Development and Application of Large-scale Parallel QuantumMolecular Dynamics Simulators

• Project/Area Number: 17064009
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Osaka University
• Principal Investigator: MORIKAWA Yositada Osaka University, 産業科学研究所, 准教授 (80358184)
• Co-Investigator(Kenkyū-buntansha): SHIRAI Kouun 大阪大学, 産業科学研究所, 准教授 (60178647) ; HAMADA Ikutaro 東北大学, 原子分子材料科学高等研究機構, 助教 (80419465) ; YANAGISAWA Susumu 大阪大学, 産業科学研究科, 特任研究員 (10403007)
• Project Period (FY): 2005 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥49,300,000 (Direct Cost: ¥49,300,000); Fiscal Year 2008: ¥12,700,000 (Direct Cost: ¥12,700,000); Fiscal Year 2007: ¥12,700,000 (Direct Cost: ¥12,700,000); Fiscal Year 2006: ¥14,500,000 (Direct Cost: ¥14,500,000); Fiscal Year 2005: ¥9,400,000 (Direct Cost: ¥9,400,000)
• Keywords: 密度汎関数理論 / シミュレーション / 分子動力学法 / 表面 / 界面 / 半導体 / 計算物理 / ナノコンタクト / 半導体物性 / 表面・界面物性 / 物性理論 / 第一原理分子動力学法 / 並列計算 / 有機・金属界面 / 電気化学反応 / 燃料電池 / シリコン / ホウ素 / 不純物拡散

Research Abstract

第一原理分子動力学法プログラムSTATE (Simulation Tool for Atom TEchnology)およびOsaka-2K を開発・拡張し、それらを用いて、半導体テクノロジーやエネルギー、環境問題等で重要となる表面・界面や触媒、半導体不純物、ナノクラスター等の構造や物性を調べ、その物理的背景を明らかにするとともに、新たな物質を設計する指針を与えるための研究を行った。

Research Products

• [Journal Article] A new structure of Cu complex in Si (2009)
  • Author(s): K. Shirai, H. Yamaguchi, A. Yanase, and H. Katayama-Yoshida
  • Journal Title: J. Phys.: Condens. Matter 21 Pages: 64249-64249
  • Peer Reviewed
• [Journal Article] Theoretical investigation of the electronic structure of the Alq_3/Mg interface (2009)
  • Author(s): S. Yanagisawa and Y. Morikawa
  • Journal Title: J. Phys. : Condens. Matter 21 Pages: 64247-64247
  • Peer Reviewed
• [Journal Article] Tunnel ing dynamics of a hydroxyl group adsorbed on Cu(110) (2009)
  • Author(s): T. Kumagai, M. Kaizu, H. Okuyania, S. Hatta, T. Aruga, I. Hamada, and Y. Morikawa
  • Journal Title: Phys. Rev. B. 79 Pages: 35423-35423
  • Peer Reviewed
• [Journal Article] A new structure of Cu complex in Si (2009)
  • Author(s): K. Shirai H. Yamaguchi, A. Yanase, and H. Katayama-Yoshida
  • Journal Title: J. Phys. : Condens. Matter 21
  • Peer Reviewed
• [Journal Article] Variational density-functional perturbation theory with ultrasoft pseudopotentials (2009)
  • Author(s): I. Hamada and T. Oda, N. Suzuki, H. Katavama-Yoshida
  • Journal Title: J. Comput. Theor. Nanosci (in press)
  • Peer Reviewed
• [Journal Article] Organic/metal interfaces : from elementary electronic structure to organic electronic devices (2009)
  • Author(s): S. Yanagisawa
  • Journal Title: J. Comput, Theor. Nanosci (in press)
  • Peer Reviewed
• [Journal Article] An investigation of Material Design for Gettering (2009)
  • Author(s): K. Matsukawa, K. Shirai, and H. Katayama-Yoshida
  • Journal Title: AIP Conf. Proc (in press)
  • Peer Reviewed
• [Journal Article] Cu complex in silicon and its photoluminescence (2009)
  • Author(s): K. Shirai, H. Yamaguchi, K. Matsukawa, A. Yanase, and S. Emura
  • Journal Title: AIP Conf. Proc (in press)
  • Peer Reviewed
• [Journal Article] Calculatoin of Fermi surface and its application to Li-doped a-boron (2009)
  • Author(s): H. Dekura, K. Shirai, and A. Yanase
  • Journal Title: J. Comput. Theor. Nanosci (in press)
  • Peer Reviewed
• [Journal Article] The stable site and diffusion of impurity Cu in Si (2009)
  • Author(s): H. Yamaguchi, K. Shirai, and H. Katayama-Yoshida, and K. Matsukawa
  • Journal Title: J. Comput. Theor. Nanosci (in press)
  • Peer Reviewed
• [Journal Article] Utilization of high pressure for synthesizing superconducting semiconductors : -analysis of Ekimov's method- (2009)
  • Author(s): K. Shirai H. Dekura, and A. Yanase
  • Journal Title: Phys. Status Solidi(b) 246 Pages: 673-678
  • Peer Reviewed
• [Journal Article] 電極反応の第一原理分子動力学シミュレーション (2009)
  • Author(s): 大谷実、濱田幾太郎
  • Journal Title: 固体物理 44巻1号 Pages: 55-62
  • NAID: 40016447973
  • Peer Reviewed
• [Journal Article] Utilization of high pressure for synthesizing superconducting semiconductors : -analysis of Ekimov's method- (2009)
  • Author(s): K. Shirai and H. Dekura
  • Journal Title: Sci. and Tech. of Advanced Mater (submitted)
  • Peer Reviewed
• [Journal Article] Metallization of a-boron by hydrogen doping (2009)
  • Author(s): H. Dekura, K Shirai, and A. Yanase
