森川研究室

Paper

1. VibIR-Parallel-Compute: Enhancing Vibration and Infrared Analysis in High-Performance Computing Environments
   K. I. M. Rojas, Y. Morikawa, and I. Hamada
   J. Open Source Softw. 10, 7855 (2025).
2. Adsorption behavior of low-concentration nitrous oxide on natural mordenite zeolite
   S. Yamaguchi, P. Hu, H. Ya, P. Xiao, A. Nakata, T. Miyazaki, Y. Morikawa, J. N. Kondo, K. Tange, K. Tonokura, M. Takemoto, Y. Yonezawa, T. Yokoi, K. Iyoki, T. Okubo, T. Wakihara
   Microporous Mesoporous Mater. 388, 113550 (2025).
3. Stabilization of oxygen vacancy ordering and electrochemical-proton-insertion-and-extraction-induced large resistance modulation in strontium iron cobalt oxides Sr (Fe, Co) O_y
   Y. Isoda, T. N. Pham, R. Aso, S. Nakamizo, T. Majima, S. Hosokawa, K. Nitta, Y. Morikawa, Y. Shimakawa, and D. Kan
   Nat. Commun. 16, 56 (2025).

Paper

1. 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).
2. 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).
3. 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).
4. 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).
5. 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) .
6. 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).
7. 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).
8. 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).
9. Improvement of Oxygen Storage Capacity by Charge Transfer via Oxygen Ions in Sr₃Fe_2-xNi_xO_7.0-δ
   T. Ota and Y. Morikawa
   Chem. Mater. 36, 8159-8173 (2024).
10. 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) .
11. 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).
12. 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) .
13. 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) .
14. 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).
15. 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).
16. 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).
17. 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) .
18. 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).
19. 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).
20. 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) .
21. 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) .
22. 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).
23. Stability of Pd_xO_y 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).
24. 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).
25. 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).
26. 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) .
27. 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

1. 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).
2. 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).
3. 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).
4. 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).
5. 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).
6. 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).
7. 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).
8. 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).
9. 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).
10. 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).
11. Hydrogen-induced insulating state accompanied by interlayer charge ordering in SmNiO₃
    K. Yamauchi and I. Hamada
    Phys. Rev. B 108, 045108 (2023). (arXiv preprint)
12. 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)
13. 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).
14. 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).
15. 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).
16. 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).
17. 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).
18. 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).
19. 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).
20. 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).
21. 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).
22. Structural, Dielectric and Electronic properties of Ba1-xSrxZr0.3Ti0.7O3 (x = 0.0, 0.1, 0.2, 0.24, 0.27, 0.3) ceramics: Combined experimental and ab-initio study.
    Z. Ullah, A. Majeed, J. Redman, E. A. Khera, M. A. Khan, F. Hussain, N. S. Alsaiari, M. N. Khan, K. M. S. Katubi, V. A. Dinh.
    Mater. Sci. & Eng. B. 298 (2023) 116867.
23. Stacking-order driven interlayer interactions and excitonic properties of bulk ReS2.
    M. van der Laan, E. Heemskerk, F. Kienhuis, N. Diepeveen, D. Poonia, S. Kinge, M.T. Dang, V.A. Dinh, L.D.A. Siebbeles, A. Isaeva, J. van de Groep and P. Schall.
    ACS Photonics 10 (9) (2023) 3115.
24. Delaminated MBene Sheets Beyond Usual 2D Layered Materials for Securing Pt Single Atoms to Boost Hydrogen Evolution.
    J. Park, T. H. Nguyen, D. T. Tran, V. A. Dinh, N. H. Kim, J. H. Lee.
    Energy & Environ. Sci. 16 (2023) 4093.
25. Cobalt Phosphide Integrated manganese-doped metallic 1T-Vanadium Disulfide: Unveiling a 2D-2D Tangled 3D Heterostructure for Robust Water Splitting.
    P. P. Dhakal, U. N. Pan, M. R. Kandel, R. B. Ghising. T. H. Nguyen, V. A. Dinh, N. H. Kim, J. H. Lee.
    Chem. Eng. J. 473 (2023) 154321.
26. Structural, Electronic, Optical, and K Anodic Electrochemical Characteristics of 2D Silicane: a DFT Investigation.
    Q. Peng, J. Rehman, A. El-Zatahry, T. Khattab, A. Laref, M. Albaqami, R. Alotabi, V. A. Dinh, M. F. Shibl.
    J. Electroanal. Chem. 938 (2023) 117442.
27. Bimetallic Atom Dual-Doped MoS2-Based Heterostructures as a High-Efficiency Catalyst To Boost Solar-Assisted Alkaline Seawater Electrolysis.
    M. Islam, T. H. Nguyen, D. T. Tran, V. A. Dinh, N. H. Kim, J. H. Lee.
    ACS Sustain. Chem. Eng. 11 (2023) 6688.
28. Aromatic Volatile Organic Compounds Adsorption on Tungsten Diselenide Monolayer.
    T. N. Tran, T. T. Luong, Q. H. Tran, V. B. T. Phung and V. A. Dinh.
    J. Phys.: Conf. Series 2485 (2023) 012005.

Paper

1. 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).
2. 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).
3. 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).
4. 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).
5. Nanoscale coherent phonon spectroscopy
   S Liu, A Hammud, I Hamada, M Wolf, M Müller, T Kumagai
   Sci. Adv. 8, eabq5682 (2022).
6. 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)
7. 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).
8. 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).
9. 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).
10. 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).
11. 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).
12. 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).
13. 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).
14. 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).
15. 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).
16. 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)
17. 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).
18. 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).
19. 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).
20. 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).
21. 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).
22. 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).
23. Interaction of water with nitrogen-doped graphene
    A. F. Z. Abidin and I. Hamada
    Phys. Rev. B 105, 075416 (2022). (arXiv preprint)
24. 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).
25. Understanding Doping Effects on P2 Na_xMn_1-yM_yO₂ (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).
26. Small polaron transport in cathode materials of rechargeable ion batteries
    H. D. Luong, T. L. Tran, V. B. Phung and V. A. Dinh
    J. Sci: Adv. Mater. Devices 7, 100410 (2022).
27. 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).
28. 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).
29. Analysis of atomic structure, magnetic ordering and oxygen diffusion in oxygen deficient Sr₃Fe₂O_7−δ perovskite: Toward rational catalysts design
    T. Ota, M. Alaydrus, H. Kizaki and Y. Morikawa
    Phys. Rev. Materials 6, 015801 (2022).
30. 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).
31. 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).

