高橋 修OSAMU TAKAHASHI

Last Updated :2024/02/01

所属・職名
大学院先進理工系科学研究科 准教授

基本情報

学位

  • 博士(理学) (広島大学)
  • 理学修士 (広島大学)

研究分野

  • 総合理工 / 計算科学 / 計算科学

研究キーワード

  • 理論
  • 軌跡計算
  • ポテンシャル曲面
  • 水素結合
  • エネルギー移動
  • オージェ崩壊
  • 弱い分子間相互作用
  • 単分子分解
  • 内殻励起

所属学会

教育活動

授業担当

  1. 2023年, 学部専門, 1ターム, 化学概説A
  2. 2023年, 学部専門, 4ターム, 先端化学
  3. 2023年, 学部専門, セメスター(前期), 卒業研究
  4. 2023年, 学部専門, セメスター(後期), 卒業研究
  5. 2023年, 学部専門, セメスター(前期), 化学実験I
  6. 2023年, 学部専門, セメスター(後期), 化学実験II
  7. 2023年, 学部専門, 2ターム, 量子化学
  8. 2023年, 修士課程・博士課程前期, 1ターム, 化学特別演習A
  9. 2023年, 修士課程・博士課程前期, 2ターム, 化学特別演習A
  10. 2023年, 修士課程・博士課程前期, 3ターム, 化学特別演習B
  11. 2023年, 修士課程・博士課程前期, 4ターム, 化学特別演習B
  12. 2023年, 修士課程・博士課程前期, 年度, 化学特別研究
  13. 2023年, 博士課程・博士課程後期, 年度, 化学特別研究
  14. 2023年, 修士課程・博士課程前期, 1ターム, サステナブル物質科学

研究活動

学術論文(★は代表的な論文)

