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Theoretical study on nano-physics of the interfaces between the molecular bridge and the electrode surfaces

Research Project

Project/Area Number 22510107
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Nanostructural science
Research InstitutionOsaka University

Principal Investigator

NAKANISHI Hiroshi  大阪大学, 工学研究科, 助教 (40237326)

Co-Investigator(Kenkyū-buntansha) KASAI Hideaki  大阪大学, 工学研究科, 教授 (00177354)
Project Period (FY) 2010 – 2012
Project Status Completed (Fiscal Year 2012)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2010: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Keywordsナノ構造物性 / 分子性架橋 / 接合界面 / 第一原理計算 / ナノ物性 / ナノコンタクト / 分子エレクトロニクス / 計算機マテリアルデザイン / ポルフィリン
Research Abstract

We investigated the nano-physics of the interfaces between the molecular bridge and the electrode surfaces with the aid of the first-principles simulations, and design the interface structure to developing the molecular bridge devices. In the preferred interface structure, the bridge molecule is terminated by the nitride atoms, whose coordination positions face the titanium electrode surface.

Report

(4 results)
  • 2012 Annual Research Report   Final Research Report ( PDF )
  • 2011 Annual Research Report
  • 2010 Annual Research Report
  • Research Products

    (255 results)

All 2013 2012 2011 2010 Other

All Journal Article (51 results) (of which Peer Reviewed: 51 results,  Acknowledgement Compliant: 4 results) Presentation (191 results) (of which Invited: 3 results) Book (6 results) Remarks (2 results) Patent(Industrial Property Rights) (5 results)

  • [Journal Article] Computational mechanistic study of borohydride electrochemical oxidation on Au3Ni(111)2013

    • Author(s)
      Ryan Lacdao Arevalo, Mary Clare Sison Escano, Hideaki Kasai
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 117 Issue: 8 Pages: 3818-3825

    • DOI

      10.1021/jp311904k

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Dihydride Structures of Deuterium on Germanium (001) Surfaces2013

    • Author(s)
      Abdulla Sarhan, Ong Yi Ching, Hiroshi Nakanishi, Katsuyuki Fukutani, Hideaki Kasai
    • Journal Title

      Journal of Applied Physics

      Volume: 113 Issue: 2 Pages: 023703-023703

    • DOI

      10.1063/1.4774097

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Structure and stability of borohydride on Au(111) and Au3M(111) (M = Cr, Mn, Fe, Co, Ni) surfaces2013

    • Author(s)
      Ryan Lacdao Arevalo, Mary Clare Sison Escano, Andrew Yu-Sheng Wang, Hideaki Kasai
    • Journal Title

      Dalton Transactions

      Volume: 43(3) Issue: 3 Pages: 770-775

    • DOI

      10.1039/c2dt32226a

    • NAID

      120005568362

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Adsorption of formaldehyde and formyl intermediates on Pt, PtRu-, and PtRuMo-alloy surfaces: A density functional study2013

    • Author(s)
      Wahyu Tri Cahyanto, Ganes Shukri, Mohammad Kemal Agusta, Hideaki Kasai
    • Journal Title

      Applied Surface Science

      Volume: 266 Pages: 405-409

    • DOI

      10.1016/j.apsusc.2012.12.046

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Effects of Hindered Rotation on H_2 Nuclear Spin Conversion on Ag(111)2013

    • Author(s)
      Yuji Kunisada, Hideaki Kasai
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 82 Issue: 2 Pages: 023601-023605

    • DOI

      10.7566/jpsj.82.023601

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular oxygen adsorption on ferromagnetic platinum2013

    • Author(s)
      Mary Clare Sison Escano, Nguyen Tien Quang, Hideaki Kasai
    • Journal Title

      Chemical Physics Letters

      Volume: 555 Pages: 125-125

    • DOI

      10.1016/j.cplett.2012.10.091

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Adhitya Gandaryus Saputro, Hideaki Kasai, A first principle study on Zinc-porphyrin interaction with O2 in Zinc-Porphyrin(Oxygen) complex2012

    • Author(s)
      Febdian Rusydi, Mohammad Kemal Agusta
    • Journal Title

      Jounal of Physical Society of Japan

      Volume: 81巻 Issue: 12 Pages: 124301-12

    • DOI

      10.1143/jpsj.81.124301

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on hydrazine chemisorption on transition metal surfaces2012

    • Author(s)
      Mohammad Kemal Agusta, Hideaki Kasai
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 81 Issue: 12 Pages: 124705-14

    • DOI

      10.1143/jpsj.81.124705

    • NAID

      40019525254

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] First principles calculation on the adsorption of water on lithium-montmorillonite (Li-MMT)2012

    • Author(s)
      Triati Dewi Kencana Wungu, Mohammad Kemal Agusta, Adhitya Gandaryus Saputro, Hermawan Kresno Dipojono, Hideaki Kasai
    • Journal Title

      Journal of Physics Condensed Matter

      Volume: 24巻 Issue: 47 Pages: 475506-475506

    • DOI

      10.1088/0953-8984/24/47/475506

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Electron-Vibron Interaction Effects on Scanning Tunneling Microscopy Current through Melamine Adsorbed on Cu(100)2012

    • Author(s)
      Abdulla Sarhan, Mamoru Sakaue, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 81 Issue: 10 Pages: 10471-8

    • DOI

      10.1143/jpsj.81.104711

    • NAID

      210000109743

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Realization of the Switching Mechanism in Resistance Random Access Memory (RRAMTM) Devices: Structural and Electronic Properties Affecting Electron Conductivity in Halfnium Oxide-Electrode2012

    • Author(s)
      Susan Menez Aspera, Hideaki Kasai, Hirofumu Kishi, Nobuyoshi Awaya, Shigeo Ohnishi, Yukio Tamai
    • Journal Title

      Journal of Electronic Materials

      Volume: 42巻 Issue: 1 Pages: 143-150

    • DOI

      10.1007/s11664-012-2270-8

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] A theoretical study of the reactivity of Cu2O(111) surfaces: the case of NO dissociation2012

    • Author(s)
      Hirofumi Kishi, Allan Abraham Bustria Padama, Ryan Lacdao Arevalo, Joaquin Lorenzo Valmoria Moreno, Hideaki Kasai, Masahi Taniguchi, Mari Uenishi, Hirohisa Tanaka, Yasuo Nishihata
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 24 Issue: 26 Pages: 262001-262001

    • DOI

      10.1088/0953-8984/24/26/262001

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Study of NO Oxidation Reaction over the Pt Cluster Supported on γAl2O3(111) surface2012

    • Author(s)
      Hirofumi Kishi, Ferensa Oemry, Tien Quang Nguyen, Shinichi Kunikata, Hiroshi Nakanishi, Hideaki Kasai, Hiroyoshi Maekawa, Kazuo Osumi
    • Journal Title

      Current Applied Physics

      Volume: 12 Pages: S110-S114

    • DOI

      10.1016/j.cap.2012.05.003

    • Related Report
      2012 Annual Research Report 2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio Investigation of Hydrogen Atom Adsorption and Absorption on Pd(110) Surface2012

    • Author(s)
      Allan Abraham B. Padama, Hideaki Kasai, Yogi Wibisono Budhi, Nelson B. Arboleda, Jr.
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 2 Issue: 11 Pages: 114705-114705

    • DOI

      10.1143/jpsj.81.114705

    • NAID

      40019484380

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of structural and electronic properties of Pr2NiO4 through first-principles calculation2012

    • Author(s)
      Susan Menez Aspera, Mamoru Sakaue, Triati Dewi Kencana Wungu, Musa Alaydrus, Tran Phan Thuy Linh, Hideaki Kasai, Motohiro Nakanishi, Tatsumi Ishihara
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 24 Issue: 40 Pages: 405504-405504

    • DOI

      10.1088/0953-8984/24/40/405504

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Density Functional Theory Study on the Origin of Lithium-Montmorillonite's Conductivity at Low Water Content: A First Investigation2012

    • Author(s)
      Triati Dewi Kencana Wungu, Febdian Rusydi, Hermawan Kresno Dipojono, Hideaki Kasai
    • Journal Title

      Solid State Communication

      Volume: 152 Issue: 19 Pages: 1862-1866

    • DOI

      10.1016/j.ssc.2012.06.020

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A theoretical study of the structure and stability of borohydride on 3d transition metals2012

    • Author(s)
      Ryan Lacdao Arevalo, Mary Clare Escano, Elod Gyenge, Hideaki Kasai
    • Journal Title

      Surface Science

      Volume: 606 Issue: 23-24 Pages: 1954-1959

    • DOI

      10.1016/j.susc.2012.08.004

    • NAID

      120005568361

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles study on oxygen ion conduction of La2GeO5 based on the density functional theory2012

    • Author(s)
      Mamoru Sakaue, Wahyu Tri Cahyanto, Triati Dewi Kencana Wungu, Susan Menez Aspera, Kuniyuki Miwa, Hirofumi Kishi, Shinichi Kunikata, Hiroshi Nakanishi
    • Journal Title