Invited article

1. Theory, practice, and application of the van der Waals density functional
   I. Hamada
   Activity Report / Supercomputer Center, Institute for Solid State Physics, The University of Tokyo, The University of Tokyo (ISSN 2188-5001)

Paper

1. 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).
2. 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).
3. SnSe₂ monolayer is a promising Na host material: a DFT study
   M. K. But, V. A. Dinh, H. M. Zeesh, Y. Zha, S. Wang, and K. Jin
   Mater. Sci. Semicond. Process. 136, 106175 (2021).
4. Mechanistic insight into oxygen vacancy migration in SrFeO_3–δ from DFT+U simulations
   M. Alaydrus, I. Hamada, and Y. Morikawa
   Phys. Chem. Chem. Phys. 23, 18628-18639 (2021).
5. Isotope effect of methane adsorbed on fcc metal (111) surfaces
   S. E. M. Putra, Y. Morikawa, and I. Hamada
   Chem. Phys. Lett. 780, 138943 (2021).
6. 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).
7. 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).
8. First principles predictions of Na and K storage in layered SnSe₂
   J. Rehman, X. Fan, M. K. BUtt, A. Laref, V. A. Dinh, and W. T. Zheng
   Appl. Surf. Sci. 566, 150522 (2021).
9. 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)
10. 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).
11. Monolayer SnC as anode material for Na ion batteries
    M. K. Butt, H. M. Zeesh, V. A. Dinh, Y. Zha, S. Wang, K. Jin
    Comput. Mater. Sci. 197, 110617 (2021).
12. 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).
13. 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).
14. 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).
15. 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)
16. 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 and Y. Morikawa
    ACS Omega 6, 5183-5196 (2021).
17. 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).
18. 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).
19. 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).
20. 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).
21. 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).
22. 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).
23. 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

1. 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).
2. Oxygen vacancy induced insulator-metal transition in LaNiO₃ films
   H. D. Nguyen, B. T. Cong, and Y. Morikawa
   Phys. Rev. B 102, 165411 (2020).
3. Polarity reversal of the charge carrier in tetragonal TiH_x (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).
4. 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).
5. 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).
6. 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).
7. 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).
8. 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).
9. 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).
10. 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).
11. 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).
12. 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).
13. 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).
14. 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).
15. 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).

Book chapter

1. Nanoscale First-Principles Electronic Structure Simulations of Materials
   S. Yanagisawa and I. Hamada
   pp 88-131 in Theoretical Chemistry for Advanced Nanomaterials: Functional Analysis by Computation and Experiment, Ed. T. Onishi (Springer Nature 2020)

Paper

1. 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).
2. 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. 58, 110601 (2019).
3. 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).
4. 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).
5. 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)
6. 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).
7. 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)
8. 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).
9. 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).
10. 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).

Paper

1. 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).
2. 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).
3. 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).
4. 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).
5. 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).
6. 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).
7. 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).
8. 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).
9. 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).
10. 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).
11. 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)
12. Atomic-scale study of the formation of sodium–water complexes on Cu(110)
    A. Shiotari, H. Okuyama, S. Hatta, T. Aruga, and I. Hamada
    Phys. Chem. Chem. Phys.20, 12210-12216 (2018).
13. 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).
14. 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).
15. 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).
16. 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).
17. Mechanistic Analysis of Oxygen Vacancy Formation and Ionic Transport in Sr₃Fe₂O_7-δ
    T. Ohta, H. Kizaki and Y. Morikawa
    J. Phys. Chem. C. 122, 4172-4181 (2018).
18. 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).
19. First-principles study of ZnSnAs₂-based dilute magnetic semiconductors
    H. Kizaki and Y. Morikawa
    Jpn. J. Appl. Phys. 57, 020306-1-4 (2018).

Presentation

International

Domestic

Paper

1. 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).
2. 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).
3. 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).
4. 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).
5. 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).
   
6. 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).
7. 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).
   
8. 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).
9. Image potential states from the van der Waals density functional
   I. Hamada, Y. Hamamoto, and Y. Morikawa
   J. Chem. Phys. 147, 044708-1-5 (2017).
10. 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).
11. 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).
12. 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).
13. 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).
14. 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

1. 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

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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

Domestic

1. グラフェン格子欠陥に担持したPtクラスターのCO被毒耐性の理論的研究
   濱本雄治, Sasfan Arman Wella, 稲垣耕司, 森川良忠
   日本物理学会第７２回年次大会, 2017.03.20, 大阪大学
2. 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
3. 第一原理計算によるSr3Fe2O7-δの酸素原子拡散過程の解明
   太田督, 木﨑栄年, 森川良忠
   日本物理学会第７２回年次大会, 2017.03.17, 大阪大学

Paper

1. 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)
2. Ab-initio moleculer dynamics of solvation effects on reactivity at electrified interfaces
   J. A. Herron, Y. Morikawa, and M. Mavrikakis
   Proc. Natl. Acad. Sci. U. S. A. 113, E4937-E4945 (2016)
3. 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)
4. 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)
5. 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)
6. 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

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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

Domestic

1. グラフェン格子欠陥に担持したPtクラスターの第一原理計算
   濱本雄治
   関西薄膜・表面物理セミナー, 2016.11.18-19, 神戸セミナーハウス
2. 水とPt触媒によるGaN表面エッチングの反応初期過程の第一原理シミュレーション
   稲垣耕司
   関西薄膜・表面物理セミナー, 2016.11.18-19, 神戸セミナーハウス
3. 第一原理シミュレーションによる固体表面・界面での化学反応シミュレーション
   森川良忠
   関西薄膜・表面物理セミナー, 2016.11.18-19, 神戸セミナーハウス
4. 第一原理計算によるグラフェン格子欠陥担持Ptクラスターの解析
   濱本雄治, Sasfan Arman Wella, 稲垣耕司, 森川良忠
   日本物理学会秋季大会, 2016.9.12-16, 金沢大学
5. DFT計算によるLaFeO3(001)面におけるFeO2終端表面上のNO分子吸着と磁性及び酸素欠陥の効果
   木崎栄年, 森川良忠
   日本物理学会第71回年次大会, 2016.3.19-22, 東北学院大学
6. グラフェン担持Ptクラスターに対する格子欠陥の影響
   濱本雄治, Sasfan Arman Wella, 稲垣耕司, 森川良忠
   日本物理学会第71回年次大会, 2016.3.19-22, 東北学院大学
7. 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
8. 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
9. ZnSnAs2ベーススピントロニクスマテリアルデザイン
   木﨑栄年, 森川良忠
   新学術領域研究「３D活性サイト科学」第三回成果報告会, 2016.3.7-9, 名古屋工業大学

Paper

1. 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)
2. 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)
3. 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

1. 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
2. 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
3. First-principles simulations of interface reactions
   Y. Morikawa
   The 6th Asian Physics Symposium, 2015.8.19-20, Bandung, Indonesia
4. 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
5. 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
6. 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
7. 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
8. 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

