Direct ab-initio MD Study on real time reaction dynamics of solvation clusters.

• Project/Area Number: 21550002
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: TACHIKAWA Hiroto 北海道大学, 大学院・工学研究院, 助教 (10207045)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000); Fiscal Year 2011: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2010: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000); Fiscal Year 2009: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
• Keywords: クラスター / 反応動力学 / 微視的溶媒和 / イオン化 / 電子捕捉 / SN2反応 / 溶媒和電子 / 氷表面 / 密度汎関数法 / 分子動力学法 / アブイニシオ法 / 溶媒和 / 再配向 / ダイナミクス

Research Abstract

Reaction dynamics of micro-solvated molecules have been investigated by means of direct ab-initio molecular dynamics (MD) method. The purposes of this study are to elucidate the dominant factor on the reaction channels in clusters, and to develop a new technique to control the reaction channels. It was found that the temperature of cluster dominates on the reaction channel in case of ionization.

Research Products

• [Journal Article] Diffusion of the Li+ ion on C60 : A DFT and Molecular Dynamics (MD) Study (2011)
  • Author(s): H. Tachikawa
  • Journal Title: J. Phys. Chem. C. Volume: 115 Pages: 20406-20411
• [Journal Article] Collision Induced Complex Formation following Electron capture of SO2-H2O Complex interacting with Argon Atoms (2011)
  • Author(s): H. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: 115 Pages: 9091-9096
• [Journal Article] Ionization dynamics of a water dimer : specific reaction selectivity (2011)
  • Author(s): H. Tachikawa
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 13 Pages: 11206-11212
• [Journal Article] Electronic states of hydrogen atom trapped in diamond lattice (2011)
  • Author(s): H. Tachikawa
  • Journal Title: Chem. Phys. Lett. Volume: 513 Pages: 94-98
• [Journal Article] Ionization dynamics of aminopyridine dimer : a direct ab initio molecular dynamics (MD) study (2011)
  • Author(s): H. Tachikawa, T. Fukuzumi
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 13 Pages: 5881-5887
• [Journal Article] Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule (2011)
  • Author(s): H. Tachikawa, H. Kawabata
  • Journal Title: Theoret. Chem. Accounts Volume: 128 Pages: 207-213
  • NAID: 120003660579
• [Journal Article] Density Functional Theory Study of Boron-and Nitrogen-Atom-Doped Graphene Chips (2011)
  • Author(s): H. Tachikawa, T. Iyama, K. Azumi
  • Journal Title: Jpn. J. Appl. Phys. Volume: 50
  • NAID: 210000138356
• [Journal Article] Ground and Low-lying Excited Electronic States of Graphene Flakes : A Density Functional Theory (DFT) Study (2011)
  • Author(s): H. Tachikawa, H. Kawabata
  • Journal Title: J. Phys. B. Volume: 44 Pages: 205105-205105
• [Journal Article] Ab-initio theoretical calculations of the electronic excitation energies of small water clusters (2011)
  • Author(s): H. Tachikawa, A. Yabushita and M. Kawasaki
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 13 Pages: 20745-20749
• [Journal Article] DFT study on the interaction of Fullerene (C60) with hydroxyl radical (OH) (2011)
  • Author(s): H. Tachikawa, T. Iyama, S. Abe
  • Journal Title: Phys. Proc. Volume: 14 Pages: 139-142
• [Journal Article] Evaporation processes of water molecules from graphene edge : DFT and MD study (2011)
  • Author(s): S. Abe, Y. Nagoya, F. Watari, H. Tachikawa
  • Journal Title: Comput. Mater. Sci. Volume: 50 Pages: 2640-2643