      Journal of Physics: Conference Series

      Volume: 379 Pages: 12012-12012

    • DOI

      10.1088/1742-6596/379/1/012012

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ferromagnetic Nanostructures of Oxygen on Ag(111)2012

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Journal Title

      Journal of Physics : Conference Series

      Volume: 379 Pages: 12013-12013

    • DOI

      10.1088/1742-6596/379/1/012013

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First principles study of ortho-para H_2 conversion on the O_2(0.25 ML)/Ag(111) system2012

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Journal Title

      Current Applied Physics

      Volume: 12 Pages: 115-115

    • DOI

      10.1016/j.cap.2012.04.017

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] NO dissociation on Cu(111) and Cu2O(111) surfaces: a density functional theory based study2012

    • Author(s)
      Allan Abraham Padama, Hirofumi Kishi, Ryan Arevalo, Joaquin Moreno, Hideaki Kasai, Masashi Taniguchi, Mari Uenishi, Hirohisa Tanaka, Yasuo Nishihata
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 24 Issue: 17 Pages: 175005-175005

    • DOI

      10.1088/0953-8984/24/17/175005

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional theory-based analysis of O2 molecular interaction with the tr-s-triazine-based graphitic carbon nitride2012

    • Author(s)
      Susan Menez Aspera, Hideaki Kasai, Hiroyuki Kawai
    • Journal Title

      Surface Science

      Volume: 606 Issue: 11-12 Pages: 892-901

    • DOI

      10.1016/j.susc.2012.01.011

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reactivity descriptors of borohydride interaction on metal surfaces2011

    • Author(s)
      Mary Clare Sison Escano, Elod Gyenge, Ryan Arevalo, Hideaki Kasai
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 115 Issue: 40 Pages: 19883-19883

    • DOI

      10.1021/jp207768e

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Controllability of Electrical Conductivity by Oxygen Vacancies and Charge Carrier Trapping at Interface between CoO and Electrodes2011

    • Author(s)
      Hirofumi Kishi, Abdulla Ali Abdulla Sarhan, Mamoru Sakaue, Susan Menez Aspera, Melanie Yadao David, Hiroshi Nakanishi, Hideaki Kasai, Yukio Tamai1, Shigeo Ohnishi, Nobuyoshi Awaya
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50巻 Issue: 7R Pages: 71101-7

    • DOI

      10.1143/jjap.50.071101

    • NAID

      210000070817

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Absorption of Lithium in Montmorillonite: A Density Functional Theory (DFT) Study2011

    • Author(s)
      Triati Dewi Kencana Wungu, Susan Menez Aspera, Melanie Yadao David, Hermawan Kresno Dipojono, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: 11巻 Issue: 4 Pages: 2793-2801

    • DOI

      10.1166/jnn.2011.3913

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional theory study on the interaction of O2 molecule with Cobalt-(6)Pyrrole clusters2011

    • Author(s)
      Hermawan Kresno Dipojono, Adhitya Gandaryus Saputro, Susan Menez Aspera, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50巻 Issue: 5R Pages: 55702-7

    • DOI

      10.1143/jjap.50.055702

    • NAID

      210000070459

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular and electronic tuning of Si/CNT hybrid system2011

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50巻 Issue: 4R Pages: 45701-6

    • DOI

      10.1143/jjap.50.045701

    • Related Report
      2012 Final Research Report 2011 Annual Research Report 2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydronium Adsorption on OOH Precovered Pt(111) Surface: Effects of Electrode Potential2011

    • Author(s)
      Do Ngoc Son, Bach Thanh Cong, and Hideaki Kasai
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: Vol.11 Issue: 4 Pages: 2983-2989

    • DOI

      10.1166/jnn.2011.3903

    • Related Report
      2012 Final Research Report 2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nitric Oxide adsorption effects on metal phthalocyanines2011

    • Author(s)
      Tien Quang Nguyen, Mary Clare Escano, Hideaki Kasai
    • Journal Title

      Journal of Physical Chemistry B

      Volume: 79巻 Issue: 31 Pages: 10017-10021

    • DOI

      10.1021/jp1035426

    • Related Report
      2012 Final Research Report 2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?2011

    • Author(s)
      M.K.Agusta, W.A.Dino, M.David, H.Nakanishi, H.Kasai
    • Journal Title

      Surface Science

      Volume: Vol.605 Issue: 15-16 Pages: 1347-1353

    • DOI

      10.1016/j.susc.2011.04.029

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Favorable pathway of O_2 dissociative adsorption on a single platinum a datom coated on gamma-alumina (111) surface : a density functional theory study2011

    • Author(s)
      Wahyu Tri Cahyanto, Ferensa Oemry, Allan Abraham B.Padama, Mamoru Sakaue, Rachid Belkada, Susan M.Aspera, Masahiro Chikaishi, Shinichi Kunikata, Hiroshi Nakanishi, Hideki Kasai, Hiroyoshi Maekawa, Kazuo Osumi, Yoshihisa Tashiro
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50 Issue: 10R Pages: 105602-105602

    • DOI

      10.1143/jjap.50.105602

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of band gap formation in graphene by Si impurities : local bonding interaction rules2011

    • Author(s)
      Mary Clare Sison Escano, Nguyen Tien Quang, Hideaki Kasai
    • Journal Title

      Chemical Physics Letters

      Volume: 85 Issue: 1-3 Pages: 515-515

    • DOI

      10.1016/j.cplett.2011.08.087

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pt(111)-Alloy Surfaces for Non-Activated OOH Dissociation2011

    • Author(s)
      W.Cahyanto, M.C.Escano, H.Kasai, R.L.Arevalo
    • Journal Title

      e-Journal of Surface Science and Nanotechnology

      Volume: 9 Pages: 352-356

    • DOI

      10.1380/ejssnt.2011.352

    • NAID

      130004439292

    • ISSN
      1348-0391
    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Forced unsteady state operation to improve H2 permeability through Pd–Ag membrane during start-up2011

    • Author(s)
      Y.W.Budhi, I.Noezar, F.Aldiansyah, P.V.Kemala, A.A.B.Padama, h.Kasai, Subagjo
    • Journal Title

      International Journal of Hydrogen Energy

      Volume: Vol.36 Issue: 23 Pages: 15372-15381

    • DOI

      10.1016/j.ijhydene.2011.08.110

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Surface magnetism in O_2 dissociation2011

    • Author(s)
      Fuji Kunisada, Mary Clare Sison Escano, Hideaki Kasai
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: 23 Issue: 39 Pages: 394207-394207

    • DOI

      10.1088/0953-8984/23/39/394207

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First Principles Study on the Adsorption and Dehydrogenation of Borohydride on Mn(111)2011

    • Author(s)
      Ryan L.Arevalo, Mary Clare S.Escano, Hideaki Kasai
    • Journal Title

      e-Journal of Surface Science and Nanotechnology

      Volume: 9 Pages: 257-264

    • DOI

      10.1380/ejssnt.2011.257

    • NAID

      130004934146

    • ISSN
      1348-0391
    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A First Principles Study of O_2/Ag(111)-Adsorption and Magnetic Properties-2011

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 80 Issue: 8 Pages: 084605-084605

    • DOI

      10.1143/jpsj.80.084605

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Lithium Absorption at Tetrahedral Site and Isomorphic Substitution on Montmorillonite Properties : A Density Functional Theory Study2011

    • Author(s)
      Triati Dewi Kencana Wungu, Wilson Agerico Dino, Hermawan Kresno Dipojono, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50 Issue: 5R Pages: 055701-055701

    • DOI

      10.1143/jjap.50.055701

    • NAID

      40018812644

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular and Electronic Tuning of Si/Carbon Nanotube Hybrid System2011

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 50 Issue: 4R Pages: 045101-045101

    • DOI

      10.1143/jjap.50.045101

    • NAID

      40018800886

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-principles Investigation on Ionization Strength, Volume Expansion, and Water Rotational Rigidity of Small Water Cluster Systems Formed around Sodium(I), Calcium(II), and Iron(II) Ions2011

    • Author(s)
      Handoko Setyo Kuncoro, Mamoru Sakaue, Hiroshi Nakanishi, Hermawan Kresno Dipojono, Hideaki Kasai
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 80 Issue: 2 Pages: 024601-024601

    • DOI

      10.1143/jpsj.80.024601

    • NAID

      210000108892

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pt/Cr and Pt/Ni catalysts for oxygen reduction reaction : To alloy or not to alloy?2011

    • Author(s)
      Mary Clare Escano, Elod Gyenge, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: 11 Issue: 4 Pages: 2944-2951

    • DOI

      10.1166/jnn.2011.3899

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nitrogen Monoxide Adsorption on Pt_4 Clusters Coated on γAl_2O_3(111) Surface2011

    • Author(s)
      Ferensa Oemry, Mary Clare Escano, Hirofumi Kishi, Shinichi Kunikata, Hiroshi Nakanishi, Hideaki Kasai, Hiroyoshi Maekawa, Kazuo Osumi, Yoshihisa Tashiro
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: 11 Issue: 4 Pages: 2844-2850

    • DOI

      10.1166/jnn.2011.3915

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Density functional theory study on the interaction of O_2 molecule with Cobalt-(6)Pyrrole clusters2011