Domestic

1. 第一原理シミュレーションと統計力学手法を組み合わせた触媒反応解析
   森川良忠
   スーパーコンピュータワークショップ2015, 2015.1, 自然科学研究機構
2. 第一原理Metadynamics法を用いたフッ酸/Si(111)界面でのHFの解離吸着反応の経路探索
   金森仁美, 森川良忠, 稲垣耕司, 木﨑英年, 濱本雄治
   日本化学会第95春季年会, 2015.3, 日本大学船橋キャンパス
3. Cu(111)面におけるギ酸分解反応の第一原理計算
   鳥井史郎, FahdziMuttaqien, 濱本雄治, 木崎栄年, 稲垣耕司, 森川良忠
   日本化学会第95春季年会, 2015.3, 日本大学船橋キャンパス
4. リガンドフリーな水溶媒中の鈴木反応の酸化的付加段階の反応性の解析
   平川皓朗, 浦元優太, 池田隆司, 柳澤将, 稲垣耕司, 森川良忠
   日本化学会第95春季年会, 2015.3, 日本大学船橋キャンパス
5. 固体表面での触媒反応の第一原理シミュレ ーション
   森川良忠
   第一回 筑波大学数理物質融合科学センター(CiRfSE) ワークショップ, 2015.3, 筑波大学
6. 不均一触媒反応のシミュレーション
   森川良忠
   未来研究イニシアティブ「計算機ナノマテリアルデザイン新元素戦略」討論会, 2015.3, 国際高等研究所
7. 第一原理シミュレーションによる活性サイトの構造・機能の解明とデザイン
   森川 良忠, 赤木和人, 稲垣耕司, 小野倫也, 木﨑栄年, 濵本雄治
   新学術領域「３D活性サイト科学」の第一回成果報告会, 2015.3, 国際高等研究所
8. 金属クラスターのグラフェン上担持構造および鈴木・宮浦クロスカップリングの数値的研究
   濱本雄治, 平川皓朗, 浦元優太, 武田篤哉, 三村大輔, 池田隆司, 柳澤将, Jess Wellendorf, Felix Studt, Fahdzi Muttaqien, 木崎栄年, 稲垣耕司, Thomas Bligaard, 森川良忠
   新学術領域「３D活性サイト科学」の第一回成果報告会, 2015.3, 国際高等研究所
9. 第一原理計算によるグラフェン担持Ptクラスター上の分子吸着構造の研究
   濱本雄治, Jess Wellendorf, Felix Studt, Fahdzi Muttaqien, 稲垣耕司, Thomas Bligaard, 森川良忠
   日本物理学会第70回年次大会, 2015.3, 早稲田大学
10. Complex Insight Into CO2 Dissociation on Copper Surfaces: Cu-O-Cu chain formation and H2O effects
    Fahdzi Muttaqien, Yuji Hamamoto, Hidetoshi Kizaki, Kouji Inagaki, and Yoshitada Morikawa
    日本物理学会第70回年次大会, 2015.3, 早稲田大学
11. 第一原理電子状態計算による局所構造とその電子的・化学的性質の解明
    森川良忠
    日本物理学会第70回年次大会, 2015.3, 早稲田大学
12. van der Waals密度汎関数法による分子吸着構造の数値的研究
    濱本雄治, 濱田幾太郎, 稲垣耕司, 森川良忠
    新学術領域研究「分子アーキテクトニクス」第５回領域全体会議, 2015.4, 千葉大学
13. 第一原理シミュレーションによる不均一触媒の研究
    森川良忠
    物性研究所短期研究会機能物性融合科学シリーズ(3) 「反応と輸送」, 2015.6, 東京大学物性研究所
14. グラフェン担持Ptクラスターに対する格子欠陥の影響
    濱本雄治, Jess Wellendorf, Felix Studt, 稲垣耕司, Thomas Bligaard, 森川良忠
    新学術領域研究「3D活性サイト科学」春の学校, 2015.5, 春日野国際フォーラム
15. 第一原理シミュレーションによる活性サイトの構造・機能の解明とデザイン
    森川良忠, 赤木和人, 小野倫也, 稲垣耕司, 木崎栄年, 濵本雄治
    新学術領域「３D活性サイト科学」第２回成果報告会, 2015.9, 筑波山京成ホテル
16. 第一原理計算によるグラフェン欠陥に担持したPtクラスターの数値的研究
    濱本雄治, 稲垣耕司, 森川良忠
    新学術領域「３D活性サイト科学」第２回成果報告会, 2015.9, 筑波山京成ホテル
17. van der Waals密度汎関数法によるSi(100)面上benzene吸着構造の数値的研究
    濱本雄治, 濱田幾太郎, 稲垣耕司, 森川良忠
    日本物理学会2015年秋季大会, 2015.9, 関西大学
18. 第一原理シミュレーションによる不均一触媒反応過程の研究
    森川良忠
    シンポジウム「化学反応経路探索のニューフロンティア２０１５」, 2015.9, 総合区民会館きゅりあん
19. 水とフッ素水溶液の第一原理分子動力学計算における原子構造の汎関数依存性
    金森仁美, 和田一真, 濵本雄治, 木﨑栄年, 稲垣耕司, 森川良忠
    日本物理学会２０１５年秋季大会, 2015.9.17, 関西大学
20. 水溶媒を用いたリガンドフリーな鈴木反応の反応機構解析
    平川晧朗, 浦元優太, 武田篤哉, 三村大輔, 池田隆司, 柳澤将, 稲垣耕司, 森川良忠
    第９回分子科学討論会, 2015.9.16, 東京工業大学

Paper

1. 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)
2. Theoretical investigation of the band structure of picene single crystals within the GW approximation
   S. Yanagisawa, Y. Morikawa, and A. Schindlmayr
   Japanese Journal of Applied Physics 53, 05FY02-1-6 (2014)
3. 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)
4. 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

1. First-principles Investigation of Self-regenerating Mechanism of LaFe1-xPdxO3
   Yoshitada Morikawa
   The 17th SANKEN International Sympsium, 2014年1月, Osaka, Japan
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. 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
18. 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
19. 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
20. 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