  • Journal Title: J. Phys. Conference Series (submitted)
  • Peer Reviewed
• [Journal Article] Possibility of imperfections of a-boron (2009)
  • Author(s): H. Dekura, K. Shirai and A. Yanase
  • Journal Title: J. Phys. : Conference Series (submitted)
  • Peer Reviewed
• [Journal Article] Superconductivity research on boron solids and an efficient doping method (2009)
  • Author(s): K. Shirai H. Dekura, and A. Masago
  • Journal Title: J. Phys. : Conference Series (submitted)
  • Peer Reviewed
• [Journal Article] Density-functional analysis of hydrogen on Pt(111): electric field, solvent and coverage effects (2008)
  • Author(s): I. Hamada and Y. Morikawa
  • Journal Title: J. Phys. Chem. C 112 Pages: 17486-17486
  • Peer Reviewed
• [Journal Article] First-principles theoretical study of Alq3/Al interfaces: Origin of the interfacial dipole (2008)
  • Author(s): S. Yanagisawa, K.H. Lee, and Y. Morikawa
  • Journal Title: J. Chem. Phys. 128
  • Peer Reviewed
• [Journal Article] Electrode Dynamics from First Principles (2008)
  • Author(s): M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji
  • Journal Title: J. Phys. Soc. Jpn. 77 Pages: 24802-24802
  • NAID: 110006613909
  • Peer Reviewed
• [Journal Article] Electrode Dynamics from First Principles (2008)
  • Author(s): M. Otani, I. Hamada O. Sugino, Y. Morikawa. Y. Okamoto. T. Ikeshoji
  • Journal Title: J. Phys. Soc. Jpn 77
  • NAID: 110006613909
  • Peer Reviewed
• [Journal Article] Theoretical study of vacuum level shift at the C_6H_6/Al(111)interface (2008)
  • Author(s): Y. Nakano, S. Yanagisawa, and Y. Morikawa
  • Journal Title: Surf Interface Anal 40 Pages: 1059-1062
  • Peer Reviewed
• [Journal Article] Role of molecular orbitals near the Fermi level in the excitation of vibrational modes of a single molecule at the STM junction (2008)
  • Author(s): M. Ohara, Y. Kim, S. Yanagisawa, Y. Morikawa_ and M. Kawai
  • Journal Title: Phys. Rev. Lett 100
  • Peer Reviewed
• [Journal Article] Electric field effect on the adsorption state of methylthiolate on Au(111) (2008)
  • Author(s): A. Nagoya, I. Hamada, and Y. Morikawa
  • Journal Title: e-J. Surf. Sci. and Nanotechnology 6 Pages: 99-102
  • NAID: 130004439087
  • Peer Reviewed
• [Journal Article] Direa Observation of Hydrogen-Bond Exchange within a Single Water Dimer (2008)
  • Author(s): T. Kumagai, M. Kaizu, S. Hatta, H. Okuyama, T. Aruga, I. Hamada, and Y. Morikawa
  • Journal Title: Phys. Rev. Lett 100
  • Peer Reviewed
• [Journal Article] First-principles theoretical study of Alq_3/Al interfaces : Origin of the interfacial dipole (2008)
  • Author(s): S. Yanagisawa, K.H. Lee, and Y. Morikawa
  • Journal Title: J. Chem. Phys 128
  • Peer Reviewed
• [Journal Article] Density-functional analysis of hydrogen on Pt(111): electric field, solvent and coverage effects(Correction and Addition) (2008)
  • Author(s): Hamada and Y. Morikawa
  • Journal Title: J. Phys. Chem. C 112 Pages: 17486-17486
  • Peer Reviewed
• [Journal Article] Structure of the water-platinum interface-a first principles simulation under bias potential (2008)
  • Author(s): M. Otani, I. Hamada, O. Sugino, Y Morikawa, Y. Okamoto, and T. Ikeshoji
  • Journal Title: Phys Chem. Chem. Phys 10 Pages: 3609-3612
  • Peer Reviewed
• [Journal Article] The local electronic properties and formation process of titanium silicide nanostructures on Si(001)-(2x1) (2008)
  • Author(s): M. Tonomaru, T. Iida, K. Sato, S. Ohno, K. Shudo, Y. Morikawa, and M. Tanaka
  • Journal Title: J. Phys. : Condens Matter 20
  • Peer Reviewed
• [Journal Article] Water Monomer and Dimer on Cu(110)Studied Using a Scanning Tunneling Microscope (2008)
  • Author(s): T. Kumagai, M. Kaizu, H. Okuyama, S. Hatta, T. Aruga, I. Hamada, and Y Morikawa
  • Journal Title: e-J Surf Sci. Nanotech 6 Pages: 296-300
  • Peer Reviewed
• [Journal Article] Electrode Dynamics from First Principles (2008)
  • Author(s): M., Otani・I., Hamada・O., Sugino・Y., Morikawa・Y., Okamoto・T., Ikeshoji
  • Journal Title: J.Phys.Soc.Jpn. 77 Pages: 24802-24802
  • NAID: 110006613909
  • Peer Reviewed
• [Journal Article] Theoretical study of vacuum level shift at the C_6H_6/Al(111) interface (2008)
  • Author(s): Y., Nakano・S., Yanagisawa・I., Hamada・Y., Morikawa
  • Journal Title: Surface and Interface Analysis (in press).
