Symposium, 6th Nanotgechnology Center International Symposium, 1st MSTEC International Symposium, 2008年2月, Awaji, Japan
First-principles Simulations of Metal/organic Interfaces: Importance of Weak Interaction
Y. Morikawa
2008 MRS Spring Meeting, 2008年3月, SanFrancisco, U.S.A.
Conductance oscillation of 5d metal atomic nanowires
Tomoya Ono
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
A Numerical Calculation Method for Electronic Structures of Few-Body Electronic Systems
T. Yamashiki, S. Saito, K. Hirose and H. Goto
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
Towards an efficient treatment of many-body terms in the transcorrelated method
M. Kojo and K. Hirose
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
First-Principles Study on Electron-Conduction Properties of Fullerene Polymer Sheet
H. Kitajima,Y. Egami, K. Hirose and T. Ono
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
A Study on Electron Transport Properties of Nanostructures Using the Impulse-Response Method
T. Suzuki, K. Hirose, S. Aiba and H. Goto
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
First-Principles Study on Magnetic Ordering of Single-Row Al Wires using PAW Method
T. Ota, T. Ono and K. Hirose
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
First-principles electron-transport property calculation for nanostructures suspended between semi-infinite electrodes
Yoshiyuki Egami, Tomoya Ono and Kikuji Hirose
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
The development of TDDFT Self-Consistent calculation program based on Real-Space Finite-Difference Method
K. Koyama, K. Inagaki, K. Hirose and H. Goto
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
Density functional theoretical study of hydrogen on Pt(111) in an ekectochemical environment
I. Hamada, Y. Morikawa
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
First-principles theoretical study of Alq3 on Al and Mg surfaces
S. Yanagisawa, K. Lee, and Y. Morikawa
International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
Density functional theoretical study of hydrogen on Pt(111) in an electrochemical environment
I. Hamada, Y. Morikawa
The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience, 2008年6月, Tokyo, Japan
Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces
Y. Morikawa, H. Jippou, A. Nagoya, I. Hamada
The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience, 2008年6月, Tokyo, Japan
First-principles theoretical study of Alq 3/Al interfaces: Origin of the interfacial dipole
S. Yanagisawa, K. Lee, Y. Morikawa
The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience, 2008年6月, Tokyo, Japan
Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces
Y.Morikawa,H.Jippou,A.Nagoya,I.Hamada
The 4th edition of the international workshop on "Electronic Structure and Processes at Molecular-Based Interfaces" (ESPMI IV), 2008年6月, Princeton University, USA
Electron-Transport Simulations of Finite-Biased Jellium Nanowires by the Impulse-Response Method
T. Suzuki, S. Aiba, K. Hirose and H. Goto
4th Handai Nanoscience and Nanotechnology International Symposium, 2008年9月, Osaka, Japan
First-principles electron-transport calculation for fullerene polymers
H. Kitajima, K. Hirose and T. Ono
4th Handai Nanoscience and Nanotechnology International Symposium, 2008年9月, Osaka, Japan
First-principles study on electronic structure of germanium dioxide
S. Saito, K.Hirose and T. Ono
4th Handai Nanoscience and Nanotechnology International Symposium, 2008年9月, Osaka, Japan
First-Principles Path-Integral Renormalization Group Method for Multicomponent Systems
M. Kojo and K. Hirose
4th Handai Nanoscience and Nanotechnology International Symposium, 2008年9月, Osaka, Japan
First-principles study on electron transport properties of molecules
Tomoya Ono
4th Handai Nanoscience and Nanotechnology International Symposium, 2008年9月, Osaka, Japan
First-principles molecular dynamics simulation of H adsorption at the water/Pt(111) interface
Y.Morikawa, I.Hamada, T.Ikeshoji, Y.Okamoto, M.Otani, and O.Sugino,
59th Annual Meeting of the International Society of Electrochemistry, 2008年9月, School of Engineering, Spain
Density-functional theoretical study of hydrogen on Pt(111) in an electrochemical environment
I. Hamada, Y. Morikawa
59th Annual Meeting of the International Society of Electrochemistry, 2008年9月, School of Engineering, Spain
Time evolving Self-Consistent calculation based on Real-Space Finite-Difference Method
Kensuke Koyama, Kouji Inagaki, Kikuji Hirose, and Hidekazu Goto
The 11th Asian Workshop On First-Principles Electronic Structure Calculations, 2008年11月, Kaohsiung, Taiwan
Total-energy minimization of few-body electron systems in the real-space finite-difference scheme
Toru Yamashiki, Kikuji Hirose, and Hidekazu Goto
The 11th Asian Workshop On First-Principles Electronic Structure Calculations, 2008年11月, Kaohsiung, Taiwan
Ab Initio Treatment of Multicomponent Systems within Path-Integral Renormalization Group Method
Masashi Kojo and Kikuji Hirose
The 11th Asian Workshop On First-Principles Electronic Structure Calculations, 2008年11月, Kaohsiung, Taiwan
First-Principles Study on Magnetic Ordering of Al Infinite Single-row Atomic Wire
Tadashi Ota, Kikuji Hirose, and Tommoya Ono
The 11th Asian Workshop On First-Principles Electronic Structure Calculations, 2008年11月, Kaohsiung, Taiwan
Oscillatory Behavior of Conductance of 5d Metal Nanowires
Tomoya Ono
The 11th Asian Workshop On First-Principles Electronic Structure Calculations, 2008年11月, Kaohsiung, Taiwan
Ab Initio Calculation of Atomic and Structures of Germanium Dioxide
Shoichiro Saito, Kikuji Hirose and Tomoya Ono
The 11th Asian Workshop On First-Principles Electronic Structure Calculations, 2008年11月, Kaohsiung, Taiwan
Path-Integral Renormalization Group Method for an Accurate First-Principles Calculation
Masashi Kojo
GCOE International Workshop Quantum Simulations for Atomically Controlled Fabrication Technology, 2008年11月, Osaka, Japan