Domestic

1. 自動車排ガス触媒における自己再生機構の解明
   森川良忠
   ワークショップ『表面化学の新展開』, 2014年2月, 北海道大学
2. 酸化物表面における化学反応の第一原理シミュレーション
   森川良忠
   日本物理学会第69回年次大会, 2014年3月, 東海大学
3. LaFe1-xPDxO3ペロブスカイト触媒の自己再生機構に関する理論的研究
   西谷卓也, 田之雪, 木﨑栄年, 稲垣耕司, 森川良忠
   日本物理学会第69回年次大会, 2014年3月, 東海大学
4. キラル有機分子の光学的・電子的性質の理論的研究
   畑田真之介, 柳澤将, 森川良忠
   日本物理学会第69回年次大会, 2014年3月, 東海大学
5. 溶媒分子を含んだ鈴木・宮浦クロスカップリングの反応機構の検討
   平川皓朗, 三村大輔, 稲垣耕司, 森川良忠, 池田隆司
   日本物理学会第69回年次大会, 2014年3月, 東海大学
6. 第一原理計算によるHfO2/SiO2/Si界面の原子構造と界面欠陥の解明
   松岡佳史, 小島隆史, 小野倫也
   日本物理学会第69回年次大会, 2014年3月, 東海大学
7. 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
8. 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
9. 単層グラフェンに担持したPtクラスターに対するvan der Waals 相互作用の影響
   濱本雄治, Fahdzi Muttaqien, 稲垣耕司, 森川良忠
   日本物理学会第69回年次大会, 2014年3月, 東海大学
10. クラスター展開法を利用した自動車触媒LaFe1-xPdxO3に関する理論的研究
    西谷卓也, 田之雪, 木﨑栄年, 稲垣耕司, 森川良忠
    日本物理学会2014秋季大会, 2014年9月, 中部大学
11. Cu(111)面におけるHCOOH分解の第一原理計算
    鳥井史郎, Fahdzi Muttaqien, 濱本雄治, 稲垣浩司, 森川良忠
    日本物理学会2014秋季大会, 2014年9月, 中部大学
12. 第一原理Metadynamics法を用いたフッ酸/Si(111)界面でのHFの解離吸着
    金森仁美, 平川皓朗, 杉山将啓, 稲垣浩司, 木﨑栄年, 森川良忠
    日本物理学会2014秋季大会, 2014年9月, 中部大学
13. 水溶液中での鈴木—宮浦クロスカップリング反応の律速段階の解明
    平川皓朗, 浦元雄太, 武田篤哉, 三村大輔, 池田大輔, 柳澤将, 稲垣浩司, 森川良忠
    日本物理学会2014秋季大会, 2014年9月, 中部大学
14. 第一原理計算によるキラル有機分子材料の電子的・光学的性質の解明
    畑田真之介, 柳澤将, 桑原裕司, 森川良忠
    日本物理学会2014秋季大会, 2014年9月, 中部大学
15. クリロフ部分空間のシフト不変性を応用した第一原理伝導計算におけるGreen関数の 高速計算手法の開発
    岩瀬滋, 小野倫也
    日本物理学会2014秋季大会, 2014年9月, 中部大学
16. 第一原理シミュレーションによる固体表面および溶液中の反応シミュレーション
    森川良忠
    第114回触媒討論会, 2014年9月, 広島大学
17. メタダイナミクス法による鈴木—宮浦クロスカップリング反応の解析
    平川皓朗, 三村大輔, 武田篤哉, , 稲垣浩司, 柳澤将, 池田隆司, 森川良忠
    第114回触媒討論会, 2014年9月, 広島大学
18. 非直交基底による実質的に厳密な基底状態計算アルゴリズムの開発
    沖村彰彦, 広瀬喜久治, 後藤英和
    第8回分子科学討論会, 2014年9月, 広島大学
19. 電子状態計算によるリガンドフリーの鈴木—宮浦クロスカップリングの律速段階
    平川皓朗, 浦元雄太, 武田篤哉, 三村大輔, 池田隆司, 柳澤将, 稲垣浩司, 森川良忠
    第8回分子科学討論会, 2014年9月, 広島大学
20. 固体表面反応の第一原理シミュレーション
    森川良忠
    第6回岩澤コンファレンス , 2014.11, 大阪大学

Paper

1. 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)
2. Convergence of the Broyden density mixing method in noncollinear magnetic systems
   Marcus Heide and Tomoya Ono
   ournal of the Physical Society of Japan 82 , 114706 1-10 (2013)
3. First-principles calculation of scattering potentials of Si-Ge and Sn-Ge dimers on Ge(001) surfaces
   Tomoya Ono
   Physical Review B 87, 085311 1-6 (2013)
4. 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)
5. 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)
6. First-principles study of spin-dependent transport through graphene/BNC/graphene structure
   Tadashi Ota and Tomoya Ono
   Nanoscale Research Letters 8, 199 (2013)
7. 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)
8. 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)
9. 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)
10. 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)
11. Doping Effect on Magnetism and Transport Property of Heterojunction between Carbon and Boron Nitride Nanotubes
    Huy Duy Nguyen and Tomoya Ono
    The Journal of Physical Chemistry C 117, 24115-24120 (2013)

Presentation

International

1. 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
2. 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
3. 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
4. First-principles study on scattering potentials of defects on Ge(001) surfaces
   Tomoya Ono
   APS March Meeting 2013, 2013年3月, Baltimore, USA
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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.
11. 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
12. 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
13. 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
14. 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

Domestic

1. 第一原理計算による4H-SiC(0001)面からのC原子放出過程の解明
   齊藤 正一朗, 森川 良忠, 小野 倫也
   ゲートスタック研究会 ─材料・プロセス・評価の物理─, 2013年1月, ニューウェルシティ湯河原
2. 第一原理計算によるHfO2/SiO2/Si界面構造の酸素原子が電子状態に与える影響
   小嶋 隆史, 小野 倫也
   ゲートスタック研究会 ─材料・プロセス・評価の物理─, 2013年1月, ニューウェルシティ湯河原
3. Ge(001)表面欠陥の散乱ポテンシャルの第一原理計算
   小野倫也
   日本物理学会第68回年次大会, 2013年3月, 広島大学
4. 固体表面への分子吸着・反応過程に関する第一原理シミュレー,,,, ション
   森川良忠
   (公)化学工学会反応工学部会 CVD反応分科主催,, 第２１回シンポジウム「ALDプロセスの基礎と応用」, , 2013年11月
5. 界面反応の第一原理シミュレーション
   森川良忠
   （公)新化学技術推進協会先端科学材料技術部会・コンピュータケミストリ分科会講演会, 2013年11月, 新化学技 術推進協会
6. 有機分子のCDスペクトルの計算：予備的結果
   森川良忠
   基盤S研究会 , 2013年11月, ホテルラフォーレ琵琶湖
7. 有機結晶・分子会合体の電子状態に関する理論的研究: バンド構造・,,,, 光吸収への分子間相互作用の影響
   柳澤将
   基盤S研究会 , 2013年11月, ホテルラフォーレ琵琶湖

Paper

1. DFT-GGA study of NO adsorption on the LaO (001) surface of LaFeO3
   Hidetoshi Kizaki and Koichi Kusakabe
   Surface Science 606, 337 (2012)
2. 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)
3. 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)
4. 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)
5. 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)
6. 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)
7. 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)
8. 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)
9. 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)
10. 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)
11. 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)
12. First-principles study on transport property of peapods
    Takashi Kojima and Tomoya Ono
    Cur. Appl. Phys. 12, S100-S104 (2012)
13. 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)
14. 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)
15. 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