• [Journal Article] Density Functional Theory Study on the Water Clusters on Graphene Chip (2011)
  • Author(s): S. Abe, Y. Nagoya, F. Watari, H. Tachikawa
  • Journal Title: Jpn. J. Appl. Phys. Volume: 50
  • NAID: 210000138355
• [Journal Article] Density Functional Theory Study of the Interaction of Magnesium Ions with Graphene Chip (2011)
  • Author(s): K. Kato, T. Iyama, H. Tachikawa
  • Journal Title: Jpn. J. Appl. Phys. Volume: 50
  • NAID: 210000138354
• [Journal Article] DFT Study on the Interaction of Carbon Nano-Materials with Sodium Ion and Atom (2011)
  • Author(s): T. Fukuzumi, H. Tachikawa, K. Azumi
  • Journal Title: Mol. Cryst. Liq. Cryst. Volume: 538 Pages: 61-66
• [Journal Article] Diffusion of the Li+ ion on C60 : A DFT and Molecular Dynamics (MD) Study (2011)
  • Author(s): H.Tachikawa
  • Journal Title: J.Phys.Chem.C. Volume: 115 Issue: 42 Pages: 20406-20411
  • DOI: 10.1021/jp204608s
  • Peer Reviewed
• [Journal Article] Collision Induced Complex Formation following Electron capture of SO2-H2O Complex interacting with Argon Atoms (2011)
  • Author(s): H.Tachikawa
  • Journal Title: J.Phys.Chem.A Volume: 115 Issue: 33 Pages: 9091-9096
  • DOI: 10.1021/jp202778t
  • Peer Reviewed
• [Journal Article] Ionization dynamics of a water dimer : specific reaction selectivity (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Phys.Chem.Chem.Phys Volume: 13 Issue: 23 Pages: 11206-11212
  • DOI: 10.1039/c0cp02861d
  • Peer Reviewed
• [Journal Article] Electronic states of hydrogen atom trapped in diamond lattice (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Chem.Phys.Lett. Volume: 513 Issue: 1-3 Pages: 94-98
  • DOI: 10.1016/j.cplett.2011.07.074
  • Peer Reviewed
• [Journal Article] Ionization dynamics of aminopyridine dimer : a direct ab initio molecular dynamics (MD) study (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Phys.Chem.Chem.Phys Volume: 13 Issue: 13 Pages: 5881-5887
  • DOI: 10.1039/c0cp01542c
  • Peer Reviewed
• [Journal Article] Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Theoret.Chem.Accounts Volume: 128 Issue: 2 Pages: 207-213
  • DOI: 10.1007/s00214-010-0822-7
  • NAID: 120003660579
  • Peer Reviewed
• [Journal Article] Density Functional Theory Study of Boron- and Nitrogen-Atom-Doped Graphene Chips (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Jpn.J.Appl.Phys. Volume: 50 Issue: 1S2 Pages: 01BJ03-01BJ03
  • DOI: 10.1143/jjap.50.01bj03
  • NAID: 210000138356
  • Peer Reviewed
• [Journal Article] Ground and Low-lying Excited Electronic States of Graphene Flakes : A Density Functional Theory (DFT) Study (2011)
  • Author(s): H.Tachikawa
  • Journal Title: J.Phys.B Volume: 44 Issue: 20 Pages: 205-105
  • DOI: 10.1088/0953-4075/44/20/205105
  • Peer Reviewed
• [Journal Article] Ab-initio theoretical calculations of the electronic excitation energies of small water clusters (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Phys.Chem.Chem.Phys Volume: 13 Pages: 20745-20749
  • Peer Reviewed
• [Journal Article] DFT study on the interaction of Fullerene (C60) with hydroxyl radical (OH) (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Phys.Proc. Volume: 14 Pages: 139-142
  • Peer Reviewed
• [Journal Article] Evaporation processes of water molecules from graphene edge : DFT and MD study (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Comput.Mater.Sci Volume: 50 Issue: 9 Pages: 2640-2643
  • DOI: 10.1016/j.commatsci.2011.04.009
  • Peer Reviewed