    • Author(s)
      Hermawan Kresno Dipoiono, Adhitya Gandaryus Saputro, Susan Menez Aspera, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: (accepted)

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum States and Diffusion of Lithium Atom Motion on a Graphene2011

    • Author(s)
      Yoshiyuki Kubota, Nobuki Ozawa, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 79 Pages: 14601-14606

    • NAID

      10025964274

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydronium Adsorption on OOH Precovered Pt(111) Surface : Effects of Electrode Potential2011

    • Author(s)
      Do Ngoc Son, Bach Thanh Cong, Hideaki Kasai
    • Journal Title

      Journal of Nanoscience and Nanotechnology

      Volume: 11 Pages: 2983-2989

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First principles study of the Adsorption of Water Molecule on Tri-s-triazine based Graphitic Carbon Nitride (g-C3N4)2010

    • Author(s)
      Susan Aspera, Melanie David, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49巻 Issue: 11R Pages: 115703-115712

    • DOI

      10.1143/jjap.49.115703

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Adsorption properties of BF4- anions on grapheme2010

    • Author(s)
      Yuji Kunisada, Hirofumi Kishi, Fajarisandi Dimas, Melanie Yadao David, Hiroshi Nakanishi, Hideaki Kasai, Takuma Asari, Shigeo Hayashi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49巻 Issue: 2S Pages: 02BB04-02BB04

    • DOI

      10.1143/jjap.49.02bb04

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] Hydrazine(N2H4) adsorption on Ni(100)-Density functional theory investigation2010

    • Author(s)
      Mohammad Kemal Agusta, Melanie Yadao David, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Surface Science

      Volume: 604巻 Pages: 245-251

    • Related Report
      2012 Final Research Report
    • Peer Reviewed
  • [Journal Article] First principles study of the Adsorption of Water Molecule on Tri-s-triazine based Graphitic Carbon Nitride (g-C_3N_4)2010

    • Author(s)
      Susan Aspera, Melanie David, Hideaki Kasai
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49 Pages: 115703-115712

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Adsorption properties of BF_4^- anions on graphene2010

    • Author(s)
      Yuji Kunisada, Hirofumi Kishi, Fajarisandi Dimas, Melanie Yadao David, Hiroshi Nakanishi, Hideaki Kasai, Takuma Asari, Shigeo Hayashi
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrazine (N_2H_4) adsorption on Ni(100) -Density functional theory investigation2010

    • Author(s)
      Mohammad Kemal Agusta, Melanie Yadao David, Hiroshi Nakanishi, Hideaki Kasai
    • Journal Title

      Surface Science

      Volume: 604 Pages: 245-251

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] First-principles Study on Oxygen Vacancy Migration in Alkaline-earth Doped Monoclinic Lanthanum, Germanate2013

    • Author(s)
      Tran Phan Thuy Linh, Mamoru Sakaue, Musa Alaydrus, Triati Dewi Kencana Wungu, Susan Menez Aspera, Hideaki Kasai, Tatsumi Ishihara, Takahiro Mohri
    • Organizer
      第60回応用物理学会春季学術講演会
    • Place of Presentation
      神奈川工科大学, 厚木市(神奈川県)
    • Related Report
      2012 Final Research Report
  • [Presentation] 走査トンネル顕微鏡発光における電子・分子振動・プラズモンのダイナミクス2013

    • Author(s)
      三輪邦之, 坂上 護, 笠井 秀明
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学 東広島キャンパス(広島県)
    • Related Report
      2012 Final Research Report
  • [Presentation] Interplay between dynamics of molecule and surface plasmons in scanning tunneling microscopeinduced light emission2013

    • Author(s)
      Kuniyuki Miwa, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      American Physical Society March Meeting 2013
    • Place of Presentation
      Baltimore Convention Center, Baltimore, Maryland, USA
    • Related Report
      2012 Final Research Report
  • [Presentation] Surface interactions investigated through Computational Materials Design®2013

    • Author(s)
      Allan Abraham B. Padama, Hideaki Kasai
    • Organizer
      Green Leaders Youth Energy Summit / Osaka University - De La Salle University Miniworkshop
    • Place of Presentation
      De La Salle University マニラ フィリピン
    • Related Report
      2012 Annual Research Report
  • [Presentation] Interplay between dynamics of molecule and surface plasmons in scanning tunneling microscope-induced light emission2013

    • Author(s)
      Kuniyuki Miwa, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      American Physical Society March Meeting 2013
    • Place of Presentation
      Baltimore Convention Center, Baltimore, Maryland, USA
    • Related Report
      2012 Annual Research Report
  • [Presentation] W(110)上におけるCo/Ni多重層の構造と磁気特性の関係に関する理論的研究2013

    • Author(s)
      小島一希,Wilson Agerico Dino,鈴木雅彦,安江常夫,工藤和恵,阿久津典子,Ernst Bauer,越川孝範,笠井秀明, 阪大工,大阪電通大A,お茶大理B,アリゾナ州大C
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学 東広島キャンパス(広島県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 銀表面上での水素分子の吸着状態と仕事関数に関する理論的研究2013

    • Author(s)
      國貞 雄治,中西 寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学 東広島キャンパス(広島県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Al(111)表面上での酸素分子の解離吸着反応における表面サイト及び分子配向依存性2013

    • Author(s)
      清水 康司,Wilson Agerico Dino,笠井 秀明
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学 東広島キャンパス(広島県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 走査トンネル顕微鏡発光における電子・分子振動・プラズモンのダイナミクス2013

    • Author(s)
      三輪邦之, 坂上 護, 笠井 秀明
    • Organizer
      日本物理学会第68回年次大会
    • Place of Presentation
      広島大学 東広島キャンパス(広島県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] First-principles Study on Oxygen Vacancy Migration in Alkaline-earth Doped Monoclinic Lanthanum Germanate2013

    • Author(s)
      Tran Phan Thuy Linh, Mamoru Sakaue, Musa Alaydrus, Triati Dewi Kencana Wungu, Susan Menez Aspera, Hideaki Kasai, Tatsumi Ishihara, Takahiro Mohri
    • Organizer
      第60回応用物理学会春季学術講演会
    • Place of Presentation
      神奈川工科大学, 厚木市(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Density functional theory analysis of Oxygen adsorption on Anatase (001) surfaces2013

    • Author(s)
      Nguyen Hoang Linh, Ganes Shukri, Hideaki Kasai
    • Organizer
      第60回応用物理学会春季学術講演会
    • Place of Presentation
      神奈川工科大学, 厚木市(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 希土類系高速酸素イオン伝導体に関する第一原理シミュレーション2013

    • Author(s)
      坂上 護, 笠井 秀明, 石原 達己, 毛利 孝裕
    • Organizer
      第60回応用物理学会春季学術講演会
    • Place of Presentation
      神奈川工科大学, 厚木市(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 表面プラズモンに誘起される分子振動励起2012

    • Author(s)
      三輪邦之, 坂上護, 笠井秀明
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Final Research Report
  • [Presentation] Structure and stability of borohydride on Au(111) and Au3M(111) surfaces2012

    • Author(s)
      R.L. Arevalo, M.C.S. Escano, H. Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Final Research Report
  • [Presentation] Structural Stabillity and Electronic Structure Analysis on the Influence of Water Adsorbed on Lithium-Montmorillonite: A Density Functional Theory Study2012

    • Author(s)
      Triati Dewi Kencana Wungu, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中之島センター(大阪府)
    • Related Report
      2012 Final Research Report
  • [Presentation] A Density Functional Theory Study on the Water and Anion Formation Reaction on Co-Ppy Cluster2012

    • Author(s)
      Adhitya G. Saputro , Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled, Fabrication Technology
    • Place of Presentation
      大阪大学中之島センター(大阪府)
    • Related Report
      2012 Final Research Report
  • [Presentation] Changes in borohydride structures on Os with respect to catalyst, water co-adsorption and electric field2012

    • Author(s)
      Mary Clare Escano, Elod Gyenge, Ryan Arevalo, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中之島センター(大阪府)
    • Related Report
      2012 Final Research Report
  • [Presentation] Quantum simulation for proton and muon on solid surfaces and in subsurfaces2012

    • Author(s)
      Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Final Research Report
  • [Presentation] Molecular Electronic and Vibrational Dynamics Induced by Surface Plasmons2012

    • Author(s)
      三輪邦之,坂上護,笠井秀明
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Final Research Report
  • [Presentation] Vibrational Dynamics of Molecules Induced by Surface Plasmons2012

    • Author(s)
      三輪邦之,坂上護,笠井秀明
    • Organizer
      Vibrations at Surfaces
    • Place of Presentation
      ニチイ学館 神戸ポートアイランドセンター(兵庫県)
    • Related Report
      2012 Final Research Report
  • [Presentation] A DENSITY FUNCTIONAL THEORY STUDY ON THE ADSORPTION OF O2 AND H2O2, MOLECULES ON THE Co-NX CLUSTERS2012

    • Author(s)
      Adhitya Gandaryus, Hidekai Kasai
    • Organizer
      6th International Fuel Cell Workshop
    • Place of Presentation
      甲府冨士屋ホテル(山梨県)
    • Related Report
      2012 Final Research Report
  • [Presentation] Controlling oxidation on platinum by spin manipulation2012