1. Fully spin-dependent transport property of graphene nanoflake
   Tomoya Ono
   International Conference on Nanoscience + Technology (ICN+T2012), 2012年7月, Paris, France
2. 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
3. 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
4. First-principles study on transport properties of carbon based nano-systems
   Tomoya Ono
   Material Simulation in Petaflops, 2012年7月, Kashiwa, Japan
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. 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
18. 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
19. 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
20. 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
21. 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
22. 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
23. 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
24. 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
25. 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
26. 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
27. First-principles study on transport properties of nanostructures
    Tomoya Ono
    Core-to-core Groningen workshop 2012, 2012年11月, Groningen, The Netherlands
28. 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
29. 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
30. 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
31. 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
32. 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

Domestic

1. 第一原理計算によるHfO2/SiO2/Si界面原子構造の予測
   小嶋 隆史, 小野 倫也
   第17回ゲートスタック研究会, 2012年1月, 東レリサーチセンター
2. 第一原理計算によるGeO2/Ge(001)界面原子構造と電子状態の解析
   齊藤 正一朗, 小野 倫也
   第17回ゲートスタック研究会, 2012年1月, 東レリサーチセンター
3. ナノ構造の輸送特性シミュレーション
   小野倫也
   第25期CAMMフォーラム 本例会, 2012年1月, アイビー会館
4. 第一原理計算によるHfO2/SiO2/Si界面の酸素空孔
   小嶋隆史, 小野倫也
   日本物理学会2012年年次大会, 2012年3月, 関西学院大学
5. 第一原理計算によるGe-MOS界面原子構造と電子状態の分析
   齊藤正一朗, 小野倫也
   日本物理学会2012年年次大会, 2012年3月, 関西学院大学
6. First-principles study on transport properties of C/BN hetero-nanotubes
   Duy Huy Nguyen and Tomoya Ono
   日本物理学会2012年年次大会, 2012年3月, 関西学院大学
7. HラジカルによるSi表面プラズマエッチングにおける表面H拡散の役割
   稲垣耕司, 森川良忠, 安武潔
   第59回応用物理学関係連合講演会, 2012年3月, 早稲田大学
8. Pt触媒を用いた水分子によるGaN表面エッチング現象初期過程の第一原理計算による 解明
   大上まり, 稲垣耕司, 山内和人, 森川良忠
   第59回応用物理学関係連合講演会, 2012年3月, 早稲田大学
9. ナノチューブ/金界面での電子準位接続の制御によるnチャンネルの発現: 第一原理的研究
   西郷登洋, 柳澤将, 森川良忠
   第59回応用物理学関係連合講演会, 2012年3月, 早稲田大学
10. 第一原理計算によるNaフラックスGaN結晶成長におけるCドーピング効果の解析
    河村貴宏, 今林弘毅, 丸山美帆子, 今出完, 吉村政志, 森勇介, 森川良忠
    第59回応用物理学関係連合講演会, 2012年3月, 早稲田大学
11. 第一原理計算によるHF水溶液のアニーリング
    弘瀬大地, 稲垣耕司, 森川良忠
    日本物理学会2012年度年次大会, 2012年3月, 関西学院大学
12. 第一原理計算によるSi(111)表面上N原子及びO原子吸着III
    服部賢, 稲葉雄一, 安居麻美, 大門寛, 柳澤将, 森川良忠
    日本物理学会2012年度年次大会, 2012年3月, 関西学院大学
13. グラフェンにおける動的電子輸送プロセスの第一原理研究
    江上喜幸, 広瀬喜久治
    日本物理学会2012年度年次大会, 2012年3月, 関西学院大学
14. 第一原理輸送特性計算の課題：グリーン関数と散乱波動関数
    小野倫也
    大規模シミュレーションと数理アルゴリズム, 2012年5月, 東京大学
15. 第一原理計算によるC添加Na-Ga融液の構造解析
    河村貴宏, 山田祐嗣, 今林弘毅, 丸山美帆子, 今出完, 吉村政志, 森川良忠
    第73回応用物理学会学術講演会, 2012年9月, 愛媛大学
16. 第一原理計算によるGaN表面エッチング現象初期過程の解明
    大上まり, 稲垣耕司, 山内和人, 森川良忠
    第73回応用物理学会学術講演会, 2012年9月, 愛媛大学
17. Pt(111)表面上のステップ及びキンクサイトにおけるNO分子吸着のダイナミクス
    牧原聡, 三村大輔, 稲垣耕司, 森川良忠
    日本物理学会2012年度秋季大会, 2012年9月, 横浜国立大学
18. パラジウム触媒による鈴木・宮浦クロスカップリング反応の第一原理分子動力学シミュレーション
    三村大輔, 武田篤哉, 柳澤将, 稲垣耕司, 森川良忠, 池田隆司
    日本物理学会2012年度秋季大会, 2012年9月, 横浜国立大学
19. DFT investigation on Pd segregation behavior at LaO- and FeO2-terminated surfaces of LaFe1-xPdxO3-y
    TIAN, Zhixue, INAGAKI, Kouji, MORIKAWA, Yoshitada
    第110回触媒討論会, 2012年9月, 九州大学
20. パラジウム触媒による鈴木−宮浦クロスカップリング反応の第一原理分子動力学シミ ュレーション
    三村大輔, 武田篤哉, 柳澤将, 稲垣耕司, 森川良忠, 池田隆司
    第110回触媒討論会, 2012年9月, 九州大学
21. 固体表面の触媒反応の原理を考える
    森川良忠
    第32回表面科学学術講演会, 2012年11月, 東北大学
22. 第一原理熱力学計算による触媒反応解析
    森川良忠
    マルチスケールサイエンス研究会, 2012年11月, 花巻温泉ホテル紅葉館

Paper

1. 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)
2. 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)
3. 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)
4. Electron-Electron Correlations in Square-Well Quantum Dots: Direct Energy Minimization Approach
   Hidekazu Goto and Kikuji Hirose
   J. Nanosci. Nanotechnol. 11, 2997-3004 (2011)
5. 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)
6. 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)
7. Structural model for the GeO2/Ge interface: A first-principles study
   Shoichiro Saito and Tomoya Ono
   Phys. Rev. B 84, 85319 (2011)
8. 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)
9. 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)
10. 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)
11. 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)
12. First-principles study on atomic configuration of electron-beam irradiated C60 film
    Tomoya Ono and Shigeru Tsukamoto
    Phys. Rev. B 84, 165410 (2011)
13. Fully spin-dependent transport of triangular graphene flakes
    Tomoya Ono, Tadashi Ota, and Yoshiyuki Egami
    Phys. Rev. B 84, 224424 (2011)
14. 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)
15. 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)
16. 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)
17. 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)
18. 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)
19. First-Principles Study on Electronic Structure of Dangling Bond at Ge/GeO2 Interfaces
    Tomoya Ono and Shoichiro Saito
    Appl. Phys. Exp. 4, 21303 (2011)
20. 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