• [Journal Article] Density Functional Theory Study on the Water Clusters on Graphene Chip (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Jpn.J.Appl.Phys Volume: 50 Issue: 1S2 Pages: 01BJ02-01BJ02
  • DOI: 10.1143/jjap.50.01bj02
  • NAID: 210000138355
  • Peer Reviewed
• [Journal Article] Density Functional Theory Study of the Interaction of Magnesium Ions with Graphene Chip (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Jpn.J.Appl.Phys Volume: 50 Issue: 1S2 Pages: 01BJ01-01BJ01
  • DOI: 10.1143/jjap.50.01bj01
  • NAID: 210000138354
  • Peer Reviewed
• [Journal Article] DFT Study on the Interaction of Carbon Nano-Materials with Sodium Ion and Atom (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Mol.Cryst.Liq.Cryst. Volume: 538 Issue: 1 Pages: 61-66
  • DOI: 10.1080/15421406.2011.563642
  • Peer Reviewed
• [Journal Article] The Interaction Between Carbon Nanomaterials and Polypeptide : An in vitro and in silico Study (2011)
  • Author(s): H.Tachikawa
  • Journal Title: Mol.Cryst.Liq.Cryst. Volume: 538 Issue: 1 Pages: 258-264
  • DOI: 10.1080/15421406.2011.564083
  • Peer Reviewed
• [Journal Article] Electron Capture Dynamics of a Water Molecule Connected to a Cyclic Water Trimer : A Direct Ab Initio MD Approach (2010)
  • Author(s): Tachikawa H
  • Journal Title: J. Phys. Chem. A Volume: 114 Pages: 10309-10314
• [Journal Article] Electronic state dependence of the ion-molecule reaction CH3CN++CH3CN→CH4CN++CH2CN : Threshold electron-secondary ion coincidence (TESICO) and direct ab-initio molecular dynamics Study (2010)
  • Author(s): Tachikawa H., Fukuzumi, T., Koyano, I.
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 12 Pages: 15399-15405
• [Journal Article] Density functional theory (DFT) study on the effects of Li+ doping on electronic states of graphene (2010)
  • Author(s): Tachikawa H, Nagoya Y., Fukuzumi T.
  • Journal Title: J. POWER SOURCES Volume: 195 Pages: 6148-6152
• [Journal Article] Direct Ab Initio MD Study on the Electron Capture Dynamics of Hydroperoxy Radical (HOO)-Water Complexes (2010)
  • Author(s): Tachikawa H
  • Journal Title: J. Phys. Chem. A Volume: 114 Pages: 4951-4956
• [Journal Article] Direct ab initio MD study on the interaction of hydroperoxy radical (HOO) with water molecules (2010)
  • Author(s): Tachikawa H, Abe S
  • Journal Title: Phys. Chem. Chem, Phys. Volume: 12 Pages: 3904-3909
• [Journal Article] Effects of Fluorine Atom Substitution of Graphene Edge Site on the Diffusion of Lithium Ion (2010)
  • Author(s): Tachikawa H, Iyama T, Kawabata H
  • Journal Title: Jpn. J. Appl. Phys. Volume: 49
  • NAID: 210000067871
• [Journal Article] Density Functional Theory and Direct Molecular Dynamics Study of the Hydrogen Atom on a Finite-Sized Graphene (2010)
  • Author(s): Tachikawa H, Iyama T, Kawabata H
  • Journal Title: Jpn. J. Appl. Phys. Volume: 49
  • NAID: 210000067875
• [Journal Article] Density Functional Theory Method for Study of the Mechanism of C-H Bond Formation on Finite-Sized Graphene Surface (2010)
  • Author(s): Tachikawa H, Iyama T
  • Journal Title: Jpn. J. Appl. Phys. Volume: 49
  • NAID: 210000068694
• [Journal Article] Structures and Electronic States of Water Molecules on Graphene Surface : A Density Functional Theory Study (2010)
  • Author(s): Abe S, Nagoya Y, Watari F, Tachikawa H
  • Journal Title: Jpn. J. Appl. Phys. Volume: 49
  • NAID: 210000068695
• [Journal Article] Effects of Point Charges on the Excitation Energies of Protonated Schiff Base of Retinal (2010)