  1. Investigation of Multi-ionization Processes of Kr and Xe Using Short-pulse X-rays and Time-of-flight Apparatus, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 56巻, 6号, 20230328
  2. Interpretation of the X-Ray Emission Spectra of Liquid Water through Temperature and Isotope Dependence, PHYSICAL REVIEW LETTERS, 128巻, 8号, 20220225
  3. Identification of Valence Electronic States Reflecting the Hydrogen Bonding in Liquid Ethanol, JOURNAL OF PHYSICAL CHEMISTRY B, 126巻, 5号, pp. 1101-1107, 20220210
  4. A theoretical study of cadmium-ethylenediamine and -ammonia exciplexes. Comparison with experiments, Chemical Physics Letters, 207巻, 4,5,6号, pp. 379-383, 19930301
  5. Theoretical study of cadmium-and Mercury-ammonia exciplexes: Comparison with experiment, Journal of the Chemical Society= Faraday Transactions, 91巻, 21号, pp. 3795-3798, 19951101
  6. インターネットと化学情報, 化学工業, 9号, pp. -, 19960401
  7. A study of the magnetic field effects on the thermal unimolecular reactions, Proceedings of the 21st International Symposium on Shock Waves, 1巻, pp. 235-239, 19970401
  8. Photoabsorption and fluorescence excitation of malononitrile in the vacuum UV region, Chemical Physics Letters, 282巻, 5-6号, pp. 375-380, 19980101
  9. Simple SCF method with spin-orbit interaction, International Journal of Quantum Chemistry, 74巻, 5号, pp. 515-530, 19990101
  10. Initial decomposition process of energetic compound NTO, Proceedings of the 22nd International Symposium on Shock Waves, pp. 123-128, 20000401
  11. An efficient method for determining population decay of nonadiabatic unimolecular reactions, Prog. Theo. Phys. Supplement, 138巻, pp. 168-169, 20000401
  12. A theoretical study of the bifurcation reaction of formic acid: Dynamics around the Intrinsic Reaction Coordinate, Journal of Molecular Structure (Theochem), 545巻, pp. 197-205, 20010401
  13. Theoretical study on initial decomposition process of NTO dimer, Berichte der Bunsen-Gesellschaft. Physical Chemistry= Chemical Physics, 3巻, 14号, pp. 2742-2746, 20010401
  14. Theoretical studies on the molecular dependence of the bond dissociation after the core excitations; CH3OCO(CH2)nCN, n=0, 1, 2, Journal of Electron Spectroscopy and Related Phenomena, 120巻, 1-3号, pp. 137-148, 20010401
  15. The hydrogen bon character of the CH/pi interaction as evidenced by crystallographic database analyses and high-level ab initio calculations, Bulletin of the Chemical Society of Japan, 74巻, 12号, pp. 2421-2430, 20010401
  16. Mechanism of ion desorption reaction of PMMA thin film induced by core excitation, Journal of Electron Spectroscopy and Related Phenomena, 114-116巻, pp. 591-596, 20010401
  17. Possibility of the Magnetic Field Efect on the Thermal Decomposition N2O: Molecular dynamics simulation, Chemical Physics Letters, 338巻, 5-6号, pp. 398-406, 20010401
  18. A Theoretical Study of the Bifurcation Reaction of Formic Acid: Dynamics around the Intrinsic Reaction Coordinate, Journal of Molecular Structure (Theochem), 545巻, pp. 197-205, 20010401
  19. BSSE Free SCF for Molecular Interaction in Multi-Component System, The Journal of Chemical Physics, 115巻, 8号, pp. 3553-3560, 20010401
  20. Nonadiabatic unimolecular reaction kinetic theory based on l-th order semi-Markov model, The Journal of Chemical Physics, 116巻, 20号, pp. 8660-8676, 20020401
  21. A Theoretical Study of the Bifurcation Reaction II; Acetic Acid, Journal of Molecular Structure (Theochem), 584巻, 1-3号, pp. 249-256, 20020401
  22. Corrigendum to ``A Theoretical Study of the Bifurcation Reaction of Formic Acid; Dynamics around the Intrinsic Reaction Coordinate [J. Mol. Struct. (Theochem) 545(2001)197-205], Journal of Molecular Structure (Theochem), 585巻, 1-3号, pp. 265-265, 20020401
  23. The Conformation of 2-Phenylpropionaldehyde and 1-Phenylethyl Alkyl Ketones as Evidenced by Ab Initio Calculations. Relevance of the CH/$\pi$ and CH/O Interactions in Stereochemistry, Bulletin of the Chemical Society of Japan, 75巻, 8号, pp. 1777-1783, 20020401
  24. Theoretical studies on the Molecular Dependence of the Bond Dissociation after the Core Excitations. II: CH$_3$CO(CH$_2$)$_n$CN,n=0 -- 3, Journal of Computational Chemistry, 24巻, 11号, pp. 1329-1335, 20030401
  25. Theoretical study of initial decomposition process of energetic material Urea Nitrate, J. Phys. Chem. A, 107巻, 33号, pp. 6444-6450, 20030401
  26. Molecular orbital calculations of the substituent effect on intermolecular CH/$\pi$ interaction in C$_2$H$_3$X-C$_6$H$_6$ complexes (X=H, F, Cl, Br, and OH), Chem. Phys. Lett., 378巻, 5-6号, pp. 509-515, 20030401
  27. The Conformation of Alkyl 1-Phenylethyl Alcohols Studied by Ab Initio MO Calculations. Relevance of the CH/$\pi$ and OH/$\pi$ Hydrogen Bonds, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 76巻, 11号, pp. 2167-2173, 20031101
  28. The Alkyl/Phenyl Folded Conformation of Alkyl 1-Phenylethyl Sulfides and Sulfones as Evidenced by Ab initio MO Calculations. Implication to the 1,2-Asymmetric Induction, New. J. Chem.=, 27巻, 11号, pp. 1639-1643, 20030401
  29. The molecular structure of acyclic aralkyl compounds studied by a crystallographic database survey. Relevance of the intramolecular CH/$\pi$ hydrogen bond to conformation, New. J. Chem.=, 27巻, 11号, pp. 1609-1613, 20030401
  30. Theoretical estimation of molecular Auger spectra by electron population analysis, Journal of Electron Spectroscopy and Related Phenomena, 128巻, 2-3号, pp. 103-117, 20030401
  31. Prevalence of Alkyl/Phenyl Folded Conformations in Benzylic Compounds, C$_6$H$_5$CH$_2$-X-R (X=O, S, CH$_2$, CO, SO, SO$_2$); Significance of the CH/$\pi$ Interaction as Evidenced by High Level ab initio MO Calculations, Chemistry - A European Journal, 9巻, 3号, pp. 756-762, 20030401
  32. 内殻励起化学反応機構に対する理論的アプローチ, 真空, 46巻, 1号, pp. 15-19, 20030120