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Nanotech2012
    • Place of Presentation
      スタンフォード大学 Santa Clara, California U.S.A
    • Related Report
      2012 Final Research Report
  • [Presentation] Porphyrins and macrocycles: From basics to applications2012

    • Author(s)
      Tien Quang Nguyen, Mary Clare Sison Escano, Hideaki Kasai
    • Organizer
      ECS 221st Meeting
    • Place of Presentation
      Washington State Convention Center, Seatle, Washington, USA
    • Related Report
      2012 Annual Research Report 2012 Final Research Report
  • [Presentation] DFT-based invetsigations on the interaction of oxygen, hydrogen peroxide, and silicon clusters with single-walled carbon nanotubes2012

    • Author(s)
      Joaquin Moreno, Melanie David, Mary Clare Escano, Nguyen Tien Quang, Hideaki Kasai
    • Organizer
      International Symposium on Carbon Nanotube Nanoelectronics (CNT-NE2012)
    • Place of Presentation
      Hotel Rubura Ohzan(愛知県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Controlling oxidation on platinum by spin manipulation2012

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Nanotech2012
    • Place of Presentation
      スタンフォード大学 Santa Clara, California U.S.A.
    • Related Report
      2012 Annual Research Report
  • [Presentation] A DENSITY FUNCTIONAL THEORY STUDY ON THE ADSORPTION OF O2 AND H2O2 MOLECULES ON THE Co-NX CLUSTERS2012

    • Author(s)
      Adhitya Gandaryus, Hidekai Kasai
    • Organizer
      6th International Fuel Cell Workshop
    • Place of Presentation
      甲府冨士屋ホテル(山梨県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Controlling oxidation on platinum by spin manipulation2012

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      6th International Fuel Cell Workshop
    • Place of Presentation
      甲府冨士屋ホテル(山梨県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] NANIWA seriesの開発と水素研究2012

    • Author(s)
      笠井秀明
    • Organizer
      第10回 水素量子アトミクス研究会
    • Place of Presentation
      高エネルギー研究機構 つくばキャンパス(茨城県)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Density Functional Theory-based Analysis on O2 Molecular Interaction with the Doped and Un-doped Tri-s-triazine-based graphitic Carbon Nitride2012

    • Author(s)
      Susan Menez Aspera,Hideaki Kasai
    • Organizer
      28th European conference on surface science
    • Place of Presentation
      Edinburgh International Conference Centre,Edinburgh, Untied Kingdom
    • Related Report
      2012 Annual Research Report
  • [Presentation] Oxygen adsorption on ferromagnetic platinum2012

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      28th European conference on surface science
    • Place of Presentation
      Edinburgh International Conference Centre, Edinburgh, United Kingdom
    • Related Report
      2012 Annual Research Report
  • [Presentation] First Principles Study on the Oxygen-Vacancy Migration in LaGaO32012

    • Author(s)
      Triati Dewi Kencana Wungu, Susan Menez Aspera, Musa Alaydrus, Tranh Linh, Mamoru Sakaue, Sinichi Kunikata, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai, Tatsumi Ishihara
    • Organizer
      28th European conference on surface science
    • Place of Presentation
      Edinburgh International Conference Centre,Edinburgh, Untied Kingdom
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electronic Structure and Magnetic Properties of Iron-Pnictide2012

    • Author(s)
      Nguyen Hoang Linh, Masako Ogura, Hisazumi Akai
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 銀表面上吸着酸素の強磁性状態の安定性2012

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] W(110)基板上におけるCo/Niマルチレイヤーにおける磁気異方性の理論的研究2012

    • Author(s)
      小島一希,Wilson Agerico Dino,鈴木雅彦,安江常夫,工藤和恵,阿久津典子,Ernst Bauer,越川孝範,笠井秀明, 阪大工,大阪電通大A,お茶大理B,アリゾナ州大C
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 表面プラズモンに誘起される分子振動ダイナミクス2012

    • Author(s)
      三輪邦之,坂上 護,笠井 秀明
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] ペロブスカイト型酸化物の強誘電性に対する元素置換の影響2012

    • Author(s)
      岡耕平,中西寛,笠井秀明
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 金属表面近傍におけるミューオン・水素のバンド構造と荷電状態2012

    • Author(s)
      中西寛,笠井秀明
    • Organizer
      日本物理学会2012年秋季大会
    • Place of Presentation
      横浜国立大学(神奈川県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Microscopic mechanisms of oxygen-ionic conduction in rare-earth-based oxides2012

    • Author(s)
      坂上護,笠井秀明
    • Organizer
      Vibrations at Surfaces
    • Place of Presentation
      ニチイ学館 神戸ポートアイランドセンター(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Vibrational Dynamics of Molecules Induced by Surface Plasmons2012

    • Author(s)
      三輪邦之,坂上護,笠井秀明
    • Organizer
      Vibrations at Surfaces
    • Place of Presentation
      ニチイ学館 神戸ポートアイランドセンター(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Molecular Electronic and Vibrational Dynamics Induced by Surface Plasmons2012

    • Author(s)
      三輪邦之,坂上護,笠井秀明
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] The substitution influence on the ferroelectrics about Pb(Zr,Ti)O32012

    • Author(s)
      岡耕平,中西寛,笠井秀明
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Effects of Spin-polarization of Pt on Oxygen Dissociative Adsorption2012

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Molecular Orientation and Surface Site Dependence of Dissociative Adsorption of O2/Al(111)2012

    • Author(s)
      Koji Shimizu, W.A. Dino, Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electronic and Magnetic properties in Co[1ML]/Ni[2ML] multi-layer on W(110)2012

    • Author(s)
      Kazuki Kojima, Wilson Agerico Dino, Masahiko Suzuki, Tsuneo Yasue, Kazue Kudo, Noriko Akutsu, Ernst Bauer, Takanori Koshikawa,Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] First Principles Calculations on the Water and Anion Formation Reactions on Co-Ppy Cluster2012

    • Author(s)
      Adhitya G. Saputro,Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Effects of H2 Hindered Rotational States on the Ortho-Para H2 Conversion on Ag(111)2012

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] First principles investigation of work function variation in Cs-W(110) system at different Cs coverage2012

    • Author(s)
      A.A.B. Padama, K. Shimizu, Y. Kunisada, H. Nakanishi, H. Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Structure and stability of borohydride on Au(111) and Au3M(111) surfaces2012

    • Author(s)
      R.L. Arevalo, M.C.S. Escano, H. Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Analysis of the structural and electronic properties of Pr2NiO4 oxide through first principles calculations2012

    • Author(s)
      SM Aspera, M Sakaue, TDK Wungu, M Alaydrus, TPT Linh, H Kasai, M Nakanishi, T. Ishihara
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Quantum simulation for proton and muon on solid surfaces and in subsurfaces2012

    • Author(s)
      Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] :Computational Materials Design from basics to real applications2012

    • Author(s)
      Hideaki Kasai, Wilson Agerico Dino, Hiroshi Nakanishi
    • Organizer
      International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)
    • Place of Presentation
      大阪大学(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Effect of H2 Diffusion on the ortho-para H2 Conversion on the O2/Ag(111) system2012

    • Author(s)
      Y. Kunisada, H.Nakanishi, W. A. Dino, H. Kasai
    • Organizer
      International symposium onmetal-hydrogen systems -fundamentals and applications-
    • Place of Presentation
      京都テルサ(京都府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Density Functional Theory Investigation on Hydrogen Atom Adsorption and Absorption on Pd(110) and Pd3Ag(110) Surfaces2012

    • Author(s)
      Allan Abraham B. Padama, Hideaki Kasai, Yogi Wibisono Budhi, Nelson B. Arboleda Jr.
    • Organizer
      International symposium onmetal-hydrogen systems -fundamentals and applications-
    • Place of Presentation
      京都テルサ(京都府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Changes in borohydride structures on Os with respect to catalyst, water co-adsorption and electric field2012

    • Author(s)
      Mary Clare Escano, Elod Gyenge, Ryan Arevalo, Hideaki Kasai
    • Organizer
      International symposium onmetal-hydrogen systems -fundamentals and applications-
    • Place of Presentation
      京都テルサ(京都府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Electronic and Vibrational Excitations of Molecules Induced by Surface Plasmons2012

    • Author(s)
      Kuniyuki Miwa, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Density functional theory study on the interaction between ZnP and O2 in ZnP-O2 complexes2012

    • Author(s)
      Febdian Rusydi, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] O2 adsorption and dissociation on CeO2-supported Pt nanoparticles: A DFT+U Study2012

    • Author(s)
      Tien Quang Nguyen, Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Prediction about piezoelectric behavior of Pb(Zr,Ti)O3, Sn(Zr,Ti)O3, Ge(Zr,Ti)O32012

    • Author(s)
      岡耕平, 中西寛, 笠井秀明
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Changes in borohydride structures on Os with respect to catalyst, water co-adsorption and electric field2012

    • Author(s)
      Mary Clare Escano, Elod Gyenge, Ryan Arevalo, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] A theoretical study of magnetic properties in Co/Ni2 multi-layer on W(110)2012

