OSAMU TAKAHASHI

Last Updated :2024/09/03

Affiliations, Positions
Graduate School of Advanced Science and Engineering, Associate Professor

Basic Information

Academic Degrees

  • Hiroshima University
  • Hiroshima University

Research Fields

  • Interdisciplinary science and engineering;Computational science;Computational science

Research Keywords

  • theory
  • trajectory calculation
  • potential surface
  • hydrogen bond
  • energy transfer
  • Auger decay
  • weak intermolecular interaction
  • unimolecular decomposition
  • core-excited

Affiliated Academic Societies

  • Japan Society for Molecular Science
  • Society of Computer Chemistry, Japan
  • The Chemical Society of Japan
  • The Japanese Scociety for Synchrotron Radiation Research

Educational Activity

Course in Charge

  1. 2024, Undergraduate Education, First Semester, Special Study for Graduation
  2. 2024, Undergraduate Education, Second Semester, Special Study for Graduation
  3. 2024, Undergraduate Education, First Semester, Chemical Experiments I
  4. 2024, Undergraduate Education, Second Semester, Chemical Experiments II
  5. 2024, Undergraduate Education, 2Term, Quantum Chemistry
  6. 2024, Graduate Education (Master's Program) , First Semester, Exercises in Chemistry A
  7. 2024, Graduate Education (Master's Program) , Second Semester, Exercises in Chemistry B
  8. 2024, Graduate Education (Master's Program) , Academic Year, Master's Thesis in Chemistry
  9. 2024, Graduate Education (Doctoral Program) , Academic Year, Doctoral Thesis in Chemistry
  10. 2024, Graduate Education (Master's Program) , 1Term, Sustainability Materials Science