  • Peer Reviewed
• [Journal Article] Valence control and metallization of boron by electronic doping (2007)
  • Author(s): H. Dekura, K. Shirai, and H. Katayama-Yoshida
  • Journal Title: Physica B 401-402 Pages: 702-705
  • Peer Reviewed
• [Journal Article] Control of Impurity Diffusion in Silicon by IR Laser Excitation (2007)
  • Author(s): K. Shirai, H. Yamaguchi, and H. Katayama-Yoshida
  • Journal Title: J. Phys.: Condens. Matter 19 Pages: 365207-365213
  • Peer Reviewed
• [Journal Article] Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals (2007)
  • Author(s): K. H. Lee, J.J. Yu, and Y. Morikawa
  • Journal Title: Phys. Rev. B 75
  • Peer Reviewed
• [Journal Article] Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals (2007)
  • Author(s): K.H., Lee・J.J., Yu・Y., Morikawa
  • Journal Title: Phys.Rev.B 75
  • Peer Reviewed
• [Journal Article] A First-principles Investigation on the Mechanism of Nitrogen Dissolution in the Na Flux Method (2007)
  • Author(s): M., Kawahara・F., Kawamura・M., Yoshimura・Y., Mori・T., Sasaki・S., Yanagisawa・Y., Morikawa
  • Journal Title: J.Appl.Phys. 101
  • Peer Reviewed
• [Journal Article] First-principles molecular dynamics study of Al/Alq_3 interfaces (2007)
  • Author(s): K., Takeuchi・S., Yanagisawa・Y., Morikawa
  • Journal Title: Sci.Tech.Adv.Mater 8 Pages: 191-195
  • Peer Reviewed
• [Journal Article] A first-principles study on nitrogen solubility in Na flux toward theoretical search for a novel flux for bulk GaN growth (2007)
  • Author(s): M., Kawahara・F., Kawamura・M., Yoshimura・Y., Mori・T., Sasaki・S., Yanagisawa・Y., Morikawa
  • Journal Title: J.Crystal Growth 303 Pages: 34-36
  • Peer Reviewed
• [Journal Article] A New Aspect of Heterogeneous Catalysis: Highly Reactive cis-(NO)_2 Dimer and Eley-Rideal Mechanism for NO-CO Reaction on a Co-Dimer/γ-Alumina Catalyst (2007)
  • Author(s): T., Taniike・M., Tada・R., Coquet・Y., Morikawa・T., Sasaki・Y., Iwasawa
  • Journal Title: Chem.Phys.Lett. 443 Pages: 66-70
  • Peer Reviewed
• [Journal Article] Local Electronic Properties Induced at the Molecule-Metal Interface (2007)
  • Author(s): S., Masuda・Y., Koide・M., Aoki・Y., Morikawa
  • Journal Title: J.Phys.Chem.C 111 Pages: 11747-11750
  • Peer Reviewed
• [Journal Article] Adsorption state of methylthiolate on the Au(111) surface (2007)
  • Author(s): A., Nagoya・Y., Morikawa
  • Journal Title: J.Phys.Condensed Matter 19 Pages: 365245-365245
  • Peer Reviewed
• [Journal Article] Origin of strange vibrational spectra of NO on Pt(111) surface (2007)
  • Author(s): H., Aizawa・Y., Morikawa・S., Tsuneyuki・K., Fukutani・T., Ohno
  • Journal Title: e-J.Surf.Sci.and Nanotech. 5 Pages: 122-125
  • NAID: 130004933965
  • Peer Reviewed
• [Journal Article] First-principles Molecular Dynamics Simulation of Biased Electrode/Solution Interface (2007)
  • Author(s): O., Sugino・I., Hamada・M., Otani・Y., Morikawa・T., Ikeshoji・Y., Okamoto
  • Journal Title: Surf.Sci. 601 Pages: 5237-5240
  • Peer Reviewed
• [Journal Article] Ti0_2 (110)表面の化学反応の理論的なアプローチ (2007)
  • Author(s): 森川良忠
  • Journal Title: 表面科学 28 Pages: 556-560
  • Peer Reviewed
• [Journal Article] Control of Impurity Diffusion in Silicon by IR Laser Excitation (2007)
  • Author(s): K., Shirai・H., Yamaguchi・H., Katayama-Yoshida
  • Journal Title: J.Phys.:Condens.Matter 19 Pages: 365207-365213
  • Peer Reviewed
• [Journal Article] Valence Control of a-rhombohedral Boron by Electronic Doping (2007)
  • Author(s): H., Dekura・K., Shirai・H., Katayama-Yoshida
  • Journal Title: J.Phys.:Condens.Matter 19 Pages: 365241-368548
  • Peer Reviewed
• [Journal Article] Atom relaxation of H in silicon (2007)
  • Author(s): K., Shirai・H., Dekura・H., Katayama-Yoshida
  • Journal Title: J.Phys.:Conference Series 92 Pages: 12147-12150
  • Peer Reviewed
• [Journal Article] On the elastic softening due to a vacancy in Si (2007)
  • Author(s): J., Ishisada・K., Shirai・H., Dekura・H., Katayama-Yoshida
  • Journal Title: J.Phys.:Conrerence Series 92 Pages: 12063-12066
  • Peer Reviewed
• [Journal Article] Control of impurity diffusion by IR excitations (2007)
  • Author(s): K., Shirai・H., Yamaguchi・H., Katayama-Yoshida
  • Journal Title: Physica B 401-402 Pages: 682-685
  • Peer Reviewed
• [Journal Article] Valence control and metallization of boron by electronic doping (2007)
  • Author(s): H., Dekura・K., Shirai・H., Katayama-Yoshida
  • Journal Title: Physica B 401-402 Pages: 702-705
  • Peer Reviewed
• [Journal Article] Diffusion of TM impurities in silicon (2007)
  • Author(s): K., Matsukawa・K., Shirai・H., Yamaguchi・H., Katayama-Yoshida
  • Journal Title: Physica B 401-402 Pages: 151-154
  • Peer Reviewed
• [Journal Article] Comparison of localized basis and plane-wave basis for density-functional calculations of organic molecules on metals (2007)
  • Author(s): K.H.Lee, J.J.Yu, Y.Morikawa
  • Journal Title: Phys. Rev. B 75
• [Journal Article] Ab initio material designof CN for control of DB in a-Si (2006)
  • Author(s): N. Mitsuda, K. Shirai, Y. Morikawa, H. Katayama-Yoshida
  • Journal Title: Physica B 376-377 Pages: 240-244
  • Peer Reviewed
• [Journal Article] 2Crystal stabilities of α- and β-borons (2006)
  • Author(s): A. Masago, K. Shirai and H. Katayama-Yoshida
  • Journal Title: Physical Review B 73 Pages: 104102-104102
  • Peer Reviewed
• [Journal Article] Important role of molecular permanent dipoles of Alq3/Al interface studied from first-principles (2006)
  • Author(s): S. Yanagisawa and Y. Morikawa
  • Journal Title: Chem. Phys. Lett. 420 Pages: 523-528
  • Peer Reviewed