  33. General preference for alkyl/phenyl folded conformations. Relevance of the CH/pi and CH/O interactions to stereochemistry as evidenced by ab initio MO calculations, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 76巻, 2号, pp. 369-374, 200302
  34. Origin of the diastereofacial selectivity in the nucleophilic addition to chiral acyclic ketones. An ab initio MO study, New. J. Chem., 28巻, 3号, pp. 355-360, 20040401
  35. The Conformation of Alkyl Benzyl Alcohols Studied by ab initio MO Calculations - A Comparison with IR and NMR Spectroscopic Data, Euro. J. Org. Chem., pp. 2398-2403, 20041101
  36. Functional Dependence of Core-Excitation Energies, JOURNAL OF CHEMICAL PHYSICS, 121巻, 21号, pp. 10339-10345, 20040401
  37. Studies of the X-ray Absorption Spectra of Some Methylcyano Esters, J. Elec. Spec. Related Phenomena, 142巻, 2号, pp. 113-119, 20050401
  38. Molecularly Intact and Dissociative Adsorption of Water on Clean Cu(110): A Comparison with the Water/Ru(001) system, SURFACE SCIENCE, 585巻, pp. L183-L189, 20050401
  39. Unimolecular decomposition of formic acid in the gas phase -On the ratio of the competing reaction channels, J. Phys. Chem. A, 109巻, 24号, pp. 5352-5357, 20050601
  40. Origin of the pi-facial stereoselectivity in the addition of nucleophilic reagents to chiral aliphatic ketones as evidenced by high-level ab initio molecular-orbital calculations, CHEMISTRY-AN ASIAN JOURNAL, 1巻, 6号, pp. 852-859, 200612
  41. Theoretical study of ion desorption from PMMA and PiPAc thin films through core-excitation, J. Chem. Phys., 124巻, pp. 124901(1-8), 20060301
  42. Theoretical study of x-ray absorption spectra of small formic acid clusters, Chem. Phys. Lett., 419巻, 4-6号, pp. 501-505, 20060201
  43. Inner-shell excitation spectroscopy and fragmentation of small hydrogen-bonded clusters of formic acid after core-excitations at the oxygen K-edge, Journal of Chemical Physics, 125巻, 19号, pp. 194307/10, 20061001
  44. Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation, JOURNAL OF CHEMICAL PHYSICS, 124巻, 12号, 20060328
  45. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water, JOURNAL OF CHEMICAL PHYSICS, 124巻, 6号, 20060214
  46. Structure of water adsorbed on the open Cu(110) surface: H-up, H-down, or both?, CHEMICAL PHYSICS LETTERS, 429巻, 4-6号, pp. 415-419, 20061005
  47. High pressure effect of pressure on the vibrational structure of insensitive energetic material 5-nitro-2,4-dihydro-1,2,4-triazole-3-one, JOURNAL OF PHYSICAL CHEMISTRY A, 110巻, 32号, pp. 9816-9827, 20060817
  48. Inner-shell excitation spectroscopy and fragmentation of small hydrogen-bonded clusters of formic acid after core excitations at the oxygen K edge, JOURNAL OF CHEMICAL PHYSICS, 125巻, 19号, 20061121
  49. Origin of the gauche preference of n-propyl halides and related molecules investigated by ab initio MO calculations: Importance of the CH/n hydrogen bond, CHEMICAL PHYSICS LETTERS, 440巻, 1-3号, pp. 64-69, 20070525
  50. Systematics of the gradient on the resonant core-hole state, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 808巻, 1-3号, pp. 35-40, 20070430
  51. The anomeric effect revisited. A possible role of the CH/n hydrogen bond, CARBOHYDRATE RESEARCH, 342巻, 9号, pp. 1202-1209, 20070702
  52. Intramolecular CH center dot center dot center dot pi and CH center dot center dot center dot O interactions in the conformational stability of benzyl methyl ether studied by matrix-isolation infrared spectroscopy and theoretical calculations, JOURNAL OF MOLECULAR STRUCTURE, 827巻, 1-3号, pp. 155-164, 20070217
  53. Electron-ion-ion triple-coincidence spectroscopic study of site-specific fragmentation caused by Si : 2p core-level photoionization of F3SiCH2CH2Si(CH3)(3) vapor, PHYSICAL REVIEW A, 75巻, 2号, pp. 020502(R)/4, 200702
  54. Probing the electron delocalization in liquid water and ice at attosecond time scales, PHYSICAL REVIEW LETTERS, 99巻, 21号, 20071123
  55. The conformation of alkyl cyclohexanones and terpenic ketones. Interpretation for the'alkylketone effect' based on the CH/pi(C = O) hydrogen bond, TETRAHEDRON, 64巻, 10号, pp. 2433-2440, 20080303
  56. Hydrogen bonding in methanol clusters probed by inner-shell photoabsorption spectroscopy in the carbon and oxygen K-edge regions, JOURNAL OF CHEMICAL PHYSICS, 128巻, 12号, 20080328
  57. Origin of the axial-alkyl preference of (R)-alpha-phellandrene and related compounds investigated by high-level ab initio MO calculations. Importance of the CH/pi hydrogen bond, TETRAHEDRON, 64巻, 24号, pp. 5773-5778, 20080609
  58. Short-time maximum entropy method analysis of molecular dynamics simulation: Unimolecular decomposition of formic acid, CHEMICAL PHYSICS, 351巻, 1-3号, pp. 7-12, 20080703
  59. Kinetic and modeling studies on ETBE pyrolysis behind reflected shock waves, CHEMICAL PHYSICS LETTERS, 451巻, 4-6号, pp. 192-197, 20080121
  60. High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs, CHEMICAL PHYSICS LETTERS, 460巻, 4-6号, pp. 387-400, 20080730
  61. Selective observation of the two oxygen atoms at different sites in the carboxyl group (-COOH) of liquid acetic acid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11巻, 11号, pp. 1679-1682, 2009
  62. Molecular Dynamics Studies of the Structural Change in 1,3-Diamino-2,4,6-trinitrobenzene (DATB) in the Crystalline State under High Pressure, JOURNAL OF PHYSICAL CHEMISTRY A, 113巻, 11号, pp. 2551-2560, 20090319
  63. The Origin of the Relative Stability of Axial Conformers of Cyclohexane and Cyclohexanone Derivatives: Importance of the CH/n and CH/pi Hydrogen Bonds, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 82巻, 2号, pp. 272-276, 20090215
  64. The conformation of levopimaric acid investigated by high-level ab initio MO calculations. Possibility of the CH/pi hydrogen bond, TETRAHEDRON, 65巻, 17号, pp. 3525-3528, 20090425
  65. The origin of the generalized anomeric effect: possibility of CH/n and CH/pi hydrogen bonds., The origin of the generalized anomeric effect: possibility of CH/n and CH/pi hydrogen bonds., 344巻, 10号, pp. 1225-1229, 2009