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. 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
18. 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

Domestic

1. 第一原理計算によるSi及びGe MOS界面原子構造とリーク電流特性の予測
   小野倫也
   応用物理学会薄膜・表面物理分科会・シリコンテクノロジー分科会共催特別研究会「ゲートスタック研究会—材料 ・プロセス・評価の物理—」（第１６回研究会）, 2011年1月, 東京工業大学
2. 第一原理に基づくナノ構造の輸送特性計算
   小野倫也
   日本物理学会2011年年次大会, 2011年3月, 新潟大学
3. カーボン原子にアシストされた金アトミックチェーンの生成
   大島義文, 久留井慶彦, Nguyen Duy Huy Duy, 小野倫也, 高柳邦夫
   日本物理学会2011年年次大会, 2011年3月, 新潟大学
4. First-principles study of transport properties of BNC nanotubes
   Nguyen Duy Huy, Tomoya Ono
   日本物理学会2011年年次大会, 2011年3月, 新潟大学
5. 第一原理計算によるGeO2/Ge(001)界面構造の解析
   齊藤正一朗, 小野倫也
   応用物理学会2011年度春季大会, 2011年3月, 神奈川工科大学
6. カーボンナノチューブ/金界面における電子準位接続の制御: 第一原理的研究
   西郷登洋, 柳澤将, 森川良忠
   応用物理学会2011年度春季大会, 2011年3月, 神奈川工科大学
7. 第一原理計算によるGaN(0001)表面の終端原子構造の解析
   大上まり, 稲垣耕司, 森川良忠
   日本物理学会2011年年次大会, 2011年3月, 新潟大学
8. HによるSi表面エッチングにおけるH終端Si(001)表面上でのH拡散の寄与
   稲垣耕司, 広瀬喜久治, 森川良忠, 安武潔
   日本物理学会2011年年次大会, 2011年3月, 新潟大学
9. カーボンアロイ触媒によるCO酸化反応の第一原理シミュレーション
   井関信太郎, 稲垣耕司, 森川良忠
   日本物理学会2011年年次大会, 2011年3月, 新潟大学
10. TiO2(110)表面の酸素欠陥による構造歪み・電子構造に関する第一原理的研究
    柳澤将, 森村英幸, 森川良忠
    日本物理学会2011年年次大会, 2011年3月, 新潟大学
11. 非直交基底による電子相関エネルギーの高精度計算手法
    佐々木晃, 広瀬喜久治, 後藤英和
    日本物理学会2011年年次大会, 2011年3月, 新潟大学
12. 非直交基底による多電子状態計算手法の開発
    佐々木晃, 三長裕, 広瀬喜久治, 後藤英和
    理論科学討論会, 2011年5月, 岡山大学
13. 第一原理シミュレーションによる界面での反応過程の研究
    森川良忠
    ワークショップ「ナノ粒子触媒の構造制御と表面化学」, 2011年6月, 北海道大学触媒化学研究センター, 定山渓 万世閣ホテルミリオーネ(札幌市)
14. 第一原理計算によるGaN表面エッチング現象の解明-表面終端構造とエッチング初期過程の解析
    大上まり, 稲垣耕司, 山内和人, 森川良忠
    第72回応用物理学会学術講演会, 2011年8月, 山形大学
15. 第一原理計算による触媒研究の動向
    森川良忠
    第１０８回触媒討論会, 2011年9月, 北見工業大学
16. 非直交基底による多電子状態計算手法の開発
    佐々木晃, 三長裕, 広瀬喜久治, 後藤英和
    分子科学討論会, 2011年9月, 札幌市
17. チオフェン誘導体−Pt(111)接合系における化学吸着誘起準位
    佐藤博史, 青木優, 牛山 翔太, 菅原正, 増田茂, 首藤健一, 柳澤将, 森川良忠
    分子科学討論会, 2011年9月, 札幌市
18. 第一原理分子動力学法によるレドックス活性種の酸化還元電位評価
    兼田有希央, 横田泰之, 森川良忠, 福井賢一
    分子科学討論会, 2011年9月, 札幌市
19. カーボンアロイ触媒によるCO酸化反応の 第一原理シミュレーション
    井関 信太郎, 稲垣 耕司, 森川 良忠
    分子科学討論会, 2011年9月, 札幌市
20. 第一原理計算によるSi(111)表面上N原子及びO原子吸着II
    服部賢, 稲葉雄一, 安居麻美, 大門寛, 柳澤将, 森川良忠
    日本物理学会 2011年秋季大会, 2011年9月, 富山大学
21. HラジカルによるSi表面エッチング過程の解析-飛来Hラジカル表面吸着確率の既吸着H原子数依存
    稲垣耕司, 広瀬喜久治, 森川良忠, 安武潔
    日本物理学会 2011年秋季大会, 2011年9月, 富山大学
22. 第一原理に基づくナノ構造の輸送特性計算
    小野倫也
    日本物理学会 2011年秋季大会, 2011年9月, 富山大学
23. First-principles study of transport properties of BNC nanotubes II
    Nguyen Duy Huy, Tomoya Ono
    日本物理学会2011年秋季大会, 2011年9月, 富山大学
24. 界面反応の第一原理シミュレーション
    森川良忠
    CMSI 元素戦略WG「電池材料の部」実験計算連携検討会, 2011年11月, 東大本郷キャンパス

Paper

1. Origin of Surface-Band Dispersion at the Pentacene/Cu Interface
   K. Toyoda, I. Hamada, S. Yanagisawa, and Y. Morikawa
   Appl. Phys. Express 3, 025701-1-3 (2010)
2. 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)
3. 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)
4. 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)
5. 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)
6. 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)
7. 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)
8. 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)
9. 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)
10. 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)
11. 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)
12. 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)
13. 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)
14. 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

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. First-principles analysis on leakage current through Si/SiO2 interface
    Tomoya Ono
    Psi-k Conference 2010, 2010年9月, Henry Ford Building, Germany
18. 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
19. 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
20. 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
21. 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
22. 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
23. 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
24. 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
25. 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
26. 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
27. 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
28. 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
29. 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
30. 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
31. Ab initio Study on Transport Properties of Nanostructures
    T. Ono
    Third International Symposium on Atomically Controlled Fabrication Technology, 2010年11月, Osaka, Japan
32. First-principles study on transport properties of grapheme flakes
    T. Ono and T. Ota
    ElecMol'10, Grenoble, 2010年12月, France