• [Journal Article] Theoretical Investigation on the Electronic Structure of the Alq_3/Al Interface (2006)
  • Author(s): S.Yanagisawa, Y.Morikawa
  • Journal Title: Jpn. J. Appl. Phys. 45 Pages: 413-416
• [Journal Article] Important role of molecular permanent dipoles of Alq3/Al interface studied from first-principles (2006)
  • Author(s): S.Yanagisawa, Y.Morikawa
  • Journal Title: Chem. Phys. Lett. 420 Pages: 523-528
• [Journal Article] Why is Formate Synthesis Insensitive to Copper Surface Structures? (2006)
  • Author(s): G.C.Wang, Y.Morikawa, T.Matsumoto, J.Nakamura
  • Journal Title: J. Phys. Chem. B 110 Pages: 9-11
• [Journal Article] Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001) (2006)
  • Author(s): J.H.Cho, K.S.Kim, Y.Morikaw
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] Density Functional Theoretical Calculations for a Co_2/γ-Al_2O_3 Model Catalyst : Structures of the γ-Al_2O_3 Bulk and Surface and Attachment Sites for Co^<2+> Ions (2006)
  • Author(s): T.Taniike, M.Tada, Y.Morikawa, T.Sasaki, Y.Iwasawa
  • Journal Title: J. Phys. Chem. B 110 Pages: 4929-4936
• [Journal Article] Ab initio material design of CN for control of DB in a-Si (2006)
  • Author(s): N.Mitsuda, K.Shirai, Y.Morikawa, H.Katayama-Yoshida
  • Journal Title: Physica B 376-377 Pages: 240-244
• [Journal Article] Study of Interaction between Au and TiO2(110) at Low Coverage (2006)
  • Author(s): K.Okazaki-Maeda, Y.Maeda, Y.Morikawa, S.Tanaka, M.Kohyama
  • Journal Title: Mater. Trans. 47 Pages: 2663-2668
  • NAID: 130004452952
• [Journal Article] Electronic Structures of Ag and Au adsorbed on TiO_2(110) Surfaces by First-principles Calculations (2006)
  • Author(s): K.Okazaki-Maeda, Y.Morikawa, S.Ichikawa, S.Tanaka, M.Kohyama
  • Journal Title: Mater. Trans. 47 Pages: 2669-2673
  • NAID: 10019276635
• [Journal Article] Crystal stabilities of a- and b-borons (2006)
  • Author(s): A.Masago, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Phys. Rev. B 73
• [Journal Article] High-pressure properties and phase diagram of boron (2006)
  • Author(s): K.Shirai, A.Masago, H.Katayama-Yoshida
  • Journal Title: phys. stat. solidi (b) 244 Pages: 303-303
• [Journal Article] Gettering Mechanism of Transition Metals in Silicon Calculated from First Principles (2006)
  • Author(s): K.Shirai, I.Hamada, H.Katayama-Yoshida
  • Journal Title: Physica B 376-377 Pages: 224-226
• [Journal Article] Instability of graphite structure induced by excited holes (2006)
  • Author(s): H.Nakayama, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Physica B 376-377 Pages: 296-299
• [Journal Article] Theoretical Investigation on the Electronic Structure of the Alq_3/Al Interface (2006)
  • Author(s): S.Yanagisawa, Y.Morikawa
  • Journal Title: Japanese Journal of Applied Physics 45 Pages: 413-416
• [Journal Article] Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001) (2006)
  • Author(s): J.H.Cho, K.S.Kim, Y.Morikawa
  • Journal Title: Journal of Chemical Physics 124
• [Journal Article] Important role of molecular permanent dipoles of Alq_3/Al interface studied from first-principles (2006)
  • Author(s): S.Yanagisawa, Y.Morikawa
  • Journal Title: Chemical Physics Letters (In press)
• [Journal Article] Vibration Problem of H in Silicon (2006)
  • Author(s): K.Shirai, I.Hamada, H.Katayama-Yoshida
  • Journal Title: Physica B (In press)
• [Journal Article] Ab-initio Material Design for Control of DB in a-Si (2006)
  • Author(s): N.Mitsuda, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Physica B (In press)
• [Journal Article] Gettering Mechanism of Transition Metals in Silicon Calculated from First Principles (2006)
  • Author(s): K.Matsukawa, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Physica B (In press)
• [Journal Article] Instability of graphite structure induced by excited holes (2006)
  • Author(s): H.Nakayama, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Physica B (In press)
• [Journal Article] Crystal stabilities of α- and β-borons (2006)
  • Author(s): A.Masago, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Physical Review B (In press)
• [Journal Article] Energetics of Native Defects in CuAlO_2 (2006)
  • Author(s): I.Hamada, H.Katayama-Yoshida
  • Journal Title: Physica B (In press)
• [Journal Article] Stability and electronic structure of Ge(105)1x2 : A first-principles theoretical study, (2005)
  • Author(s): T.Hashimoto, Y.Morikawa, K.Terakura
  • Journal Title: Surface Science 576 Pages: 61-66
• [Journal Article] Hydrogen-induced instability of the Ge(105) surface (2005)
  • Author(s): Y.Fujikawa, T.Nagao, Y.Yamada-Takamura, T.Sakurai, T.Hashimoto, Y.Morikawa, K.Terakura
  • Journal Title: Physical Review Letters 94
• [Journal Article] Kinetic Mechanism of Methanol Decomposition on Ni(111) Surface : A Theoretical Study (2005)
  • Author(s): G.C.Wang, Y.H.Zhou, Y.Morikawa, J.Nakamura, Z.S.Cai, X.Z.Zhao
  • Journal Title: Journal of Physical Chemistry B 109 Pages: 12431-12442
• [Journal Article] Effects of stoichiometry on electronic states of Au and Pt supported on TiO_2(110) (2005)
  • Author(s): K.Okazaki, Y.Morikawa, S.Tanaka, K.Tanaka, M.Kohyama
  • Journal Title: Journal of Material Science 40 Pages: 3075-3080
• [Journal Article] Oxygen vacancy promoting catalytic dehydration of formic acid on TiO_2(110) by in situ scanning tunneling observation (2005)
  • Author(s): M.Aizawa, Y.Morikawa, Y.Namai, H.Morikawa, Y.Iwasawa
  • Journal Title: Journal of Physical Chemistry B 109 Pages: 18831-18838
• [Journal Article] Why Is Formate Synthesis Insensitive to Copper Surface Structures? (2005)