    • Author(s)
      Kazuki Kojima, Wilson Agerico Dino, Masahiko Suzuki, Tsuneo Yasue, Kazue Kudo, Noriko Akutsu, Ernst Bauer, Takanori Koshikawa and Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] A Density Functional Theory Study on the Water and Anion Formation Reaction on Co-Ppy Cluster2012

    • Author(s)
      Adhitya G. Saputro , Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Ortho-Para H2 Conversion on Ag(111): DFT-D2 Study2012

    • Author(s)
      Y. Kunisada, H.Nakanishi, W. A. Dino, H. Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] The Variation of Work Function in Cs-W(110) System at Different Cs Coverage: A Density Functional Theory Study2012

    • Author(s)
      A.A.B. Padama, K. Shimizu, Y. Kunisada, H. Nakanishi, H. Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Structural Stabillity and Electronic Structure Analysis on the Influence of Water Adsorbed on Lithium-Montmorillonite: A Density Functional Theory Study2012

    • Author(s)
      Triati Dewi Kencana Wungu, Hideaki Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Structure and stability of borohydride on Au(111) and Au3M(111) surfaces2012

    • Author(s)
      R.L. Arevalo, M.C.S. Escano, H. Kasai
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] DFT-based analysis of the structural and electronic properties of Pr2NiO4+δ oxide2012

    • Author(s)
      SM Aspera, M Sakaue, TDK Wungu, M Alaydrus, TPT Linh, H Kasai, M Nakanishi, T. Ishihara
    • Organizer
      5th International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      大阪大学中の島センター(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 表面プラズモンに誘起される分子振動励起2012

    • Author(s)
      三輪邦之, 坂上護, 笠井秀明
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] A theoretical study on ZnP interaction with O2 via ZnP-O2 complexes using density functional theory2012

    • Author(s)
      Febdian Rusydi, Hideaki Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] DFT+U investigation on the adsorption and dissociation of oxygen on Pt-coated Ceria2012

    • Author(s)
      Tien Quang Nguyen, Mary Clare Sison Escano, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] ペロブスカイト型酸化物の薄膜化と強誘電性に関する研究2012

    • Author(s)
      岡耕平, 中西寛, 笠井秀明
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Spin effects in metal surface reaction:O2 on ferromagnetic Pt/M2012

    • Author(s)
      Mary Clare Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] W(110)上のCo/Ni多重層における磁気異方性の理論的研究2012

    • Author(s)
      小島一希,Wilson Agerico Dino,鈴木雅彦,安江常夫,工藤和恵,阿久津典子,Ernst Bauer,越川孝範,笠井秀明, 阪大工,大阪電通大A,お茶大理B,アリゾナ州大C
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] A Density Functional Theory Study on the Oxygen Reduction Reaction on Co-(6)Ppy Cluster2012

    • Author(s)
      Adhitya G. Saputro,Hideaki Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 受賞講演:Ag(111)表面上の水素分子のオルソ・パラ転換におけるファン・デル・ワールス力の影響2012

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] 銀表面上0.5ML酸素原子超格子に発現する強磁性状態とその安定性2012

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Density Functional Theory Investigation on the behavior of H atoms on Pd(110) surface2012

    • Author(s)
      Allan Abraham B. Padama, Hideaki Kasai, Yogi Wibisono Budhi, Nelson B. Arboleda Jr.
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Activation barrier for oxygen atom migration in alkaline-earth doped monoclinic lanthanum germanate2012

    • Author(s)
      Tran Phan Thuy Linh, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] A First Principles Study on the Structural Stability and Electronic Structure of the Montmorillonite – Based Organoclay2012

    • Author(s)
      Triati Dewi Kencana Wungu, Hideaki Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Structure and stability of borohydride on Au(111) and Au3M(111) surfaces2012

    • Author(s)
      R.L. Arevalo, M.C.S. Escano, H. Kasai
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Analysis of structural and electronic properties of Pr2NiO4 oxide through first principles calculations2012

    • Author(s)
      SM Aspera, M Sakaue, TDK Wungu, M Alaydrus, TPT Linh, H Kasai, M Nakanishi, T. Ishihara
    • Organizer
      53rd Annual Symposium of the Vacuum Society of Japan
    • Place of Presentation
      甲南大学(兵庫県)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Interplay between Molecular and Plasmon Luminescence Induced by Scanning Tunneling Microscopy2012

    • Author(s)
      Kuniyuki Miwa, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      Core-to-Core Program “Computational Materials Design on Green Energy” and Zernike Institute, University of Groningen, Joint International Symposium
    • Place of Presentation
      Hampshire Hotel Plaza Groningen, Groningen, The Netherlands
    • Related Report
      2012 Annual Research Report
  • [Presentation] Molecular Orientation and Surface Site Dependence of Dissociative Adsorption of O2/Al(111)2012

    • Author(s)
      Koji Shimizu, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      Core-to-Core Program “Computational Materials Design on Green Energy” and Zernike Institute, University of Groningen, Joint International Symposium
    • Place of Presentation
      Hampshire Hotel Plaza Groningen, Groningen, The Netherlands
    • Related Report
      2012 Annual Research Report
  • [Presentation] Surface as a Foundation for Materials and Process Design2012

    • Author(s)
      Hideaki Kasai, Wilson Agerico Dino
    • Organizer
      Core-to-Core Program “Computational Materials Design on Green Energy” and Zernike Institute, University of Groningen, Joint International Symposium
    • Place of Presentation
      Hampshire Hotel Plaza Groningen, Groningen, The Netherlands
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] Pd 表面におけるミューオン・水素のバンド構造と荷電状態2012

    • Author(s)
      中西 寛 , 笠井 秀明
    • Organizer
      第6回 物性科学領域横断研究会 (領域合同研究会)
    • Place of Presentation
      東京大学武田先端知ビル 武田ホール(東京都)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Surface as a Foundation for Materials and Process Design2012

    • Author(s)
      Hideaki Kasai, Wilson Agerico Dino, Hiroshi Nakanishi
    • Organizer
      兵庫県立大学Cat-on-cat新規表面反応研究センターシンポジウム2012「触媒反応と表面科学的反応解析の接点を探る」
    • Place of Presentation
      兵庫県立先端科学技術支援センター(兵庫県)
    • Related Report
      2012 Annual Research Report
    • Invited
  • [Presentation] STM発光における分子およびプラズモンのダイナミクス2012

    • Author(s)
      三輪邦之, 坂上護, 笠井秀明
    • Organizer
      表面界面スペクトロスコピー2012
    • Place of Presentation
      阪急ホテルエキスポパーク(大阪府)
    • Related Report
      2012 Annual Research Report
  • [Presentation] Theoretical modeling of catalytic reactions on direct hydrazine fuel cell2012

    • Author(s)
      Hideaki Kasai
    • Organizer
      American Chemical Society Spring 2012 National Meeting & Exposition
    • Place of Presentation
      San Diego, California, U.S.A.(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 固体表面近傍でのミューオンの非局在効果2012

    • Author(s)
      中西寛, 笠井秀明
    • Organizer
      日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学(兵庫)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 希土類系酸化物における酸素イオン伝導2012

    • Author(s)
      坂上護, 笠井秀明, 石原達己, 中西基浩
    • Organizer
      /日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学(兵庫)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 元素戦略プロジェクト-脱貴金属自動車触媒のデザインと実証-2012

    • Author(s)
      岸浩史, 笠井秀明, 田中裕久, 御立千秋, 西畑保雄
    • Organizer
      日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学(兵庫)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Kondo Effect and Magnetic Frustration in a System of Magnetic Trimer on a Metal Surface2012

    • Author(s)
      Nghiem Thi Minh Hoa, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学(兵庫)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 酸素分子共吸着銀表面上での水素分子のオルソ・パラ転換における分子拡散及び束縛回転状態の影響2012

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学(兵庫)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 第一原理計算に基づくペロブスカイト型酸化物の強誘電性と構造相転移に関する研究2012

    • Author(s)
      岡耕平, 中西寛, 笠井秀明
    • Organizer
      日本物理学会第67回年次大会
    • Place of Presentation
      関西学院大学(兵庫)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Electronic structure changes in the Pt/NiO/Pt capacitor-like ReRAM system: O vacancy effect2011

    • Author(s)
      Abdulla Sarhan, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2012 Final Research Report
  • [Presentation] Electron-Vibron Interaction Effect on Current Transport through Adsorbed Melamine on Cu(100)2011

    • Author(s)
      Abdulla Sarhan, Mamoru Sakaue, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Related Report
      2012 Final Research Report
  • [Presentation] The first principles simulation code for the muon and proton on the solid surface, in the subsurface and bulk2011

    • Author(s)
      Hiroshi Nakanishi
    • Organizer
      Quantum Simulations and Design International Focus Workshop
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] First Principles Study of the Switching Mechanism in Resistance Random Access Memory Devices2011

    • Author(s)
      Hideaki Kasai, Susan Menez Aspera, Hirofumi Kishi
    • Organizer
      2011 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD2011
    • Place of Presentation
      Hotel Hankyu Expo Park, Osaka, JAPAN
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] 計算機マテリアルズデザイン先端研究事例2011