  66. Identification of valence electronic states of aqueous acetic acid in acid-base equilibrium using site-selective X-ray emission spectroscopy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11巻, 39号, pp. 8676-8679, 2009
  67. Chemical bond elongation following core-excitation of ammonia: resonant Auger spectra calculation, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 42巻, 24号, 20091228
  68. Shock tube and modeling study of isobutene pyrolysis and oxidation, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32巻, pp. 453-460, 2009
  69. The inhomogeneous structure of water at ambient conditions, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106巻, 36号, pp. 15214-15218, 20090908
  70. Site-specific behavior in de-excitation spectra of F3SiCH2CH2Si(CH3)(3) in the Si 1s excitation region, JOURNAL OF CHEMICAL PHYSICS, 131巻, 16号, 20091028
  71. Hydrogen bonding in acetone clusters probed by near-edge x-ray absorption fine structure spectroscopy in the carbon and oxygen K-edge regions, JOURNAL OF CHEMICAL PHYSICS, 131巻, 17号, 20091107
  72. Auger-electron spectra of F3SiCH2CH2Si(CH3)(3) obtained by using monochromatized synchrotron radiation, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 175巻, 1-3号, pp. 14-20, 200912
  73. Inner-shell excitation and fragmentation of small acetaldehyde clusters at the oxygen K-edge, Nuclear Instruments and Methods in Physical Research A, 619巻, 1-3号, pp. 388-392, 20100401
  74. Vibrationally resolved resonant x-ray emission spectra of diatomic molecules, J. Phys. Conference Series, 235巻, pp. 012016-11, 20100401
  75. Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region, J. Phys. Conference Series, 235巻, pp. 012017-10, 20100401
  76. X-ray absorption spectra of SiF4 and Si(CH3)4 in the Si K-shell excitation region, J. Phys. Conference Series, 235巻, pp. 012018-8, 20100401
  77. 水の不均一な微細構造, パリティ, 25巻, 12号, pp. 50-53, 201012
  78. Projection of excited orbitals into kinetic energies of emitted electrons in resonant Si KLL Auger decays of SiF4, PHYSICAL REVIEW A, 82巻, 4号, 20101006
  79. The role of substrate electrons in the wetting of a metal surface, JOURNAL OF CHEMICAL PHYSICS, 132巻, 9号, pp. 094701-9, 20100307
  80. High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 177巻, 2-3号, pp. 192-205, 201003
  81. Inner-shell excitation and fragmentation of small acetaldehyde clusters at the oxygen K-edge, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 619巻, 1-3号, pp. 388-392, 20100701
  82. ★, Relevance of weak hydrogen bonds in the conformation of organic compounds and bioconjugates: evidence from recent experimental data and high-level ab initio MO calculations., Relevance of weak hydrogen bonds in the conformation of organic compounds and bioconjugates: evidence from recent experimental data and high-level ab initio MO calculations., 110巻, 10号, pp. 6049-6076, 2010
  83. Structure sensitivity of double inner-shell holes in sulfur-containing molecules, PHYSICAL REVIEW A, 83巻, 2号, 20110218
  84. Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules, CHEMICAL PHYSICS, 384巻, 1-3号, pp. 28-35, 20110616
  85. A Study To Control Chemical Reactions Using Si:2p Core Ionization: Site-Specific Fragmentation, JOURNAL OF PHYSICAL CHEMISTRY A, 115巻, 32号, pp. 8822-8831, 20110818
  86. Theoretical molecular double-core-hole spectroscopy of nucleobases., Theoretical molecular double-core-hole spectroscopy of nucleobases., 115巻, 44号, pp. 12070-12082, 2011
  87. Site- and geometry-specific CH...O interaction in small acetaldehyde clusters studied with core-electron excitation spectroscopy in the carbon K -edge region, Journal of Physics: Conference Series, 288巻, 1号, pp. 012022, 20110401
  88. Molecular double core-hole electron spectroscopy of large molecules for probing molecular size: A series of bridged trihalosilyl-trimethylsilyl molecules, CHEMICAL PHYSICS LETTERS, 518巻, pp. 44-48, 20111215
  89. Projection of Si 1s photoexcited orbitals into resonant Auger electron spectra in KLL decays of Si(CH3)(4) and SiF4, JOURNAL OF CHEMICAL PHYSICS, 134巻, 8号, pp. 084312-7, 20110228
  90. Detailed chemical kinetic mechanisms of ethyl methyl, methyl tert-butyl and ethyl tert-butyl ethers: The importance of uni-molecular elimination reactions, COMBUSTION AND FLAME, 158巻, 6号, pp. 1032-1036, 201106
  91. Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry, JOURNAL OF CHEMICAL PHYSICS, 136巻, 4号, pp. 044517-7, 20120128
  92. Core-to-Rydberg band shift and broadening of hydrogen bonded ammonia clusters studied with nitrogen K-edge excitation spectroscopy, JOURNAL OF CHEMICAL PHYSICS, 136巻, 1号, pp. 014308-11, 20120107
  93. Importance of the CH/pi hydrogen bond in the enhancement of CD amplitude of exomethylene steroids, RSC ADVANCES, 2巻, 29号, pp. 10891-10898, 2012
  94. Extracting chemical information of free molecules from K-shell double core-hole spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 185巻, pp. 301-311, 201209
  95. Site-specific ion desorption from condensed F3SiCD2CH2Si(CH3)(3) induced by Si-2p core-level ionizations studied with photoelectron photoion coincidence (PEPICO) spectroscopy, Auger photoelectron coincidence spectroscopy (APECS) and Auger electron photoion coincidence (AEPICO) spectroscopy, SURFACE SCIENCE, 607巻, pp. 174-180, 201301
  96. Cascade Auger decays following Si KL23L23 Auger transitions in SiF4, JOURNAL OF CHEMICAL PHYSICS, 138巻, 2号, pp. 024302-7, 20130114
  97. Substituent R-effects on the core-electron excitation spectra of hydrogen-bonded carboxylic-acid (R-COOH) clusters: Comparison between acetic-acid and formic-acid clusters, CHEMICAL PHYSICS LETTERS, 557巻, pp. 1-9, 20130205
  98. Formation and decay of core-orbital vacancies in the water molecule, CHEMICAL PHYSICS LETTERS, 558巻, pp. 82-87, 20130212