Domestic

1. フラーレン分子鎖の第一原理電子輸送特性計算
   小野倫也
   日本物理学会２０１０年年次大会, 2010年3月, 岡山大学
2. HラジカルによるSi(001)表面エッチング過程の解析 -吸着構造の第一原理シミュレーション-
   稲垣耕司, 金井良太, 広瀬喜久治, 安武潔
   応用物理学会2010春季大会, 2010年3月, 東海大学
3. 第一原理計算によるGe/GeO2界面欠陥の終端化材料の探索
   齊藤正一朗, 細井卓治, 渡部平司, 小野倫也
   応用物理学会2010春季大会, 2010年3月, 東海大学
4. R-SPACEによるナノ構造体の輸送特性シミュレーション
   小野倫也
   第４６回応用物理学会スクール(2010年春季), 2010年3月, 東海大学
5. 量子シミュレーションの今後の展望
   森川良忠
   第４６回応用物理学会スクール(2010年春季), 2010年3月, 東海大学
6. 界面におけるナノスケールプロセスの第一原理シミュレーション
   森川良忠
   第５７回応用物理学関係連合講演会, 2010年3月, 東海大学
7. 有機半導体界面の電子状態：計算科学で分かること
   森川良忠
   平成２２年度 飯綱・サイエンスサマー道場『有機』半導体の科学, 2010年8月, 飯綱高原 ホテルアルカディア
8. 第一原理シミュレーションによる有機/金属界面の界面電気二重層の解明と制御
   森川良忠
   2010年電気化学秋季大会, 2010年9月, 神奈川工科大学
9. カーボンアロイ触媒によるCO酸化反応の第一原理シミュレーション
   井関信太郎, 稲垣耕司, 森川良忠
   第４回分子科学討論会2010大阪, 2010年9月, 大阪大学
10. パラジウム-インテリジェント触媒を用いた鈴木・宮浦カップリング反応の第一原理 シミュレーション
    武田篤哉, 柳澤将, 池田隆司, 森川良忠
    第４回分子科学討論会2010大阪, 2010年9月, 大阪大学
11. H終端2x1Si(001)表面に過剰吸着したH原子の拡散過程
    稲垣耕司, 広瀬喜久治, 安武潔
    2010年秋季第71回応用物理学会学術講演会, 2010年9月, 長崎大学
12. 第一原理に基づくGe/GeO2界面欠陥終端化原子種の機能予測
    齊藤正一朗, 小野倫也
    日本物理学会2010年秋季大会, 2010年9月, 大阪府立大学
13. 水素終端化Si(001)2x1表面に過剰吸着したHの拡散
    稲垣耕司, 広瀬喜久治, 安武潔
    日本物理学会2010年秋季大会, 2010年9月, 大阪府立大学
14. Direct Energy Minimization(DEM)法による少数多体系の基底状態計算
    佐々木晃, 広瀬喜久治, 後藤英和
    日本物理学会2010年秋季大会, 2010年9月, 大阪府立大学
15. TiO2(110)表面の欠陥構造に関するGW近似による研究
    柳澤将, 森川良忠
    日本物理学会2010年秋季大会, 2010年9月, 大阪府立大学
16. ファンデルワールス補正を入れた密度汎関数法によるナノチューブ／金属電極界面の構造と電子状態の研究
    西郷登洋, 柳澤将, 森川良忠
    日本物理学会2010年秋季大会, 2010年9月, 大阪府立大学
17. 第一原理シミュレーションによるインテリジェント触媒の自己再生機構の解明
    森川良忠
    グリーンイノベーションのための表面・界面化学, 2010年10月, 分子科学研究所
18. 界面における化学反応過程の第一原理シミュレーション
    森川良忠
    第３０回表面科学学術講演会, 第５１回真空に関する連合講演会, 2010年11月, 大阪大学

Paper

1. 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)
2. First-principles study on even-odd conductance oscillation of Pt atomic nanowires
   Tomoya Ono
   The Journal of Physical Chemistry C 133, 6256-6260 (2009)
3. First-principles study of leakage current through a Si/SiO2 interface
   Tomoya Ono
   Physical Review B 79, 195326 (2009)
4. 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)
5. Direct Minimization of Energy Functional for Few-Body Electron Systems
   H. Goto, T. Yamashiki, S. Saito and K. Hirose
   Journal of Computational and Theoretical Nanoscience 6, 2576-2582 (2009)
6. Electron-Transport Simulations of Finite-Biased Jellium Nanowires by the Impulse-Response Method
   H. Goto, S. Aiba, T. Suzuki and K. Hirose
   Journal of Computational and Theoretical Nanoscience 6, 2656-2661 (2009)
7. Electronic Polarization of AlN Nanotubes: A First-Principles Study Using Wannier Functions
   Shoichiro Saito, Tadashi Ota, Jun Otsuka, and Tomoya Ono
   Journal of Computational and Theoretical Nanoscience 6, 2624-2628 (2009)
8. Biorthogonal linear-scaling approach for the transcorrelated method
   Masashi Kojo and Kikuji Hirose
   Journal of Computational and Theoretical Nanoscience 6, 2567-2575 (2009)
9. Real-Space Calculation Procedures for Electron Transport Properties of Nanostructures-Overbridging Boundary-Matching Method and Impulse-Response Method
   Tomoya Ono, Kikuji Hirose, and Hidekazu Goto
   Journal of Computational and Theoretical Nanoscience 6, 1789-1807 (2009)
10. 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)
11. First-principles path-integral renormalization-group method for Coulombic many-body systems
    Masashi Kojo and Kikuji Hirose
    Phys. Rev. A 80, 42515 (2009)
12. 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)
13. Theoretical investigation of the electronic structure of the Alq3/Mg interface
    S. Yanagisawa, Y. Morikawa
    Condens. Matter 21, 064247-1-6 (2009)
14. 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)
15. 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)
16. 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)
17. 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

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. Leakage current through Si/SiO2 interface
    Tomoya Ono
    The 12th Asian Workshop On First-Principles Electronic Structure Calculations, 2009年10月, Beijing, China
17. 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
18. 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
19. 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
20. 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
21. 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
22. 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
23. 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
24. 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
25. 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