    • Author(s)
      笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2012 Final Research Report
  • [Presentation] Effect of the Electron-phonon interaction on Transport through Adsorbed Melamine Molecule on Cu Surface2011

    • Author(s)
      Abdulla Ali Abdulla Sarhan, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Presentation] Nanoscale effects on oxygen ionic conduction of lanthanum gallate-based, lanthanum germanate-based and praseodymium nickelate-based solid electrolyte materials2011

    • Author(s)
      Mamoru Sakaue, Wahyu Tri Cahyanto, Triati Dewi Kencana Wungu, Susan Menez Aspera, Kuniyuki Miwa, Hirofumi Kishi, Shinichi Kunikata, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Adsorption process of NO molecule on noble metals : Rh, Pd, and Pt2011

    • Author(s)
      Hirofumi Kishi, Allan Abraham B.Padama, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Electronic structure changes in the Pt/NiO/Pt capacitor-like ReRAM system : O vacancy effect2011

    • Author(s)
      Abdulla Sarhan, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] First principles study of spontaneous polarization and piezoelectricity on ATiO_3 (A=Pb, Sn, Ge, Bi, Tl)2011

    • Author(s)
      Kohei Oka, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] The adsorption of water on Li-montmorillonite : A density functional theory study2011

    • Author(s)
      Triati Wungu, Febdian Rusydi, Hermawan Kresno Dipojono, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Hydrazine adsorption and reaction on metal surfaces2011

    • Author(s)
      Mohammad Kemal Agusta, Wilson Algerico Dino, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Ferromagnetic nanostructures of oxygen on Ag(111)2011

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Ab initio study on zinc-porphyrin(O_2)complex in contrast to iron-porphyrin (O_2) complex2011

    • Author(s)
      Febdian Eusydi, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Interactions of triply charged metal Cr(III), Mn(III), Fe(III), Co(III) and Ni(III) ions with water2011

    • Author(s)
      Handoko Setyo Kuncoro, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Effect of Ru and Mo on PtRuMo alloy catalysts in providing more oxygenated species : ADFT study2011

    • Author(s)
      Wahyu Tri Cahyanto, Mary Clare Escano, Ryan L.Arevalo, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Effects of cluster size on Pt-O bonds formation in small platinum clusters2011

    • Author(s)
      Ferensa Oemry, Hirofumi Kishi, Shinichi Kunikata, Hiroshi Nakanishi, Hideaki Kasai, Hiroyoshi Maekawa, Kazuo Osumi, Yoshihisa Tashiro
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] H_2 and N_2 interaction on Pd(111) and Pd_3Ag (111) surfaces : An application to hydrogen permeable film2011

    • Author(s)
      Allan Abraham B.Padama, Yogi Wibisono Budhi, Hermawan Kresno Dipojono, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Borohydride adsorption and interaction with OH on Mn (111)2011

    • Author(s)
      Ryan Lacdao Arevalo, Mary Clare Sison Escano, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Oxygen reduction reaction on cobalt-(6)pyrrole cluster : Density functional theory study2011

    • Author(s)
      Adhitya Gandaryus Saputro, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] O_2 molecule interaction with tri-s-triazine-based graphitic carbon nitride surface : ADFT-based study2011

    • Author(s)
      Susan Menez Aspera, Hiroshi Nakanishi, Hideaki Kasai, Hiroyuki Kawai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Kondo effect in systems of magnetic trimers on a metal surface2011

    • Author(s)
      Nghiem Thi Minh Hoa, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      International Symposium on Materials Science and Innovation for Sustainable Society Eco-materials and Eco-innovation for Global Sustainability (ECO-MATES 2011)
    • Place of Presentation
      Hotel Hankyu Expopark, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Spin Effects on Metal Surface Reactions : O_2 on Ferromagnetic Pt2011

    • Author(s)
      Mary Clare Sison Escano, Tien Quang Nguyen, Hiroshi Nakanishi, Elod Gyenge, Hideaki Kasai
    • Organizer
      AVS 58th International Symposium & Exhibition
    • Place of Presentation
      Nashville, Tennessee, U.S.A.
    • Related Report
      2011 Annual Research Report
  • [Presentation] Storing Hydrogen in Graphite, Revisited2011

    • Author(s)
      Wilson Agerico Dino, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] A DFT Study on the Adsorption of Oxygen and Hydrogen Peroxide on Fe-filled Single-walled Carbon Nanotubes2011

    • Author(s)
      Joaquin Moreno, Melanie David, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically ControUed Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Dissociative Adsorption of H_2 on Mn-modified Ni(111) Surface : A Density Functional Theory Study2011

    • Author(s)
      Allan Abraham B.Padama, Hideaki Kasai, Hiroyuki Kawai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Interaction of Borohydride with 3d Transition Metals : A DFT Study2011

    • Author(s)
      Ryan Lacdao Arevalo, Mary Clare Sison Escano, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Calculation of the Adsorption of Water on Li-Montmoril lonite2011

    • Author(s)
      Triati Wungu, Febdian Rusydi, Hermawan Dipojono, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Oxygen Reduction Reaction Mechanism on Cobalt-(6) Pyrrole Cluster : Density Functional Theory Study2011

    • Author(s)
      Saputro Adhitya Gandaryus, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Spatial Dependence of the STS Profiles of Co-adsorbed Molecules on Metal Surfaces2011

    • Author(s)
      Kunisoiki Miwa, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Neikanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Comparative Study of O_2 Adsorption on Zinc-porphyrins and Iron-porphyrins2011

    • Author(s)
      Febdian Rusydi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Center, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Study of NO Oxidation Reaction over Pt Cluster Supported on Y-Al_2O_3(111) Surface2011

    • Author(s)
      Hirofumi Kishi, Ferensa Oemry, Nguyen Tien Quang, Sinichi Kunikata, Hiroshi Nakanishi, Hideaki Kasai, Hiroyoshi Maekawa, Kazuo Osumi
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Center, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Magnetic Anisotropy in Co/Ni Multi-layer2011

    • Author(s)
      Kazuki Kojima, Wilson Agerico Dino, Hideaki Kasai, Takanori Koshikawa
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Oxygen Dissociation on Metal Oxide-supported Pt Cluster2011

    • Author(s)
      Tien Quang Nguyen, Mary Clare Sison Escano, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] A First Principles Study of Ortho-Para H_2 Conversion on the Ag(111) Surfaces with Coadsorbed O_2 Molecules2011

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Center, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Role of Surface Distortion on Molecular Adsorption on the Tri-s-triazine-based Graphitic Carbon Nitride Surfaces : A Specific Analysis on the O_2 Molecule Interaction2011

    • Author(s)
      Susan Menez Aspera, Hideaki Kasai, Hiroyuki Kawai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Tuning Magnetic Interactions in Systems of Dimers and Trimers on a Metal Surface2011

    • Author(s)
      Nghiem Hoa Thi Minh, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Study of Spontaneous Polarization and Piezoelectricity on ATiO_3 (A=Pb, Sn, Ge, Bi, Tl)2011

    • Author(s)
      Kohei Oka, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] A DFT Study of OOH Dissociation on Platinum Alloy Catalysts2011

    • Author(s)
      Wahyu Tri Cahyanto, Mary Clare Sison Escano, Ryan Lacdao Arevalo, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Electron-Vibron Interaction Effect on Current Transport through Adsorbed Melamine on Cu(100)2011

    • Author(s)
      AbduUa Sarhan, Mamoru Sakaue, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Effects of Cluster Size on Pt-O Bonds Formation in Small Platinum Clusters2011

    • Author(s)
      Ferensa Oemry, Hirofumi Kishi, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Center, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Theoretical Study of Hydrazine Adsorption on Metal Surfaces2011

    • Author(s)
      Mohammad Kemal Agusta, Wilson Agerico Dino, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      Fourth International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2011 Annual Research Report
  • [Presentation] Me-N-C ORR electrocatalysts for liquid-feed fuel cells using an anion-exchange membrane2011

    • Author(s)
      Koichiro Asazawa, Hirohisa Tanaka, Daiju Matsumura, Kazuhisa Tamura, Yasuo Nishihata, Hideaki Kasai, Plamen Atanassov
    • Organizer
      The 62nd Annual Meeting of the International Society of Electrochemistry
    • Place of Presentation
      Toki Messe, Niigata, JAPAN
    • Related Report
      2011 Annual Research Report
  • [Presentation] The Study of NOx Reduction on Different Transition Metals : Cu, Ni, Co and Fe2011

    • Author(s)
      Hideaki Kasai, Allan Abraham B.Padama, Hirofumi Kishi, Masashi Taniguchi, Mari Uenishi, Hirohisa Tanaka, Daiju Matsumura, Yasuo Nishihata
    • Organizer
      EuropaCat X
    • Place of Presentation
      Glasgow, Scotland
    • Related Report
      2011 Annual Research Report
  • [Presentation] Storing hydrogen in graphite : Revisited2011

    • Author(s)
      Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      28th European Conference on Surface Science, ECOSS28
    • Place of Presentation
      Wroclaw, Poland
    • Related Report
      2011 Annual Research Report
  • [Presentation] A possible transition in systems of magnetic trimers on aa metal surface2011