  99. Influence of the CH/pi hydrogen bond on the enhancement of circular dichroism (CD) amplitude of 1,3-cyclohexadiene compounds, NEW JOURNAL OF CHEMISTRY, 37巻, 3号, pp. 843-849, 2013
  100. A variety of characteristic behaviour of resonant KL23L23 Auger decays following Si K-shell photoexcitation of SiCl4, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 46巻, 7号, pp. 075101-9, 20130414
  101. Influence of the CH/pi hydrogen bond on the enhancement of circular dichroism (CD) amplitude of 5,7-diene steroids: ergosterol, lumisterol, pirocarciferol, isopirocarciferol and structurally related cyclohexadienes, NEW JOURNAL OF CHEMISTRY, 37巻, 7号, pp. 2082-2086, 2013
  102. Unique water-water coordination tailored by a metal surface, JOURNAL OF CHEMICAL PHYSICS, 138巻, 23号, pp. 234708-7, 20130621
  103. Dynamics of Hollow Atom Formation in Intense X-Ray Pulses Probed by Partial Covariance Mapping, PHYSICAL REVIEW LETTERS, 111巻, 7号, pp. 073002-5, 20130813
  104. Using covariance mapping to investigate the dynamics of multi-photon ionization processes of Ne atoms exposed to X-FEL pulses, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 46巻, 16号, pp. 164034, 20130828
  105. Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering, PHYSICAL REVIEW LETTERS, 111巻, 19号, pp. 193001-5, 20131108
  106. Site-dependent Si KL23L23 resonant Auger electron spectra following inner-shell excitation of Cl3SiSi(CH3)(3), JOURNAL OF CHEMICAL PHYSICS, 139巻, 17号, pp. 174314-7, 20131107
  107. Quasiclassical trajectory study of energy relaxation process in collision of highly vibrationally excited O-2 and ground-state N-2, CHEMICAL PHYSICS LETTERS, 592巻, pp. 64-68, 20140130
  108. The electronic structure of carbonate ion in aqueous solution studied by soft X-ray emission spectroscopy, JOURNAL OF MOLECULAR LIQUIDS, 189巻, pp. 9-12, 201401
  109. Substituent R-Effects on Intermolecular Resonance-Assisted Hydrogen (H) Bonds: Theoretical Analysis of Double H-Bonded Dimers of Carboxylic Acids, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 87巻, 4号, pp. 479-490, 20140415
  110. Dynamics of oxygen Rydberg atom generation following O 1s inner-shell excitation of H2O, JOURNAL OF CHEMICAL PHYSICS, 140巻, 21号, 20140607
  111. Solvation dependence of valence electronic states of water diluted in organic solvents probed by soft X-ray spectroscopy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16巻, 22号, pp. 10753-10761, 2014
  112. Conformational and nuclear dynamics effects in molecular Auger spectra: fluorine core-hole decay in CF4, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 47巻, 12号, 20140628
  113. Molecular double core-hole electron spectroscopy for probing chemical bonds: C-60 and chain molecules revisited, CHEMICAL PHYSICS, 440巻, pp. 64-68, 20140831
  114. Photoelectron and Auger-electron spectra of Cl3SiSi(CH3)(3) obtained by using monochromatized synchrotron radiation, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 195巻, pp. 18-25, 201408
  115. Kinetics and Dynamics on the Formation of S-2(X-3 Sigma(-)(g),a(1)Delta(g)) in the S(D-1) + OCS Reaction, JOURNAL OF PHYSICAL CHEMISTRY A, 118巻, 40号, pp. 9330-9337, 20141009
  116. Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids, CHEMICAL PHYSICS, 450巻, pp. 109-114, 20150401
  117. Investigation of Organoiron Catalysis in Kumada-Tamao-Corriu-Type Cross-Coupling Reaction Assisted by Solution-Phase X-ray Absorption Spectroscopy, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 88巻, 3号, pp. 410-418, 20150315
  118. Mg coordination in biogenic carbonates constrained by theoretical and experimental XANES, EARTH AND PLANETARY SCIENCE LETTERS, 421巻, pp. 68-74, 20150701
  119. Covariance mapping of two-photon double core hole states in C2H2 and C2H6 produced by an x-ray free electron laser, NEW JOURNAL OF PHYSICS, 17巻, 20150702
  120. Theoretical study of geometry relaxation following core excitation: H2O, NH3, and CH4, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 48巻, 20号, 20151028
  121. Substituent Electron Push-Pull Interaction in Intermolecular Resonance-Assisted Hydrogen Bonds: Thymine/Adenine Base Pair and Their Complexes with Carboxylic Acids, BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 88巻, 10号, pp. 1466-1478, 20151015
  122. Core-excitation from excited triplet states of organic molecules: X-ray absorption spectra and doubly excited potential curves, Journal of Physics: Conference Series, 635巻, pp. 112058, 2015
  123. A Theoretical Study on the Selective Oxygen K-edge Soft X-ray Emission Spectroscopy of Liquid Acetic Acid, CHEMICAL PHYSICS LETTERS, 640巻, pp. 55-60, 2015
  124. Double core-hole states in SiX4 (X= F, Cl, Br, and CH3) molecules derived by photoelectron and KLL Auger spectroscopy, Journal of Physics: Conference Series, 635巻, pp. 112057, 2015
  125. 液体状態における酢酸,ギ酸メチルの分子間相互作用依存性, Journal of Computer Chemistry, Japan, 14巻, 3号, pp. 60-62, 2015
  126. 高精度量子化学計算による弱い水素結合の研究, CBI学会誌, 3巻, 4号, pp. 17-21, 20151130
  127. Probing chemical environment with molecular double core-hole electron spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 204巻, pp. 290-302, 20151015
  128. Disentangling formation of multiple-core holes in aminophenol molecules exposed to bright X-FEL radiation, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 48巻, 24号, 20151228
  129. Thermal unimolecular decomposition of acetic anhydride in the gas phase, Berichte der Bunsen-Gesellschaft, 100巻, 7号, pp. 1237-1241, 19960401
  130. The unimolecular decomposition of cyclobutanol: experimental and theoretical study, Israel Journal of Chemistry, 36巻, 3号, pp. 249-255, 19960401
  131. Mapping the decay of double core hole states of atoms and molecules, Journal of Physics: Conference Series, 488巻, 3号, pp. 32021, 2014
  132. Core-excitation from excited triplet states of organic molecules: X-ray absorption spectra and doubly excited potential curves, Journal of Physics: Conference Series, 635巻, pp. 112058, 2015