  • Author(s): Iyama T, Kawabata H, Tachikawa H
  • Journal Title: Synth. React. Inorg., Met.-Org., Nano-Met. Chem. Volume: 40 Pages: 306-311
• [Journal Article] Intra-molecular Carrier Pathway Analysis in One-Dimensional Fused Furan Polymer (2010)
  • Author(s): Ohmori S, Kawabatay H, Tokunaga K, Tachikawa H
  • Journal Title: Jpn. J. Appl. Phys. Volume: 49
  • NAID: 210000067841
• [Journal Article] Interaction of Water Molecules with Graphene : A Density Functional Theory and Molecular Dynamics Study (2010)
  • Author(s): Abe S, Nagoya Y, Watari F, Tachikawa H
  • Journal Title: Jpn. J. Appl. Phys. Volume: 49
  • NAID: 210000067876
• [Journal Article] Direct Ab Initio MD Study on the Electron Capture Dynamics of Hydroperoxy Radical (HOO)-Water Complexes (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 114 Pages: 4951-4956
  • Peer Reviewed
• [Journal Article] Electron Capture Dynamics of a Water Molecule Connected to a Cyclic Water Trimer : A Direct Ab Initio MD Approach (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JOURNAL OF PHYSICAL CHEMISTRY A Volume: 114 Pages: 10309-10314
  • Peer Reviewed
• [Journal Article] Direct ab initio MD study on the interaction of hydroperoxy radic al (HOO) with water molecules (2010)
  • Author(s): H.Tachikawa
  • Journal Title: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Pages: 3904-3909
  • Peer Reviewed
• [Journal Article] Density Functional Theory Method for Study of the Mechanism of C-H Bond Formation on Finite-Sized Graphene Surface (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 49
  • NAID: 210000068694
  • Peer Reviewed
• [Journal Article] Density Functional Theory and Direct Molecular Dynamics Study of the Hydrogen Atom on a Finite-Sized Graphene (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 49
  • NAID: 210000067875
  • Peer Reviewed
• [Journal Article] Effects of Fluorine Atom Substitution of Graphene Edge Site on the Diffusion of Lithium Ion (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 49
  • NAID: 210000067871
  • Peer Reviewed
• [Journal Article] Electronic state dependence of the ion-molecule reaction CH3CN++CH3CN->CH4CN++CH2CN : threshold electron-secondary ion coincidence (TESICO) and direct ab initio molecular dynamics study (2010)
  • Author(s): H.Tachikawa
  • Journal Title: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 12 Pages: 15399-15405
  • Peer Reviewed
• [Journal Article] Density functional theory (DFT) study on the effects of Li+ doping on electronic states of graphene (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JOURNAL OF POWER SOURCES Volume: 195 Pages: 6148-6152
  • Peer Reviewed
• [Journal Article] Effects of Point Charges on the Excitation Energies of Protonated Schiff Base of Retinal (2010)
  • Author(s): H.Tachikawa
  • Journal Title: SYNTHESIS AND REACTIVITY IN INORGANIC METAL-ORGANIC AND NANO-METAL CHEMISTRY Volume: 40 Pages: 306-311
  • Peer Reviewed
• [Journal Article] Structures and Electronic States of Water Molecules on Graphene Surface : A Density Functional Theory Study (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 49
  • NAID: 210000068695
  • Peer Reviewed
• [Journal Article] Interaction of Water Molecules with Graphene : A Density Functional Theory and Molecular Dynamics Study (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 49
  • NAID: 210000067876
  • Peer Reviewed
• [Journal Article] Effects of 2-buthyne-1, 4-diol additive on electrodeposited Ni films from a Watts-type bath (2010)