  • Author(s): G.C.Wang, Y.Morikawa, T.Matsumoto, J.Nakamura
  • Journal Title: Journal of Physical Chemistry B 110 Pages: 9-11
• [Journal Article] Pseudo Jahn-Teller Effects Observed in Eu@C_<60> (2005)
  • Author(s): S.Emura, K.Shirai, Y.Kobozono
  • Journal Title: Physica Scripta T115 Pages: 507-507
• [Journal Article] Molecular Dynamics Study of Fast Diffusion of Cu in Silicon (2005)
  • Author(s): K.Shirai, T.Michikita, H.Katayama-Yoshida
  • Journal Title: Japanese Journal of Applied Physics 44 Pages: 7760-7764
• [Journal Article] Material Design for Cu Gettering by Electronic Dopants in Silicon (2005)
  • Author(s): T.Michikita, K.Shirai, H.Katayama-Yoshida
  • Journal Title: Japanese Journal of Applied Physics 44 Pages: 7904-7906
• [Journal Article] First-principles molecular dynamics study of Al/Alq3 interfaces
  • Author(s): K.Takeuchi, S.Yanagisawa, Y.Morikawa
  • Journal Title: Sci. Tech. Adv. Mater. (In press)
• [Journal Article] A First-principles Investigation on the Mechanism of Nitrogen Dissolution in the Na Flux Method
  • Author(s): M.Kawahara, F.Kawamura, M.Yoshimura, Y.Mori, T.Sasaki, S.Yanagisawa, Y.Morikawa
  • Journal Title: J. Appl. Phys. (In press)
• [Journal Article] First-principles Molecular Dynamics Simulation of Biased Electrode/Solution Interface
  • Author(s): O.Sugino, I.Hamada, M.Otani, Y.Morikawa, T.Ikeshoji, Y.Okamoto
  • Journal Title: Surf. Sci. (In press)
• [Presentation] BC系における超伝導探索 (2009)
  • Author(s): 白井光雲, 中江伸也, 出倉春彦
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-30
• [Presentation] ダイヤモンド構造BC5の安定構造 (2009)
  • Author(s): 中江伸也, 白井光雲, 柳瀬章
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-30
• [Presentation] Li添加したα-boronの電子格子相互作用 (2009)
  • Author(s): 出倉春彦, 白井光雲, Nathalie Vast, 濱田幾太郎
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-30
• [Presentation] Rh(111)毒面に水素と共吸着した水の第一原理的研究 (2009)
  • Author(s): 濱田幾太郎, 森川良忠
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-29
• [Presentation] 第一原理計算によるベンゼン/貴金属界面の界面双極子に関する理論的研究 (2009)
  • Author(s): 豊田健治, 中野洋輔, 濱田幾太郎, Kyuho Lee, 柳澤将, 森川良忠
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-29
• [Presentation] 第一原理熱力学計算によるインテリジェント触媒の表面構造の解明 (2009)
  • Author(s): 魚住昭文, 濱田幾太郎, 森川良忠, 柳瀬章, 吉田博
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-29
• [Presentation] 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 (2009)
  • Author(s): 岡崎一行, 森川良忠, 田中真悟, 香山正憲
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-28
• [Presentation] 単分子水和反応の制御と可視化 (2009)
  • Author(s): 熊谷崇, 海津政久, 八田振一郎, 奥山弘, 有賀哲也, 濱田幾太郎, 森川良忠
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-27
• [Presentation] 電子励起原子移動によるダイマーフラーレン形成 (2009)
  • Author(s): 細谷直樹, 花岡大輔, 草部浩一, 森川良忠, 柳澤将, 吉田博
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教大学池袋キャンパス
  • Year and Date: 2009-03-27
• [Presentation] シリコン中の単原子空孔と格子ダイナミクス (2009)
  • Author(s): 石定惇, 白井光雲
  • Organizer: 日本物理学会第64回年次大会
  • Place of Presentation: 立教犬学池袋キャンパス
  • Year and Date: 2009-03-27
• [Presentation] Density-Functional Them Study of Hydrogen at the Water/Pt(111)Interface (2009)
  • Author(s): I. Hamada, Y. Morikawa
  • Organizer: 2009 WPI-AIMR Annual Workshop
  • Place of Presentation: 蔵王
  • Year and Date: 2009-03-03
• [Presentation] First-principles molecular dynamics simulations of chemical reactions at electrode surfaces (2009)
  • Author(s): Y. Morikawa
  • Organizer: Supercomputing in Solid State Physics 2009
  • Place of Presentation: 東京大学物性研究所
  • Year and Date: 2009-02-17
• [Presentation] 電極界面のナノスケールシミュレーション (2009)
  • Author(s): 森川良忠
  • Organizer: 東大生研・研究所間交流ワークショップ
  • Place of Presentation: 大阪大学
  • Year and Date: 2009-02-04
• [Presentation] Density-functional theory study of hydrogen at the water/Pt(111)interface (2009)
  • Author(s): I Hamada, Y Monkawa
  • Organizer: The 12th SANKEN International Symposium
  • Place of Presentation: 大阪大学
  • Year and Date: 2009-01-22
• [Presentation] Molecular Dynamic Study of Single Lattice Vacancy in Si (2009)
  • Author(s): J. Ishisada, K. Shirai
  • Organizer: The 12th SANKEN International Symposium
  • Place of Presentation: 大阪大学
  • Year and Date: 2009-01-22
• [Presentation] Electronic study of B-C system for superconductivity application (2009)
  • Author(s): N. Nakae, K. Shirai, A. Yanase
  • Organizer: The 12th SANKEN International Symposium
  • Place of Presentation: 大阪大学
  • Year and Date: 2009-01-22
• [Presentation] Superconductivity Research on Boron Solids (2009)
  • Author(s): K. Shirai, H. Dekura, A. Yanase
  • Organizer: The 12th SANKEN International Symposium
  • Place of Presentation: 大阪大学
  • Year and Date: 2009-01-22
• [Presentation] Theoretical investigation of the electronic structure of the Alq_3/metal interfaces (2009)
  • Author(s): S. Yanagisawa, K. Lee, Y. Morikawa
  • Organizer: The 12th SANKEN International Symposium
  • Place of Presentation: 大阪大学
  • Year and Date: 2009-01-22
• [Presentation] 界面におけるナノスケールプロセスの第一原理シュミュレーション (2009)
  • Author(s): 森川良忠
  • Organizer: 計算科学研究センター・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」
  • Place of Presentation: 自然科学研究機構 岡崎コンファレンスセンター
  • Year and Date: 2009-01-21
• [Presentation] 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 (2009)
  • Author(s): 森川良忠
  • Organizer: 針算科学研究センター・ワークションプ2009「次世代理論化学の新展開と超並列計算への挑戦」
  • Place of Presentation: 自然科学研究機槽岡崎コンファレンスセンター
  • Year and Date: 2009-01-21
• [Presentation] Alq_3と金属表面の界面に関する理論的研究 (2009)
  • Author(s): 柳澤将、森川良忠
  • Organizer: 計算科学研究センター・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」
  • Place of Presentation: 自然科学研究機構岡崎コンファレンスセンター
  • Year and Date: 2009-01-19