  133. A theoretical study on the pH dependence of X-ray emission spectra for aqueous acetic acid, CHEMICAL PHYSICS LETTERS, 649巻, pp. 156-161, 201604
  134. Molecular dynamics and first-principles studies of structural change in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in crystalline state under high pressure: Comparison of hydrogen bond systems of TATB versus 1,3-diamino-2,4,6-trinitrobenzene (DATB), CHEMICAL PHYSICS, 472巻, pp. 163-172, 20160615
  135. Cooperative Self-Assembly of Carbazole Derivatives Driven by Multiple Dipole-Dipole Interactions, JOURNAL OF ORGANIC CHEMISTRY, 81巻, 15号, pp. 6832-6837, 20160805
  136. Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids, JOURNAL OF PHYSICAL CHEMISTRY B, 120巻, 30号, pp. 7480-7487, 20160804
  137. The conformation of alkyl cyclohexanones and terpenic ketones. Interpretation for the 'alkylketone effect' based on the CH/pi(C=O) hydrogen bond (vol 64, pg 2433, 2008), TETRAHEDRON, 65巻, 27号, pp. 5443-5443, 2009
  138. The Conformation of 1-Alkyl-2-phenylpropan-1-ols Studied by Ab Initio MO Calculations. Relevance of the CH/π and OH/π Hydrogen Bonds, Bulletin of the Chemical Society of Japan, 76巻, 11号, pp. 2167-2173, 20031115
  139. Systematics of the gradient on the resonant core-hole state, Journal of Molecular Structure : Theochem, 808巻, 1号, pp. 35-40, 20070430
  140. Hydrogen-Bond-Like Nature of the CH/π Interaction as Evidenced by Crystallographic Database Analyses and Ab Initio Molecular Orbital Calculations, Bulletin of the Chemical Society of Japan, 74巻, 12号, pp. 2421-2430, 20011215
  141. General Preference for Alkyl/Phenyl Folded Conformations. Relevance of the CH/π and CH/O Interactions to Stereochemistry as Evidenced by Ab Initio MO Calculations, Bulletin of the Chemical Society of Japan, 76巻, 2号, pp. 369-374, 20030215
  142. The Conformation of 2-Phenylpropionaldehyde and Alkyl 1-Phenylethyl Ketones as Evidenced by Ab Initio Calculations. Relevance of the CH/π and CH/O Interactions in Stereochemistry^_<>_, Bulletin of the Chemical Society of Japan, 75巻, 8号, pp. 1777-1783, 20020815
  143. Site-Specific Electron-Relaxation Caused by Si:2p Core-Level Photoionization: Comparison between F3SiCH2CH2Si(CH3)(3) and CI3SiCH2CH2Si(CH3)(3) Vapors by Means of Photoelectron Auger Electron Coincidence Spectroscopy, JOURNAL OF PHYSICAL CHEMISTRY A, 120巻, 50号, pp. 9907-9915, 20161222
  144. Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1102巻, pp. 80-86, 20170215
  145. Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol, JOURNAL OF CHEMICAL PHYSICS, 146巻, 13号, 20170407
  146. XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 220巻, pp. 96-100, 201710
  147. Theoretical study on X-ray absorption spectra and bond dynamics for core excitation from valence excited benzoic acids, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 220巻, pp. 101-104, 201710
  148. X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks, JOURNAL OF PHYSICAL CHEMISTRY B, 121巻, 49号, pp. 11163-11168, 20171214
  149. XANES spectra of forsterite in crystal, surface, and amorphous states, AIP ADVANCES, 8巻, 2号, 201802
  150. Theoretical double-core-hole spectroscopy of cytosine tautomers, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 223巻, pp. 72-78, 201802
  151. Site-selective bond scission of methylbenzoate following core excitation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20巻, 14号, pp. 9591-9599, 20180414
  152. Hydrogen bonds of the imidazolium rings of ionic liquids with DMSO studied by NMR, soft X-ray spectroscopy, and SANS, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20巻, 18号, pp. 12858-12869, 20180514
  153. Effect of amino group protonation on the carboxyl group in aqueous glycine observed by O 1s X-ray emission spectroscopy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20巻, 36号, pp. 23214-23221, 20180928
  154. Electronic States of Acetic Acid in a Binary Mixture of Acetic Acid and 1-Methylimidazole Depend on the Environment, JOURNAL OF PHYSICAL CHEMISTRY B, 123巻, 6号, pp. 1332-1339, 20190214
  155. Si 1s(-1), 2s(-1) and 2p(-1) lifetime broadening of SiX4 (X = F, Cl, Br, CH3) molecules: SiF4 anomalous behaviour reassessed, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21巻, 17号, pp. 8827-8836, 20190507
  156. pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy, CHEMICAL PHYSICS LETTERS, 738巻, 202001
  157. Sub-molecular structural relaxation at a physisorbed interface with monolayer organic single-crystal semiconductors, COMMUNICATIONS PHYSICS, 3巻, 1号, 20200123
  158. Site-specificity reduction during Auger decay following Si:2p photoionization in Cl3SiSi(CH3)(3) vapor: An interatomic-Coulombic-decaylike process, CHEMICAL PHYSICS, 534巻, 20200601
  159. Soft X-ray Absorption Spectroscopy Probes OH center dot center dot center dot pi Interactions in Epoxy-Based Polymers, JOURNAL OF PHYSICAL CHEMISTRY C, 124巻, 17号, pp. 9622-9627, 20200430
  160. Photoemission from the gas phase using soft x-ray fs pulses: an investigation of the space-charge effects, NEW JOURNAL OF PHYSICS, 22巻, 12号, 202012
  161. Fragmentation pathways of methylbenzoate cations following core excitation: Theoretical approach using graph theory, CHEMICAL PHYSICS LETTERS, 766巻, 202103
  162. Physical and chemical imaging of adhesive interfaces with soft X-rays, COMMUNICATIONS MATERIALS, 2巻, 1号, 20210611
  163. Dissociation and ionization dynamics of CF3I and CH3I molecules via pump-and-probe experiments using soft x-ray free-electron laser, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 54巻, 14号, 20210714
  164. X-ray emission spectroscopy: a genetic algorithm to disentangle core-hole-induced dynamics, THEORETICAL CHEMISTRY ACCOUNTS, 140巻, 12号, 202112
  165. Masking of a malodorous substance on 1,2-dioleoyl-sn-glycero-3-phosphocholine molecular layer, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 634巻, 20220205