  • Author(s): H.Tachikawa
  • Journal Title: ELECTROCHIMICA ACTA Pages: 8570-8578
  • Peer Reviewed
• [Journal Article] Intra-molecular Carrier Pathway Analysis in One-Dimensional Fused Furan Polymer (2010)
  • Author(s): H.Tachikawa
  • Journal Title: JAPANESE JOURNAL OF APPLIED PHYSICS Volume: 49
  • NAID: 210000067841
  • Peer Reviewed
• [Journal Article] MD simulation of the interaction of magnesium with graphene (2009)
  • Author(s): H. Tachikawa, T. Iyama, H. Kawabata
  • Journal Title: Thin Solid Films Volume: 518 Pages: 877-879
• [Journal Article] Molecular design of high performance fused porphyrin one-dimensional wire : A DFT study (2009)
  • Author(s): S. Ohmori, H. Kawabata, K. Tokunaga, H. Tachikawa
  • Journal Title: Thin Solid Films Volume: 518 Pages: 901-905
• [Journal Article] DFT and direct ab-initio MD study on hyperfine coupling constants of methyl radicals adsorbed on model surface of silica gel (2009)
  • Author(s): T. Takada, H. Tachikawa
  • Journal Title: J. Mol. Cat. A-Chemical Volume: 311 Pages: 54-60
• [Journal Article] A Density Functional Theory Study of Ground and Low-Lying Excited Electronic States in Defective Graphenes (2009)
  • Author(s): H.Tachikawa, Y. Nagoya, H. Kawabata
  • Journal Title: J. Chem. Theor. Comput. Volume: 5 Pages: 2101-2107
• [Journal Article] A direct ab initio molecular dynamics (MD) study on the benzophenone-water 1 : 1 complex (2009)
  • Author(s): H. Tachikawa, T. Iyama, K. Kato
  • Journal Title: Phys. Chem. Chem, Phys. Volume: 11 Pages: 6008-6014
• [Journal Article] Ab-Initio and MD Studies on the Interaction of Carbon Nano-Materials with Alkali Ion and Atom (2009)
  • Author(s): T. Iyama, K. Kato, H. Kawabata, H. Tachikawa, and K Azumi
  • Journal Title: Mol. Cryst. Liq. Cryst. Volume: 504 Pages: 140-146
• [Journal Article] Interaction of Lithium Ion (Li+) with Chlorinated Graphene (Cl-Graphene) Surface : A Direct Ab-Initio MD Study (2009)
  • Author(s): H. Kawabata, T. Iyama, H. Tachikawa
  • Journal Title: Mol. Cryst. Liq. Cryst. Volume: 504 Pages: 147-154
• [Journal Article] Electronic States of Defect Sites of Graphene Model Compounds : A DFT and Direct Molecular Orbital-Molecular Dynamics Study (2009)
  • Author(s): H. Tachikawa, H. Kawabata
  • Journal Title: J. Phys. Chem. C Volume: 113 Pages: 7603-7609
• [Journal Article] Maximum capacity of the hydrogen storage in water clusters (2009)
  • Author(s): H. Tachikawa, T. Iyama, H. Kawabata
  • Journal Title: Phys. Chem. Liq. Volume: 47 Pages: 103-109
• [Journal Article] γ-Selective Cross-Coupling Reactions of Potassium Allyl-trifluoroborates with Haloarenes Catalyzed by a Pd(0)/D-t-BPF or Pd(0)/Josiphos ((R, S)-CyPF-t-Bu) Complex : Mechanistic Studies on Transmetalation and Enantioselection (2009)
  • Author(s): Y. Yamamoto, S. Takada, N. Miyaura, T. Iyama, and H. Tachikawa
  • Journal Title: ORGANOMETALLICS Volume: 28 Pages: 152-160
• [Journal Article] Maximum capacity of the hydrogen storage in water clusters (2009)
  • Author(s): H. Tachikawa, T. Iyama, H. Kawabata
  • Journal Title: Physics and Chemistry of Liquids Volume: 47(1) Pages: 103-109
• [Journal Article] A DFT and MD Study on the Interaction of Carbon Nano-Materials with Metal Ions (2009)
  • Author(s): S. Abe, F. Watari, T. Takada, H. Tachikawa
  • Journal Title: Mol. Cryst. Liq. Cryst. Volume: 505 Pages: 289-296
• [Journal Article] DFT and direct MD study of the diffusion of sodium ion on graphenes (2009)