• [Presentation] STATE-Semによる最近の研究の進展 (2009)
  • Author(s): 森川良忠
  • Organizer: 特定領域「量子デザイン」A02班ミニワークショップ
  • Place of Presentation: 大阪大学産業科学研究所
  • Year and Date: 2009-01-16
• [Presentation] Rh(111)表面に吸着した水の密度汎関数法による研究 (2009)
  • Author(s): 濱田幾太郎
  • Organizer: 特定領域「量子デザイン」A02班ミニワークショソプ
  • Place of Presentation: 大阪大学産業科学研究所
  • Year and Date: 2009-01-16
• [Presentation] GW近似の有棚金属界面系への適用に向けて (2009)
  • Author(s): 柳澤将
  • Organizer: 特定領域「母子デザイン」A02班ミニワークショップ
  • Place of Presentation: 大阪大学産業科学研究所
  • Year and Date: 2009-01-16
• [Presentation] Osaka-2Kによる最近の研究の進展 (2009)
  • Author(s): 白井光雲
  • Organizer: 特定領域「量子デザイン」A02班ミニワークショノプ
  • Place of Presentation: 大阪大学産桑科学研究所
  • Year and Date: 2009-01-16
• [Presentation] 白金表面上における水素の第一原理的研究電場、溶媒、および被覆率効果 (2009)
  • Author(s): 濱田幾太郎
  • Organizer: 研究会「スピン軌道相互作用と物資の磁気異方性」
  • Place of Presentation: 金沢大学
  • Year and Date: 2009-01-16
• [Presentation] Theoretical investigation of the electronic structure of the Alq_3/metal interfaces (2009)
  • Author(s): S. Yanagisawa, K. Lee, Y. Morikawa
  • Organizer: The International Symposium "Simulations and Dynamics for Nanoscale and Biological Systems"
  • Place of Presentation: Takeda Hall, The University of Tokyo
• [Presentation] Rh(111)表面に水素と共吸着した水の第一原理的研究 (2008)
  • Author(s): 濱田幾太郎、森川良忠
  • Organizer: 表面・界面スペクトロスコピー2008
  • Place of Presentation: ホテルコスモスクエアー国際交流センター, 大阪
  • Year and Date: 2008-12-06
• [Presentation] Alq_3とMg表面の界面における電気二重層に関する理論的研究 (2008)
  • Author(s): 柳澤将、森川良忠
  • Organizer: 表面・界面スペクトロスコピー2008
  • Place of Presentation: ホテルコスモスクエアー国際交流センター, 大阪
  • Year and Date: 2008-12-06
• [Presentation] 第一原理熱力学計算によるインテリジェント触媒の自己再生機構の解明 (2008)
  • Author(s): 魚住昭文、濱田幾太郎、森川良忠、柳瀬章、吉田博
  • Organizer: 表面・界面スペクトロスコピー2008
  • Place of Presentation: ホテルコスモスクエアー国際交流センター, 大阪
  • Year and Date: 2008-12-05
• [Presentation] 第一原理電子状態計算による分子スイッチ機構の研究 (2008)
  • Author(s): 實宝秀幸、名兒耶彰洋、濱田幾太郎、森川良忠
  • Organizer: 表面・界面スペクトロスコピー2008
  • Place of Presentation: ホテルコスモスクエアー国際交流センター, 大阪
  • Year and Date: 2008-12-05
• [Presentation] シリコン中の単原子空孔がもたらす格子ダイナミクスへの影響 (2008)
  • Author(s): 石定惇
  • Organizer: 物性科学領域横断研究会
  • Place of Presentation: 東京大学武田先端知ビル
  • Year and Date: 2008-11-30
• [Presentation] A1q_3/Mg界面及びC_6H_6/貴金属界面の界面双極子に関する第一原理的研究 (2008)
  • Author(s): 柳澤将
  • Organizer: 有機EL討論会第7回例会
  • Place of Presentation: 金沢市文化ホール
  • Year and Date: 2008-11-20
• [Presentation] An Investigation of Material Design for Getting (2008)
  • Author(s): K. Matsukawa, K. Shirai, H Katayama-Yoshida
  • Organizer: Pacific Rim Meeting 2008
  • Place of Presentation: Hawaii, USA
  • Year and Date: 2008-10-14
• [Presentation] 第一原理電子状態計算による分子スイッチ機構め研究 (2008)
  • Author(s): 實宝秀幸、名兒耶彰洋、濱田幾太郎、森川良忠
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-23
• [Presentation] αホウ素の不純物添加による金属化 (2008)
  • Author(s): 出倉春彦、白井光雲
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-22
• [Presentation] 第一原理熱力学計算によるインテリジェント触媒の自己再生機構の解明 (2008)
  • Author(s): 魚住昭文、濱田幾太郎、柳瀬章、森川良忠、吉田博
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-22
• [Presentation] Cu(110)におけるアセチレンの環化反応 (2008)
  • Author(s): 海津政久、八田振一郎、奥山弘、有賀哲也、濱田幾太郎、森川良忠
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-22
• [Presentation] 第一原理計算によるシリコン中原子空孔の弾性への影響の研究 (2008)
  • Author(s): 石定惇、白井光雲、柳瀬章
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-21
• [Presentation] 原子空孔における弾性定数の温度変化のモデル計算 (2008)
  • Author(s): 白井光雲、石定惇、柳瀬章
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-21
• [Presentation] 単分子異性化反応のトンネルダイナミクス (2008)
  • Author(s): 熊谷崇、海津政久、八田振一郎、奥山弘、有賀哲也、濱田幾太郎、森川良忠
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-21
• [Presentation] Ekimovの高圧を使ったBドープダイヤモンド作成の解析 (2008)
  • Author(s): 白井光雲、出倉春彦
  • Organizer: 日本物理学会2008年秋季大会
  • Place of Presentation: 岩手大学
  • Year and Date: 2008-09-20
• [Presentation] First-principles molecular dynamics simulation of H adsorption at the water/Pt(111) (2008)
  • Author(s): Y. Morikawa, I. Hamada, T. Ikeshoji, Y. Okamoto, M. Otani, and O. Sugino
  • Organizer: Interface", 59th Annual Meeting of the International Society of Electrochemistry
  • Place of Presentation: Seville, Spain
  • Year and Date: 2008-09-09
• [Presentation] First-principles molecular dynamics simulation of H adsorption at the water/Pt(111)interface (2008)
  • Author(s): Y. Morikawa, I. Hamada, T. Ikeshoji, Y. Okamoto, M. Otani, and O. Sugino
  • Organizer: 59th Annual Meeting of the International Society of Electrochemistry
  • Place of Presentation: Seville, Spain
  • Year and Date: 2008-09-09
• [Presentation] A new doping method to semiconducting boron for superconductivity application (2008)
  • Author(s): IC Shirai, H. Dekura
  • Organizer: 16th International Symposium on Boron, Borides and Related Materials(ISBB2008)
  • Place of Presentation: 島根
  • Year and Date: 2008-09-09
• [Presentation] Metallization of α-boron for superconductive material (2008)
  • Author(s): H. Dekura, K. Shirai
  • Organizer: 16th International Symposium on Boron, Borides and Related Materials(ISBB2008)
  • Place of Presentation: 島根
  • Year and Date: 2008-09-09
• [Presentation] Possibility of defeat in α-boron (2008)
  • Author(s): H. Dekura, K. Shirai
  • Organizer: 16th International Symposium on Boron, Borides and Related Materials(ISBB2008)
  • Place of Presentation: 島根
  • Year and Date: 2008-09-09
• [Presentation] シリコン中のCu不純物の挙動 (2008)
  • Author(s): 白井光雲、松川和人、山口宏信
  • Organizer: 第69回応用物理学会学術講演会
  • Place of Presentation: 中部大学(愛媛)
  • Year and Date: 2008-09-05
• [Presentation] 3d遷移金属のゲッタリング・マテリアル・デザイン (2008)
  • Author(s): 松川和人、服部信美、村上英一、白井光雲、吉田博
  • Organizer: 第69回応用物理学会学術講演会