Domestic

1. 界面におけるナノスケールプロセスの第一原理シミュレーション
   森川良忠
   スーパーコンピュータワークショップ2009「次世代理論化学の新展開と超並列計算への挑戦」, 2009年2月, 自然 科学研究機構（岡崎)
2. 第一原理計算による酸化ゲルマニウムの電子状態と結晶構造
   齊藤正一朗, 広瀬喜久治, 小野倫也
   日本物理学会2009年春季大会, 2009年3月, 立教学院
3. 第一原理分子動力学シミュレーションによる水素終端Si表面上への反応前駆体衝突時の反応解析
   稲垣耕司, 安武潔, 広瀬喜久治
   日本物理学会2009年春季大会, 2009年3月, 立教学院
4. 第一原理計算によるフラーレンポリマーの金属的特性の解明
   北島秀樹, 後藤英和, 広瀬喜久治, 小野倫也
   日本物理学会2009年春季大会, 2009年3月, 立教学院
5. 実空間差分法に基づく時間依存密度汎関数理論を用いた時間発展計算プログラムの開発と応用
   古山健介, 稲垣耕司, 広瀬喜久治, 後藤英和
   日本物理学会2009年春季大会, 2009年3月, 立教学院
6. Pt-グラフェン間の相互作用に対する欠陥や添加物の効果
   岡崎一行, 森川良忠, 田中真悟, 香山正憲
   日本物理学会第64回年次大会, 2009年3月,
7. 燃料電池の電極反応シミュレーション
   森川良忠
   エネルギー科学における多階層連結コンピューティング, 2009年5月, 国際高等研(京都)
8. 第一原理計算によるGe/GeO2界面の酸化メカニズムの解明
   齊藤正一朗, 細井卓治, 渡部平司, 小野倫也
   応用物理学会2009年秋季大会, 2009年9月, 富山大学
9. ナノスケール伝導現象—第一原理計算からのアプローチ—
   小野倫也
   日本物理学会2009年秋季大会, 2009年9月, 熊本大学
10. 低速Hラジカル照射下におけるSi(001)2×1表面H被覆率の第一原理計算
    稲垣耕司, 金井良太, 広瀬喜久治, 安武潔
    日本物理学会2009年秋季大会, 2009年9月, 熊本大学
11. PIRG法に基づくクーロン多体系の第一原理計算手法の開発
    古城仁士, 広瀬喜久治
    日本物理学会2009年秋季大会, 2009年9月, 熊本大学
12. 第一原理計算による二次元BNC構造のスピン依存量子輸送特性の解明
    太田督, 広瀬喜久治, 小野倫也
    日本物理学会2009年秋季大会, 2009年9月, 熊本大学
13. 第一原理計算による色素増感型太陽電池の新色素設計手法のためのプログラム開発
    古山健介, 稲垣耕司, 広瀬喜久治, 後藤英和
    日本物理学会2009年秋季大会, 2009年9月, 熊本大学
14. Impulse-Response法によるナノ構造体の電子輸送シミュレーションIV
    佐原翔太, 広瀬喜久治, 後藤英和
    日本物理学会2009年秋季大会, 2009年9月, 熊本大学
15. 電子・原子・分子の世界のコンピュータシミュレーション
    後藤英和
    第21回中国四国伝熱セミナー概要集, 2009年9月, 愛媛大学
16. 第一原理シミュレーションによる大気圧プラズマCVD中の表面反応の解析ーSi(001)表面へのＨラジカル照射効果ー
    稲垣耕司, 金井良太, 広瀬喜久治, 安武潔
    精密工学会２００９年秋季大会, 2009年9月, 神戸大学
17. 電極界面におけるナノスケールプロセスの第一原理シミュレーション
    森川良忠
    第３０回物理化学コロキウム, 2009年9月, 日本大学(福島県郡山市)
18. 界面電気二重層の起源と理論予測
    森川良忠
    日本物理学会2009年秋季大会領域９シンポジウム, 2009年9月, 熊本大学

Paper

1. Electrode Dynamics from First Principles
   M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, T. Ikeshoji,
   J. Phys. Soc. Jpn 77, 024802-1-6 (2008)
2. 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)
3. Electric field effect on the adsorption state of methylthiolate on Au(111)
   A. Nagoya, I. Hamada, Y. Morikawa,
   e-J. Surf. Sci. and Nanotechnology 6, 99-102 (2008)
4. 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)
5. 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)
6. 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)
7. 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)
8. 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)
9. 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)
10. 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)
11. First-principles study on STM current images of C2H2-adsorbed Si(001) surface
    Yoshiyuki Egami, Tomoya Ono and Kikuji Hirose
    Surface and Interface Analysis 40, 1067-1070 (2008)
12. Path-Integral Renormalization Group Treatments for Many-Electron Systems with Long-Range Repulsive Interactions
    M.Kojo and K.Hirose
    Surface and Interface Analysis 40, 1071-1074 (2008)
13. First-principles analysis of He and H atom incidence onto hydrogen-terminated Si(001) surface
    Kouji Inagaki, Kikuji Hirose, Kiyoshi Yasutake
    Surface and Interface Analysis 40, 1088-1091 (2008)
14. Electron Transport Simulations of a Multilead System Using the Impulse Response Method
    T.Suzuki, H.Goto and K.Hirose
    Surface and Interface Analysis 40, 1113-1116 (2008)
15. First-principles study on electronic structure of fullerene polymers
    H. Kitajima, Y. Egami, H. Nakayama, K. Hirose and T. Ono
    Surface and Interface Analysis 40, 1063-1066 (2008)
16. First-principles calculation of electronic polarization of III-V nanotubes
    Jun Otsuka, Kikuji Hirose, and Tomoya Ono
    Phys. Rev. B 78, 035426 (2008)
17. First-Principles Study on Magnetic Ordering of Al Infinite Single-row Atomic Wire
    Tadashi Ota, Kikuji Hirose, and Tomoya Ono
    J. Phys.: Condens. Matter 21, 064240 (2008)

Presentation

International

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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.
7. Conductance oscillation of 5d metal atomic nanowires
   Tomoya Ono
   International Conference on Quantum Simulators and Design 2008, 2008年6月, Tokyo, Japan
8. 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
9. 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
10. 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
11. 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
12. 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
13. 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
14. 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
15. 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
16. 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
17. 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
18. 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
19. 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
20. 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
21. 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
22. 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
23. 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
24. 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
25. First-principles study on electron transport properties of molecules
    Tomoya Ono
    4th Handai Nanoscience and Nanotechnology International Symposium, 2008年9月, Osaka, Japan
26. 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
27. 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
28. 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
29. 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
30. 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
31. 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
32. 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
33. 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
34. 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

Domestic

1. PAW法擬ポテンシャルを用いた一次元Alワイヤーの磁気構造
   太田督, 小野倫也, 広瀬喜久治
   日本物理学会2008年秋季大会, 2008年9月, 岩手大学
2. 離散Transcorrelated法による第一原理計算
   古城仁士, 広瀬喜久治
   日本物理学会2008年秋季大会, 2008年9月, 岩手大学
3. Impulse-Response法によるナノ構造体の電子輸送シミュレーションIII
   鈴木卓, 広瀬喜久治, 後藤英和
   日本物理学会2008年秋季大会, 2008年9月, 岩手大学
4. 実空間差分法によるセルフコンシステント場における電子状態の時間発展計算
   古山健介, 稲垣耕司, 広瀬喜久治, 後藤英和
   日本物理学会2008年秋季大会, 2008年9月, 岩手大学