    • Author(s)
      Nghiem Thi Minh Hoa, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      28th European Conference on Surface Science, ECOSS28
    • Place of Presentation
      Wroclaw, Poland
    • Related Report
      2011 Annual Research Report
  • [Presentation] Magnetic Ordered States Induced by O_2 Adsorption on Ag(111)2011

    • Author(s)
      Yuji Kunisada, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      28th European Conference on Surface Science, ECOSS28
    • Place of Presentation
      Wroclaw, Poland
    • Related Report
      2011 Annual Research Report
  • [Presentation] Ag(111)表面上の水素分子のオルソ・パラ転換におけるファン・デル・ワールス力の影響2011

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      第52回真空に関する連合講演会
    • Place of Presentation
      学習院大学(東京)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 第一原理計算を用いたペロブスカイト型酸化物の自発分極に関する理論的研究2011

    • Author(s)
      岡耕平, 中西寛, 笠井秀明
    • Organizer
      第52回真空に関する連合講演会
    • Place of Presentation
      学習院大学(東京)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 水素アトミクスの理論研究とその展望2011

    • Author(s)
      笠井秀明
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] ミュオンがみる固体表面・サブ表面2011

    • Author(s)
      中西寛
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 金属表面近傍での水素・ミューオンの量子状態2011

    • Author(s)
      中西寛, 笠井秀明
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] A Possible Transition in Systems of Magnetic Trimers on a Metal Surface2011

    • Author(s)
      Nghiem Thi Minh Hoa, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Interaction of Trivalent Transition Metal Ions (Cr, Mn, Fe, Co, Ni) with Water Molecules2011

    • Author(s)
      Handoko Setyo Kuncoro, Mamoru Sakaue, Hideaki Kasai
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Calculations of the Adsorption of Water on Li-Montm orillonite2011

    • Author(s)
      Triati Dewi Kencana Wungu, Febdian Rusydi, Hermawan Kresno Dipojono, Hideaki Kasai
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 銀表面上へ吸着した酸素の準安定強磁性状態2011

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 金属表面上の分子の振動運動における電子相関効果2011

    • Author(s)
      三輪邦之, 笠井秀明
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] ペロブスカイト型酸化物の構造相転移と自発分極に関する第一原理的研究2011

    • Author(s)
      岡耕平, 中西寛, 笠井秀明
    • Organizer
      日本物理学会2011年秋季大会
    • Place of Presentation
      富山大学(富山)
    • Related Report
      2011 Annual Research Report
  • [Presentation] NO_x還元触媒表面におけるNO分子のダイナミクスに関する研究2011

    • Author(s)
      岸浩史, Allan Padama, 中西寛, 笠井秀明
    • Organizer
      第72回応用物理学会学術講演会
    • Place of Presentation
      山形大学(山形)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 計算機マテリアルズデザイン先端研究事例2011

    • Author(s)
      笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)(招待講演)
    • Related Report
      2011 Annual Research Report
  • [Presentation] NO_x還元触媒表面におけるNO分子のダイナミクスに関する研究2011

    • Author(s)
      岸浩史, Allan Abraham Bustria Padama, 笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Atomic composition of PtRuMo Alloy Catalysts on CO oxidation of Anodic DMFCs2011

    • Author(s)
      Wahyu Tri Cahyanto, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Mechanism of hydrazine adsorption on metal surfaces2011

    • Author(s)
      Mohammad Kemal Agusta, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] BOMD study on Structure of Small Water Clusters near 353.15K2011

    • Author(s)
      Handoko Setyo Kuncoro, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Kondo effect in the systems of magnetic trimers on a metal surface2011

    • Author(s)
      Nghiem Hoa Thi Minh, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Molecular and Electronic Tuning of Si/CNT Hybrid System2011

    • Author(s)
      Mary Clare Sison Escano, Tien Quang Nguyen, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 銀表面上での水素分子の核スピン転換における共吸着酸素分子の影響2011

    • Author(s)
      國貞雄治, 中西寛, Wilson Agerico Dino, 笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Study of Adsorbed Water on Li-Montmorillonite2011

    • Author(s)
      Wungu Triati Dewi Kencana, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Oxygen dissociative adsorption on Pt_4/CeO_2(111) surface2011

    • Author(s)
      Nguyen Tien Quang, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Role of Surface Distortion on Molecular Adsorption on the Tri-s-triazine-based Graphitic Carbon Nitride Surface : A Specific Analysis on O_2 Molecule Interaction2011

    • Author(s)
      Aspera Susan Menez, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai, Hiroyuki Kawai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] The first result on the properties of ground state porphyrin (the study of photosensitizing process in photodynamic therapy)2011

    • Author(s)
      Febdian Rusydi, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 金属表面上の磁性原子吸着系におけるスペクトル関数に対する磁気異方性の影響2011

    • Author(s)
      小島一希, Wilson Agerico Dino, 笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] 金属表面に吸着している磁性原子の超格子における電子状態密度2011

    • Author(s)
      三輪邦之, 松中大介, 笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] H_2O_2 dissociation on Co-(6)Ppy Clusters2011

    • Author(s)
      Saputro Adhitya Gandaryus, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] First Principles Investigation of H_2 Dissociative Adsorption on Mn-modified Ni(111) Surface2011

    • Author(s)
      Allan Abraham Bustria Padama, Hiroshi Nakanishi, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] ペロブスカイト型酸化物の自発分極と圧電性に関する第一原理的研究2011

    • Author(s)
      岡耕平, 中西寛, 笠井秀明
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Selective oxidation of semiconducting Fe-filled SWNT2011

    • Author(s)
      Moreno Joaquin Lorenzo Valmoria, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Adsorption and dehydrogenation of borohydride on Mn(111)2011

    • Author(s)
      Ryan Lacdao Arevalo, Mary Clare Sison Escano, Hideaki Kasai
    • Organizer
      第1回マルチスケールマテリアルモデリングシンポジウム(第16回分子動力学シンポジウム)
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2011 Annual Research Report
  • [Presentation] Au(111)表面上の鉄フタロシアニン分子に対する第一原理電子状態計算2011

    • Author(s)
      南谷英美, Abdulla Ali Abdulla Sarhan, 松中大介, Wilson Agerico Dino, 中西寛, 笠井秀明, 高木紀明
    • Organizer
      日本物理学会第66回年次大会
    • Place of Presentation
      新潟大学(新潟)
    • Related Report
      2010 Annual Research Report
  • [Presentation] グラフェン表面近傍におけるキャパシタ用電解質の挙動解析2011

    • Author(s)
      笠井秀明, 谷正則, 国方伸一, 中西寛
    • Organizer
      2011年春季 第58回応用物理学関係連合講演会
    • Place of Presentation
      神奈川工科大学(神奈川)
    • Related Report
      2010 Annual Research Report
  • [Presentation] Modeling of Electron Transport through Adsorbed Melamine Molecule on Cu(100) Surface2010

    • Author(s)
      Abdulla Sarhan, Hiroshi Nakanishi, Hideaki Kasai
    • Organizer
      The 27th European Conference on Surface Science
    • Place of Presentation
      Groningen, the Kingdom of the Netherlands
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] Computational Materials Design of Molecular Bridge Systems for Potential Applications as Nano-Electronics Devices2010

    • Author(s)
      Hiroshi Nakanishi
    • Organizer
      International Conference on Core Research and Engineering Science of Advanced Materials (Global COE Program) & Third International Conference on Nanospintronics Design and Realization, 3rd-ICNDR
    • Place of Presentation
      Osaka, Japan
    • Related Report
      2012 Final Research Report
  • [Presentation] A Theoretical Study on the Reaction of Hydrogen Peroxide with Fe-filled Single-walled Carbon2010

    • Author(s)
      Joaquin Moreno, Melanie David, Tanglaw Roman, Hideaki Kasai
    • Organizer
      International Conference on Core Research and Engineering Science of Advanced Materials (Global COE Program) & Third International Conference on Nanospintronics Design and Realization, 3rd-ICNDR
    • Place of Presentation
      Osaka, Japan
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] 磁性制御による表面反応デザインと量子ダイナミクス2010

    • Author(s)
      中西寛
    • Organizer
      山田科学振興財団 新規プログラム(若手研究者の分野交錯研究推進プログラム)研究会「ナノスケールの原子構造および電子状態とその変化の理論的設計」
    • Place of Presentation
      国際高等研究所、日本
    • Related Report
      2012 Final Research Report
  • [Presentation] Feポルフィリン分子と金属電極表面との接合界面構造2010

    • Author(s)
      中西寛,笠井秀明
    • Organizer
      日本物理学会2010年秋季大会会
    • Place of Presentation
      大阪府立大学(大阪)
    • Related Report
      2012 Final Research Report 2010 Annual Research Report
  • [Presentation] Density functional theory study of hydrogen peroxide adsorption on pristine and Fe-filled single-walled carbon nanotubes2010