  • Place of Presentation: 中部大学(愛媛)
  • Year and Date: 2008-09-05
• [Presentation] Cu complex in silicon and its photoluminescence (2008)
  • Author(s): K. Shirai, H. Yamaguchi, K. Matsukawa, A. Yanase, and S. Emura
  • Organizer: International Conference on the Physics of Semiconductors2008 (ICPS2008)
  • Place of Presentation: Riocentro, Brazil.
  • Year and Date: 2008-07-31
• [Presentation] Cu complex in silicon and its photoluminescence (2008)
  • Author(s): K. Shirai, H. Yamaguchi, K. Matsukawa, A. Yanase, and S. Emura
  • Organizer: International Conference on the Physics of Semiconductors 2008(ICPS2008)
  • Place of Presentation: Riocentro, Brazil
  • Year and Date: 2008-07-31
• [Presentation] An Investigation of Material Design for Gettering (2008)
  • Author(s): K. Matsukawa, K. Shirai, and H. Katayama-Yoshida
  • Organizer: International Conference on the Physics of Semiconductors 2008(ICPS2008)
  • Place of Presentation: Riocentro, Brazil
  • Year and Date: 2008-07-29
• [Presentation] Utilization of high pressure for synthesizing superconducting semiconductors:-analysis of Ekimov's method (2008)
  • Author(s): K. Shirai, H. Dekura, and A. Yanase
  • Organizer: 13thHigh Pressure Semiconductor Physics (HPSP13),
  • Place of Presentation: Hotel Luzeiros, Brazil
  • Year and Date: 2008-07-25
• [Presentation] Utilization of high pressure for synthesizing superconducting semiconductors : -analysis of Ekimov's method (2008)
  • Author(s): K. Shirai, H. Dekura, and A. Yanase
  • Organizer: 13th High Pressure Semiconductor Physics(HPSP13)
  • Place of Presentation: Hotel Luzeiros, Brazil
  • Year and Date: 2008-07-25
• [Presentation] Utilization of high pressure for synthesizing superconductivity in semiconductors : -analysis of Ekimov's method (2008)
  • Author(s): K. Shirai
  • Organizer: International Workshop on Superconductivity in Diamond and Related Materials 2008
  • Place of Presentation: NIMS
  • Year and Date: 2008-07-07
• [Presentation] Alq_3と金属表面からなる界面の原子構造と電子状態の第一原理的研究 (2008)
  • Author(s): 柳澤将、森川良忠
  • Organizer: 平成20年度第一回特定領域「ナノリンクの電気伝導」領域会議
  • Place of Presentation: 函館
  • Year and Date: 2008-07-03
• [Presentation] MD simulation of phonon decay processes (2008)
  • Author(s): K. Shirai, H. Dekura, J. Ishisada
  • Organizer: The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-06
• [Presentation] First-principles theoretical study of Alq^3/Al interfaces : Origin of the interfacial dipole (2008)
  • Author(s): S. Yanagisawa, K. Lee, Y. Morikawa
  • Organizer: The 1st International Conference of the Grand Challenge to Nekt-Generation Integrated Nanoscience
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-06
• [Presentation] Density functional theoretical study of hydrogen on Pt(111)in an electrochemical environment (2008)
  • Author(s): I. Hamada, Y. Morikawa
  • Organizer: The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-05
• [Presentation] Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces (2008)
  • Author(s): Y. Morikawa, H. Jippou, A. Nagoya, I. Hamada
  • Organizer: The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-05
• [Presentation] Density functional theoretical study of hydrogen on Pt(111) in an electochemical environment (2008)
  • Author(s): I. Hamada, Y. Morikawa
  • Organizer: International Conference on Quantum Simulators and Design 2008 (QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-03
• [Presentation] Density functional theoretical study of hydrogen on Pt(111)in an ekectochemical environment (2008)
  • Author(s): I. Hamada, Y. Morikawa
  • Organizer: International Conference on Quantum Simulators and Design 2008(QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-03
• [Presentation] First-principles theoretical study of Alq3 on Al and Mg surfaces (2008)
  • Author(s): S. Yanagisawa, K. Lee, and Y. Morikawa
  • Organizer: International Conference on Quantum Simulators and Design 2008 (QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-02
• [Presentation] Metallization of α boron doped with hydrogen (2008)
  • Author(s): H. Dekura and K. Shirai
  • Organizer: International Conference on Quantum Simulators and Design 2008(QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-02
• [Presentation] A new structure of Cu complex in Si (2008)
  • Author(s): H. Yamaguchi, K. Shirai, A. Yanase, and H. K. Yoshida
  • Organizer: International Conference on Quantum Simulators and Design 2008(QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-02
• [Presentation] First-principles theoretical study of A1_<q3> on Al and Mg surfaces (2008)
  • Author(s): S. Yanagisawa, K. Lee, and Y. Morikawa
  • Organizer: International Conference on Quantum Simulators and Design 2008(QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-02
• [Presentation] Molecular dynamic study of vacancy in Si (2008)
  • Author(s): J. Ishisada, K. Shirai, and A. Yanase
  • Organizer: International Conference on Quantum Simulators and Design 2008(QSD2008)
  • Place of Presentation: 日本科学未来館(東京)
  • Year and Date: 2008-06-01
• [Presentation] ベンゼン/金属、ペンタセン/金属界面における界面電気二重層の理論的研究 (2008)
  • Author(s): 中野洋輔, 濱田幾太郎, 柳澤 将, 森川良忠
  • Organizer: 応用物運学会2008年春季 第55回応用物理学関係連合講演会
  • Place of Presentation: 日本大学理工学部
  • Year and Date: 2008-03-28
• [Presentation] Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces (2008)
  • Author(s): Y. Morikawa, H. Jippou, A. Nagoya, I. Hamada
  • Organizer: The 4th edition of the international workshop on "Electronic Structure and Processes at Molecular-Based Interfaces" (ESPMI IV)
  • Place of Presentation: Princeton University, USA.