著書等出版物

  1. 1997年, A study of the magnetic field effects on the thermal umimolecular reactions , Proceedings of The 21st International Symposium on shock Waves, 1997年, 調査報告書, English, 齊藤 昊 Kawaguchi Y. Suzuki K. 高橋 修 田林 清彦
  2. 1999年, Initial decomposition process of energetic material NTO , Proceedings of the 22nd International Symposium on Shock Waves, 1999年, 調査報告書, English, 齊藤 昊 高橋 修 岡田 和正 田林 清彦 Y.Kohno
  3. 2001年, A study of the bifurcation unimolecular reaction of formic acid; Comparison between the experiment and calculation , Proceedings of The 23rd International Symposium on Shock Waves, 2001年, 調査報告書, English, 齊藤 昊 T. Shiose 高橋 修 K. Itoh A. Kawano 田林 清彦
  4. 2005年, Molecular dynamics studies of shock wave propagation in argon by using higher order symplectic integrators, Springer, 2005年, English, Y Kohno, T Yashima, O Takahashi, K Saito, T Saito, K Takayama, 4
  5. 2015年05月06日, CH...pi Interaction in Organic Molecules / Noncovalent Forces, Springer, 2015年, 単行本(学術書), 共編著, English, Osamu Takahashi, 978-3-319-14163-3, 532, 22