  • Author(s): H. Tachikawa, H. Kawabata
  • Journal Title: Thin Solid Films Volume: 518 Pages: 873-876
• [Journal Article] Electronic States of Defect Sites of Graphene Model Compounds : A DFT and Direct Molecular Orbital-Molecular Dynamics Study (2009)
  • Author(s): H.Tachikawa
  • Journal Title: J.Phys.Chem.C 113 Pages: 7603-7609
  • Peer Reviewed
• [Journal Article] A Density Functional Theory Study of Ground and Low-Lying Excited Electronic States in Defective Graphenes (2009)
  • Author(s): H.Tachikawa
  • Journal Title: J.Chem.Theort.Comput. 5 Pages: 2101-2107
  • Peer Reviewed
• [Journal Article] A direct ab initio molecular dynamics(MD)study on the benzophenonewater 1:1 complex (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Phys.Chem.Chem.Phys. 11 Pages: 6008-6014
  • Peer Reviewed
• [Journal Article] DFT and direct MD study of the diffusion of sodium ion on graphenes (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Thin Sold Films 518 Pages: 873-876
  • Peer Reviewed
• [Journal Article] MD simulation of the interaction of magnesium with graphene (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Thin Sold Films 518 Pages: 877-879
  • Peer Reviewed
• [Journal Article] Maximum capacity of the hydrogen storage in water clusters (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Phys.Chem.Liquids 47 Pages: 103-109
  • Peer Reviewed
• [Journal Article] Ab-Initio and MD Studies on the Interaction of Carbon Nano-Materials with Alkali Ion and Atom (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Mol.Crst.Liq.Crst 505 Pages: 140-146
  • Peer Reviewed
• [Journal Article] Molecular design of high performance fused porphyrin one-dimensional wire : A DFT study (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Thin Sold Films 518 Pages: 901-905
  • Peer Reviewed
• [Journal Article] DFT and direct ab-initio MD study on hyperfine coupling constants of methyl radicals adsorbed on model surface of silica gel (2009)
  • Author(s): H.Tachikawa
  • Journal Title: J.Mol.Catal.A. 311 Pages: 54-60
  • Peer Reviewed
• [Journal Article] A DFT and MD Study on the Interaction of Carbon Nano-Materials with Metal Ions (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Mol.Crst.Liq.Crst. 505 Pages: 289-296
  • Peer Reviewed
• [Journal Article] Interaction of Lithium Ion(Li+)with Chlorinated Graphene(Cl- Graphene)Surface : A Direct Ab-Initio MD Study (2009)
  • Author(s): H.Tachikawa
  • Journal Title: Mol.Crst.Liq.Crst. 505 Pages: 147-154
  • Peer Reviewed
• [Journal Article] Gamma-Selective Cross-Coupling Reactions of Potassium Allyltrifluoroborates with Haloarenes Catalyzed by a Pd(0)/D-t-BPF or Pd(0)/Josiphos((R, S)-CyPF-t-Bu)Complex : Mechanistic Studies on Transmetalation and Enantioselection (2009)
  • Author(s): H.Tachikawa
  • Journal Title: ORGANOMETALLICS 28 Pages: 152-160
  • Peer Reviewed
• [Journal Article] SN2反応を実時間で見る! (2009)
  • Author(s): 田地川浩人
  • Journal Title: 化学 64 Pages: 62-63
• [Presentation] DFT and Molecular Dynamics (MD) Study on the Interaction of Metal with C60 Surfaces (2011)
  • Author(s): H.Tachikawa
  • Organizer: 21st International Photovoltaic Science and Engineering Conference (PVSEC21)
  • Place of Presentation: シーホークホテル(福岡)
  • Year and Date: 2011-12-01
• [Presentation] DFT and Molecular Dynamics (MD) Study on the Interaction of Metal with C60 Surfaces (2011)
  • Author(s): H. Tachikawa
  • Organizer: 21st International Photovoltaic Science and Engineering Conference (PVSEC21)