• [Presentation] Electric Field Effect on the Atomic Geometries and Electronic Structures of Adsorbed Molecules on Metal Surfaces (2008)
  • Author(s): Y. Morikawa, H. Jippou, A. Nagoya, I. Hamada
  • Organizer: The 4th edition of the international workshop on "Electronic Structure and Processes at Molecular-Based Interfaces"(ESPMI IV)
  • Place of Presentation: Princeton University, USA
• [Presentation] Density-functional theoretical study of hydrogen on Pt(111)in an electrochemical environment (2008)
  • Author(s): I. Hamada, Y. Morikawa
  • Organizer: 59th Annual Meeting of the International Society of Electrochemistry
  • Place of Presentation: Seville, Spain
• [Presentation] First principles Simulations on Structure of the Water/Pt Interface under Negative Potential (2008)
  • Author(s): M. Otani, I. Hamada, T. Ikeshoji, Y. Morikawa, Y. Okamoto, O. Sugino
  • Organizer: 59th Annual Meeting of the International Society of Electrochemistry
  • Place of Presentation: Seville, Spain
• [Presentation] First-principles theoretical study of Alga on Al and Mg surfaces (2007)
  • Author(s): S., Yanagisawa・K., Lee・Y., Morikawa
  • Organizer: The 10th Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Hiroshima Univ.
  • Year and Date: 2007-10-30
• [Presentation] 赤外光励起による半導体中不純物の拡散制御(Contro of impurity diffusion by lRexcitation) (2007)
  • Author(s): 白井光雲
  • Organizer: 第11回Spring-8シンポジウム
  • Place of Presentation: SPring-8
  • Year and Date: 2007-10-30
• [Presentation] First-principles molecular dynamics simulations of electrochemical reactions at the water/Pt(111) interface (2007)
  • Author(s): I., Hamada・M., Otani・Y., Morikawa・O., Sugino・Y., Okamoto・T., Ikeshoji
  • Organizer: The 10th Asian Workshop on First-Principles Electronic Structure Calculations
  • Place of Presentation: Hiroshima Univ.
  • Year and Date: 2007-10-29
• [Presentation] 第一原電子状態理論による有機子/金属における界面電気二重層の研究 (2007)
  • Author(s): 中野洋輔, 柳澤将, 濱田幾太郎, 森川良忠
  • Organizer: 日本物理学会第62回年次大会
  • Place of Presentation: 北海道大学
  • Year and Date: 2007-09-21
• [Presentation] Control of impurity diffusion by IR excitations (2007)
  • Author(s): K., Shirai・H., Yamaguchi・H., Katayama-Yoshida
  • Organizer: 24th International Conference on Defects in Semiconductors(ICDS-24)
  • Place of Presentation: Albuquerque, USA
  • Year and Date: 2007-07-26
• [Presentation] Diffusion of TM impurities in sillicon (2007)
  • Author(s): K., Matsukawa・K., Shirai・H., Yamguchi・H., Katayama-Yoshida
  • Organizer: 24th International Conference on Defects in Semiconductors(ICDS-24)
  • Place of Presentation: Albuquerque, USA
  • Year and Date: 2007-07-24
• [Presentation] Valence control and metallization of boron by electronic doping (2007)
  • Author(s): H., Dekura・K., Shirai・H., Katayama-Yoshida
  • Organizer: 24th International Conference on Defects in Semiconductors(ICDS-24)
  • Place of Presentation: Albuquerque, USA
  • Year and Date: 2007-07-23
• [Presentation] Atom relaxation of H in silicon (2007)
  • Author(s): K., Shirai・H., Dekura・H., Katayama-Yoshida
  • Organizer: 12th International Conference on Phonon Scattering in Condensed Matter
  • Place of Presentation: Paris
  • Year and Date: 2007-07-15
• [Presentation] On the elastic softening due to a vacancy in Si (2007)
  • Author(s): J., Ishisada・K., Shirai・H., Dekur・H., Katavama-Yoshida
  • Organizer: 12thInternational Conference on Phonon Scattering in Condensed Matter
  • Place of Presentation: Paris
  • Year and Date: 2007-07-15
• [Presentation] Control of Impurity Diffusion in Silicon by IR Laser Excitation (2006)
  • Author(s): K. Shirai, H. Yamaguchi, and H. Katayama-Yoshida
  • Organizer: Proc. International Conference on Quantum Simulators and Design
  • Place of Presentation: 広島
  • Year and Date: 2006-12-04
• [Presentation] Atom relaxation of H in silicon (2006)
  • Author(s): K. Shirai, and H. Katayama-Yoshida
  • Organizer: Proc. 28th Int. Conf. Physics of Semiconductors, Vienna
  • Place of Presentation: Vienna, Austria
  • Year and Date: 2006-07-24
• [Book] 計算機マテリアルデザイン入門 (2005)
  • Author(s): 笠井秀昭, 赤井久純, 吉田博編, 赤井久純, 森川良忠, 他12名執筆
  • Total Pages: 397
  • Publisher: 大阪大学出版会