招待講演、口頭・ポスター発表等

  1. 内殻励起化学反応メカニズム解明に向けて, 高橋 修, 科研費特定領域研究「電子励起を用いた原始分子操作」第6回研究会, 2001年11月, 招待, 日本語
  2. A Theoretical Study on Core-Excited Reaction Mechanism, 高橋 修, International Workshop on Dynamics in Core-Excited Molecules, 2002年08月, 招待, 日本語
  3. Site-Specific Chemical Reactions and Core-Excitation: Theoretical Aspects, Takahashi, Osamu, Fritz-Harber-Institut der Max-Planck-Gesellschaft, Berlin, Germany, 2010年09月27日, 招待
  4. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Uppsala University, Uppsala, Sweden, 2012年11月20日, 招待
  5. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, LCP-MR, Paris, France, 2012年12月02日, 招待
  6. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, ELETTRA, Trieste, Italy, 2012年12月05日, 招待
  7. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Stockholm University, Stockholm, Sweden, 2012年12月17日, 招待
  8. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Turku University, Turku, Finland, 2012年12月20日, 招待
  9. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Helmholtz-Zentrum Berlin, Berlin, 2014年03月06日, 招待
  10. 金属原子を含む軟X線吸収分光スペクトルの理論計算, 高橋 修, 日本化学会中国四国支部大会, 2013年11月17日, 招待
  11. 軟X線分光に関する理論計算, 高橋 修, 「宇宙における分子進化:星間雲から原始惑星系へ」平成25年度研究集会, 2013年11月27日, 招待
  12. 軟X線分光に関する理論計算, 高橋 修, 「宇宙における分子進化:星間雲から原始惑星系へ」平成26年度研究集会, 2014年06月23日, 招待
  13. 軟X線分光データの解析, 高橋 修, 「科研費 新学術領域研究 宇宙分子進化 第3回ワークショップ」, 2014年08月14日, 招待
  14. 内殻正孔分光における理論研究, 高橋 修, 東京大学,東京, 2014年09月12日, 招待
  15. Forsterite表面に対するCOの吸着:第一原理計算, 高橋 修, 「科研費 新学術領域研究 宇宙分子進化 第4回ワークショップ」, 2014年12月26日, 招待
  16. Forsterite表面に対するCOの吸着(第2報), 高橋 修, 「科研費 新学術領域研究 宇宙分子進化 第5回ワークショップ」, 2015年03月26日, 招待
  17. Forsterite表面に対する理論計算, 高橋 修, 「科研費 新学術領域研究 宇宙分子進化 全体集会」, 2015年10月23日, 招待
  18. 軟X 線照射後の解離ダイナミクス, 高橋 修, 鳥取大学,鳥取, 2016年01月07日, 招待

受賞

  1. 2015年03月, BCSJ Awards article, Bull. Chem. Soc.

外部資金

競争的資金等の採択状況

  1. FEL光源を用いた新たな分子分光の理論的考察, 2012年
  2. 二重内殻光電子分光法の確立, 2011年
  3. 科学研究費助成事業(基盤研究(C)), 生体分子系に対する軟エックス線分光理論計算, 2011年, 2013年
  4. 科学研究費助成事業(基盤研究(C)), 温室効果ガスCHF3,CF4,SF6の逐次的光分解過程の解明, 2008年, 2010年
  5. 科学研究費助成事業(基盤研究(B)), 高振動励起分子のエネルギー緩和過程と反応過程の競争機構の解明, 2006年, 2008年
  6. 科学研究費助成事業(基盤研究(C)), 内殻励起を用いたサイト選択的解離の研究-分子ナイフへの応用を目指して-, 2005年, 2006年
  7. 科学研究費助成事業(基盤研究(A)), サイト選択的イオン脱離反応のダイナミックス, 2004年, 2007年
  8. 科学研究費助成事業(萌芽的研究), 均一気相反応経路の磁場による制御, 1996年, 1996年
  9. 科学研究費助成事業(重点領域研究), 高温熱反応にみられる磁場効果の研究, 1993年, 1994年
  10. 科学研究費助成事業(基盤研究(C)), 金属原子を含む新規XAS計算手法の開発, 2015年, 2017年
  11. 科学研究費助成事業(新学術領域研究(研究領域提案型)), 原始惑星系における有機物生成とその進化, 2013年, 2017年

社会活動

委員会等委員歴

  1. 客員研究員, 2022年04月, 2024年03月, 国立研究開発法人理化学研究所
  2. 客員研究員, 2020年04月, 2022年03月, 国立研究開発法人理化学研究所
  3. 客員研究員, 2018年04月, 2020年03月, 国立研究開発法人理化学研究所
  4. 客員研究員, 2015年11月, 2016年03月, 独立行政法人理化学研究所
  5. 客員研究員, 2013年04月, 2014年03月, 独立行政法人理化学研究所

学術会議等の主催

  1. 広島サステナブル科学国際シンポジウム, 2014年, 2014年

その他社会貢献活動(広大・部局主催含)

  1. サイエンスプログラムパートナーシップ事業予備調査, 広島大学附属福山中,高等学校, 2002年/08月, 2002年/08月, 高校生
  2. サイエンスプログラムパートナーシップ事業予備調査, 広島大学附属福山中,高等学校, 2002年/09月, 2002年/09月, 高校生
  3. サイエンスプログラムパートナーシップ事業予備調査, 広島大学附属福山中,高等学校, 2002年/08月, 2002年/08月, 高校生
  4. サイエンスパートナーシッププログラム事業の予備調査, 広島大学附属福山中、高等学校, 2002年/07月, 2002年/07月, 高校生

学術雑誌論文査読歴

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