  • Place of Presentation: Fukuoka
  • Year and Date: 2011-11-30
• [Presentation] DFT STUDY ON THE INTERACTION OF RADICALS AND ATOMS WITH THE GRAPHENE AND C60 SURFACES (2011)
  • Author(s): T. Fukuzumi, H. Tachikawa
  • Organizer: 21st International Photovoltaic Science and Engineering Conference (PVSEC21)
  • Place of Presentation: Fukuoka
  • Year and Date: 2011-11-30
• [Presentation] A DFT study on Interaction of Ethylene Carbonate and Nano Carbon Materials (2011)
  • Author(s): S. Abe, Y. Nagoya, F. Warari, H. Tachikawa
  • Organizer: 21st International Photovoltaic Science and Engineering Conference (PVSEC21)
  • Place of Presentation: Fukuoka
  • Year and Date: 2011-11-30
• [Presentation] 光によって引き起こされる溶媒和過程の実時間追尾:ダイレクト・アブイニシオMD法 によるアプローチ (2011)
  • Author(s): 井山 哲二、田地川 浩人
  • Organizer: 分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター
  • Year and Date: 2011-09-23
• [Presentation] Diffusion Dynamics of the Li ion on fullerene C60 (2011)
  • Author(s): H. Tachikawa
  • Organizer: M & BE 2011
  • Place of Presentation: Sendai
  • Year and Date: 2011-03-10
• [Presentation] DFT Study on the interaction of metal atoms with graphene chip (2011)
  • Author(s): K. Kato, H. Tachikawa
  • Organizer: M & BE 2011
  • Place of Presentation: Sendai
  • Year and Date: 2011-03-10
• [Presentation] DFT Study on the Interaction of radicals and atoms with the graphene surface C60 (2011)
  • Author(s): H. Fukuzumi, H. Tachikawa
  • Organizer: M & BE 2011
  • Place of Presentation: Sendai
  • Year and Date: 2011-03-10
• [Presentation] DFT Study on Hydrogen Adsorption/ Desorption Reversible Processes on Graphene Surface (2011)
  • Author(s): H. Kawabata, H. Tachikawa
  • Organizer: M & BE 2011
  • Place of Presentation: Sendai
  • Year and Date: 2011-03-10
• [Presentation] Density Functional Theory Study on the Reactions of Fullerene (C60) with Radicals (2011)
  • Author(s): T. Iyama, H. Tachikawa
  • Organizer: M & BE 2011
  • Place of Presentation: Sendai
  • Year and Date: 2011-03-10
• [Presentation] 紫外線によるDNA損傷の理論的研究 (2011)
  • Author(s): 福澄孝博、田地川浩人
  • Organizer: 日本化学会北海道支部2011年冬季研究発表会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-02-01
• [Presentation] 水素結合クラスターの電子状態と動的挙動 (2011)
  • Author(s): 高田知哉、今野勇司、田地川浩人
  • Organizer: 日本化学会北海道支部2011年冬季研究発表会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-02-01
• [Presentation] グラフェン・チップ上の金属原子の電子状態と動的挙動 (2011)
  • Author(s): 加藤晃一、井山哲二、田地川浩人
  • Organizer: 日本化学会北海道支部2011年冬季研究発表会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-02-01
• [Presentation] 水素化したフラーレンの電子状態と動的挙動 (2011)
  • Author(s): 井山哲二、加藤晃一、川畑弘、田地川浩人
  • Organizer: 日本化学会北海道支部2011年冬季研究発表会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-02-01
• [Presentation] 水素化グラフェン表面からの水素分子脱離メカニズム (2011)
  • Author(s): 川畑弘、田地川浩人
  • Organizer: 日本化学会北海道支部2011年冬季研究発表会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-02-01
• [Presentation] カーボンナノチューブとタンパクとの相互作用 (2011)
  • Author(s): 阿部薫明、小峰梨果、石川紘佑、亘理文夫、田地川浩人
  • Organizer: 日本化学会北海道支部2011年冬季研究発表会
  • Place of Presentation: 北海道大学
  • Year and Date: 2011-02-01
• [Presentation] DNA損傷チミンダイマーの修復反応ダイナミクス:ダイレクト・アブイニシオMD法によるアプローチ (2010)
  • Author(s): 田地川浩人
  • Organizer: 第4回分子科学討論会
  • Place of Presentation: 豊中市(大阪大学)
  • Year and Date: 2010-09-23
• [Presentation] DNA損傷チミンダイマーの修復反応ダイナミクス:ダイレクト・アブイニシオMD法によるアプローチ (2009)
  • Author(s): 田地川浩人
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋大学名古屋
  • Year and Date: 2009-09-23
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