    • Author(s)
      Joaquin Moreno, Melanie David, Tanglaw Roman, Hideaki Kasai
    • Organizer
      The 37th International Symposium on Compound Semiconductors (ISCS 2010)
    • Place of Presentation
      Takamatsu, Japan
    • Related Report
      2010 Annual Research Report
  • [Presentation] Computational Materials Design of Molecular Bridge Systems for Potential Applications as Nano-Electronics Devices2010

    • Author(s)
      Hiroshi Nakanishi
    • Organizer
      International Conference on Core Research and Engineering Science of Advanced Materials (Global COE Program) & Third International Conference on Nanospintronics Design and Realization, 3rd-ICNDR
    • Place of Presentation
      Osaka, Japan[invited]
    • Related Report
      2010 Annual Research Report
  • [Presentation] Adsorption of O_2 on Fe-(n)pyrrole Molecules from First-Principles Calculations2010

    • Author(s)
      Hanifadinna, Hermawan K.Dipojono, Adhitya G.Saputro, Hideaki Kasai
    • Organizer
      International Conference on Core Research and Engineering Science of Advanced Materials (Global COE Program) & Third International Conference on Nanospintronics Design and Realization, 3rd-ICNDR
    • Place of Presentation
      Osaka, Japan
    • Related Report
      2010 Annual Research Report
  • [Presentation] A First Principle Calculation of Oxygen Reduction on Co-(n)Pyrrole Molecules2010

    • Author(s)
      Adhitya Gandaryus Saputro, Susan Menez Aspera, Hermawan Kresno Dipojono, Hideaki Kasai
    • Organizer
      International Conference on Core Research and Engineering Science of Advanced Materials (Global COE Program) & Third International Conference on Nanospintronics Design and Realization, 3rd-ICNDR
    • Place of Presentation
      Osaka, Japan
    • Related Report
      2010 Annual Research Report
  • [Presentation] 磁性制御による表面反応デザインと量子ダイナミクス2010

    • Author(s)
      中西寛
    • Organizer
      山田科学振興財団 新規プログラム(若手研究者の分野交錯研究推進プログラム)研究会「ナノスケールの原子構造および電子状態とその変化の理論的設計」
    • Place of Presentation
      国際高等研究所、日本[招待]
    • Related Report
      2010 Annual Research Report
  • [Presentation] 担体効果の影響を受けたPt原子およびPt4クラスタ上におけるO2解離吸着特性2010

    • Author(s)
      Ferensa Oemry, 中西寛, 笠井秀明
    • Organizer
      第51回真空に関する連合講演会
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2010 Annual Research Report
  • [Presentation] グラフェン表面におけるイオン液体カチオン分子吸着に関する理論的研究2010

    • Author(s)
      谷正則, 坂上護, 中西寛, 笠井秀明
    • Organizer
      第51回真空に関する連合講演会
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2010 Annual Research Report
  • [Presentation] DFT Study on the Interaction of O_2 Molecule with Co-(6)Ppy Clusters2010

    • Author(s)
      Saputro Adhitya Gandazyus, Dipojono Hermawan Kresno, Aspera Susan Menez, 笠井秀明
    • Organizer
      第51回真空に関する連合講演会
    • Place of Presentation
      大阪大学(大阪)
    • Related Report
      2010 Annual Research Report
  • [Presentation] グラフェン表面上のC_7H_<12>ON^+カチオン分子吸着に関する理論的研究2010

    • Author(s)
      谷正則, 坂上護, 中西寛, 笠井秀明, 上谷昌稔, 岡昭範
    • Organizer
      日本物理学会2010年秋季大会会
    • Place of Presentation
      大阪府立大学(大阪)
    • Related Report
      2010 Annual Research Report
  • [Presentation] First Principle Calculation of C_7H_<12>ON^+ Cation Adsorption on Graphene2010

    • Author(s)
      Masanori Tani, Mamoru Sakaue, Hiroshi Nakanishi, Wison Agerico Dino, Hideaki Kasai
    • Organizer
      Third International Symposium on Atomically Controlled Fabrication Technology
    • Place of Presentation
      Osaka University Nakanoshima Centor, Osaka
    • Related Report
      2010 Annual Research Report
  • [Presentation] Lithium diffusion in Si on SWCNT2010

    • Author(s)
      Mary Clare Sison Escano, Wilson Agerico Dino, Hideaki Kasai
    • Organizer
      15th Osaka University-De La Salle University Academic Workshop
    • Place of Presentation
      De La Salle University, Philippines
    • Related Report
      2010 Annual Research Report
  • [Presentation] First Principles Study of O_2 Adsorption and Dissociation on Graphitic Carbon Nitride (g-C_3N_4)2010

    • Author(s)
      Susan Aspera, Hiroshi Nakanishi, Hideaki Kasai, Hiroyuki Kawai
    • Organizer
      15th Osaka University-De La Salle University Academic Workshop
    • Place of Presentation
      De La Salle University, Philippines
    • Related Report
      2010 Annual Research Report
  • [Presentation] Selective oxidation of Fe-filled single-walled carbon nanotubes by hydrogen peroxide2010

    • Author(s)
      Joaquin Moreno, Melanie Y.David, Hideaki Kasai
    • Organizer
      15th Osaka University-De La Salle University Academic Workshop
    • Place of Presentation
      De La Salle University, Philippines
    • Related Report
      2010 Annual Research Report
  • [Book] 未来を拓く元素戦略 持続可能な社会を実現する化学2013

    • Author(s)
      岸浩史, 國貞雄治, 笠井秀明
    • Total Pages
      202
    • Publisher
      化学同人
    • Related Report
      2012 Final Research Report
  • [Book] 未来を拓く元素戦略 持続可能な社会を実現する化学2013

    • Author(s)
      岸浩史, 國貞雄治, 笠井秀明
    • Total Pages
      202
    • Publisher
      化学同人
    • Related Report
      2012 Annual Research Report
  • [Book] 抵抗変化メモリの知的材料設計2012

    • Author(s)
      笠井秀明, 岸浩史
    • Total Pages
      74
    • Publisher
      大阪大学出版会
    • Related Report
      2012 Final Research Report
  • [Book] 抵抗変化メモリの知的材料設計2012

    • Author(s)
      笠井秀明, 岸浩史
    • Total Pages
      74
    • Publisher
      大阪大学出版会
    • Related Report
      2012 Annual Research Report
  • [Book] 密度汎関数法の発展 マテリアルデザインへの応用2011

    • Author(s)
      笠井秀明、坂上護
    • Publisher
      シュプリンガー・ジャパン
    • Related Report
      2012 Final Research Report
  • [Book] 「密度汎関数法の発展マテリアルデザインへの応用」第III部応用編第6章表面反応,ナノ構造の制御2011

    • Author(s)
      笠井秀明、坂上護
    • Publisher
      シュプリンガー・ジャパン
    • Related Report
      2011 Annual Research Report
  • [Remarks] Kasai Laboratory

    • URL

      http://www.dyn.ap.eng.osaka-u.ac.jp/web/publications.html

    • Related Report
      2012 Final Research Report
  • [Remarks] Kasai Laboratory

    • URL

      http://www.dyn.ap.eng.osaka-u.ac.jp/web/publications.html

    • Related Report
      2012 Annual Research Report
  • [Patent(Industrial Property Rights)] 物質中の原子・分子の量子状態推定方法2012

    • Inventor(s)
      笠井秀明, 中西寛
    • Industrial Property Rights Holder
      国立大学法人大阪大学
    • Industrial Property Number
      2012-016133
    • Filing Date
      2012-01-30
    • Related Report
      2012 Final Research Report 2011 Annual Research Report
  • [Patent(Industrial Property Rights)] 不揮発性メモリセル、これを備える不揮発性メモリ装置および遷移金属酸化物の選定方法2012

    • Inventor(s)
      笠井秀明,中西寛,岸浩史
    • Industrial Property Rights Holder
      国立大学法人大阪大学
    • Industrial Property Number
      2012-008516
    • Filing Date
      2012-01-18
    • Related Report
      2012 Final Research Report
  • [Patent(Industrial Property Rights)] 不揮発性メモリセル、これを備える不揮発性メモリ装置および遷移金属酸化物の選定方法2012

    • Inventor(s)
      笠井秀明, 中西寛, 岸浩史
    • Industrial Property Rights Holder
      国立大学法人大阪大学
    • Industrial Property Number
      2012-008516
    • Filing Date
      2012-01-18
    • Related Report
      2011 Annual Research Report
  • [Patent(Industrial Property Rights)] 窒素酸化物浄化触媒2011

    • Inventor(s)
      笠井秀明,中西寛,岸浩史
    • Industrial Property Rights Holder
      国立大学法人大阪大学
    • Industrial Property Number
      2011-160286
    • Filing Date
      2011-07-21
    • Related Report
      2012 Final Research Report
  • [Patent(Industrial Property Rights)] 窒素酸化物浄化触媒2011

    • Inventor(s)
      笠井秀明, 中西寛, 岸浩史
    • Industrial Property Rights Holder
      国立大学法人大阪大学
    • Industrial Property Number
      2011-160286
    • Filing Date
      2011-07-21
    • Related Report
      2011 Annual Research Report

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Published: 2010-08-23   Modified: 2019-07-29  

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