Research Activities

Academic Papers

  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(6), 20230328
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  2. Interpretation of the X-Ray Emission Spectra of Liquid Water through Temperature and Isotope Dependence, PHYSICAL REVIEW LETTERS, 128(8), 20220225
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  3. Identification of Valence Electronic States Reflecting the Hydrogen Bonding in Liquid Ethanol, JOURNAL OF PHYSICAL CHEMISTRY B, 126(5), 1101-1107, 20220210
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  4. A theoretical study of cadmium-ethylenediamine and -ammonia exciplexes. Comparison with experiments, Chemical Physics Letters, 207(4,5,6), 379-383, 19930301
  5. Theoretical study of cadmium-and Mercury-ammonia exciplexes: Comparison with experiment, Journal of the Chemical Society= Faraday Transactions, 91(21), 3795-3798, 19951101
  6. A study of the magnetic field effects on the thermal unimolecular reactions, Proceedings of the 21st International Symposium on Shock Waves, 1, 235-239, 19970401
  7. Photoabsorption and fluorescence excitation of malononitrile in the vacuum UV region, Chemical Physics Letters, 282(5-6), 375-380, 19980101
  8. Simple SCF method with spin-orbit interaction, International Journal of Quantum Chemistry, 74(5), 515-530, 19990101
  9. Initial decomposition process of energetic compound NTO, Proceedings of the 22nd International Symposium on Shock Waves, 123-128, 20000401
  10. An efficient method for determining population decay of nonadiabatic unimolecular reactions, Prog. Theo. Phys. Supplement, 138, 168-169, 20000401
  11. A theoretical study of the bifurcation reaction of formic acid: Dynamics around the Intrinsic Reaction Coordinate, Journal of Molecular Structure (Theochem), 545, 197-205, 20010401
  12. Theoretical study on initial decomposition process of NTO dimer, Berichte der Bunsen-Gesellschaft. Physical Chemistry= Chemical Physics, 3(14), 2742-2746, 20010401
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  13. 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(1-3), 137-148, 20010401
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  14. 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(12), 2421-2430, 20010401
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  15. Mechanism of ion desorption reaction of PMMA thin film induced by core excitation, Journal of Electron Spectroscopy and Related Phenomena, 114-116, 591-596, 20010401
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  16. Possibility of the Magnetic Field Efect on the Thermal Decomposition N2O: Molecular dynamics simulation, Chemical Physics Letters, 338(5-6), 398-406, 20010401
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  17. A Theoretical Study of the Bifurcation Reaction of Formic Acid: Dynamics around the Intrinsic Reaction Coordinate, Journal of Molecular Structure (Theochem), 545, 197-205, 20010401
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  18. BSSE Free SCF for Molecular Interaction in Multi-Component System, The Journal of Chemical Physics, 115(8), 3553-3560, 20010401
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  19. Nonadiabatic unimolecular reaction kinetic theory based on l-th order semi-Markov model, The Journal of Chemical Physics, 116(20), 8660-8676, 20020401
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  20. A Theoretical Study of the Bifurcation Reaction II; Acetic Acid, Journal of Molecular Structure (Theochem), 584(1-3), 249-256, 20020401
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  21. 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(1-3), 265-265, 20020401
  22. 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(8), 1777-1783, 20020401
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  23. 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(11), 1329-1335, 20030401
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  24. Theoretical study of initial decomposition process of energetic material Urea Nitrate, J. Phys. Chem. A, 107(33), 6444-6450, 20030401
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  25. 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(5-6), 509-515, 20030401
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  26. 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(11), 2167-2173, 20031101
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  27. 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(11), 1639-1643, 20030401
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  28. 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(11), 1609-1613, 20030401
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  29. Theoretical estimation of molecular Auger spectra by electron population analysis, Journal of Electron Spectroscopy and Related Phenomena, 128(2-3), 103-117, 20030401
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  30. 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(3), 756-762, 20030401
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  31. A Theoretical Approach for the Core-excited Chemical Reaction Mechanism, Journal of the Vacuum Society of Japan, 46(1), 15-19, 20030120
  32. 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(2), 369-374, 200302
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  33. Origin of the diastereofacial selectivity in the nucleophilic addition to chiral acyclic ketones. An ab initio MO study, New. J. Chem., 28(3), 355-360, 20040401
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  34. The Conformation of Alkyl Benzyl Alcohols Studied by ab initio MO Calculations - A Comparison with IR and NMR Spectroscopic Data, Euro. J. Org. Chem., 2398-2403, 20041101
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  35. Functional Dependence of Core-Excitation Energies, JOURNAL OF CHEMICAL PHYSICS, 121(21), 10339-10345, 20040401
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  36. Studies of the X-ray Absorption Spectra of Some Methylcyano Esters, J. Elec. Spec. Related Phenomena, 142(2), 113-119, 20050401
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  37. Molecularly Intact and Dissociative Adsorption of Water on Clean Cu(110): A Comparison with the Water/Ru(001) system, SURFACE SCIENCE, 585, L183-L189, 20050401
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  38. Unimolecular decomposition of formic acid in the gas phase -On the ratio of the competing reaction channels, J. Phys. Chem. A, 109(24), 5352-5357, 20050601
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  39. 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(6), 852-859, 200612
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  40. Theoretical study of ion desorption from PMMA and PiPAc thin films through core-excitation, J. Chem. Phys., 124, 124901(1-8), 20060301
  41. Theoretical study of x-ray absorption spectra of small formic acid clusters, Chem. Phys. Lett., 419(4-6), 501-505, 20060201
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  42. 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(19), 194307/10, 20061001
  43. Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation, JOURNAL OF CHEMICAL PHYSICS, 124(12), 20060328
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  44. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water, JOURNAL OF CHEMICAL PHYSICS, 124(6), 20060214
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  45. Structure of water adsorbed on the open Cu(110) surface: H-up, H-down, or both?, CHEMICAL PHYSICS LETTERS, 429(4-6), 415-419, 20061005
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  46. 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(32), 9816-9827, 20060817
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  47. 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(19), 20061121
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  48. 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(1-3), 64-69, 20070525
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  49. Systematics of the gradient on the resonant core-hole state, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 808(1-3), 35-40, 20070430
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  50. The anomeric effect revisited. A possible role of the CH/n hydrogen bond, CARBOHYDRATE RESEARCH, 342(9), 1202-1209, 20070702
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  51. 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(1-3), 155-164, 20070217
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  52. 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(2), 020502(R)/4, 200702
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  53. Probing the electron delocalization in liquid water and ice at attosecond time scales, PHYSICAL REVIEW LETTERS, 99(21), 20071123
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  54. The conformation of alkyl cyclohexanones and terpenic ketones. Interpretation for the 'alkylketone effect' based on the CH/pi(C = O) hydrogen bond, TETRAHEDRON, 64(10), 2433-2440, 20080303
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  55. Hydrogen bonding in methanol clusters probed by inner-shell photoabsorption spectroscopy in the carbon and oxygen K-edge regions, JOURNAL OF CHEMICAL PHYSICS, 128(12), 20080328
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  56. 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(24), 5773-5778, 20080609
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  57. Short-time maximum entropy method analysis of molecular dynamics simulation: Unimolecular decomposition of formic acid, CHEMICAL PHYSICS, 351(1-3), 7-12, 20080703
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  58. Kinetic and modeling studies on ETBE pyrolysis behind reflected shock waves, CHEMICAL PHYSICS LETTERS, 451(4-6), 192-197, 20080121
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  59. High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs, CHEMICAL PHYSICS LETTERS, 460(4-6), 387-400, 20080730
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  60. Selective observation of the two oxygen atoms at different sites in the carboxyl group (-COOH) of liquid acetic acid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(11), 1679-1682, 2009
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  61. 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(11), 2551-2560, 20090319
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  62. 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(2), 272-276, 20090215
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  63. The conformation of levopimaric acid investigated by high-level ab initio MO calculations. Possibility of the CH/pi hydrogen bond, TETRAHEDRON, 65(17), 3525-3528, 20090425
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  64. 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(10), 1225-1229, 2009
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  65. 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(39), 8676-8679, 2009
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  66. Chemical bond elongation following core-excitation of ammonia: resonant Auger spectra calculation, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 42(24), 20091228
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  67. Shock tube and modeling study of isobutene pyrolysis and oxidation, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32, 453-460, 2009
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  68. The inhomogeneous structure of water at ambient conditions, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106(36), 15214-15218, 20090908
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  69. Site-specific behavior in de-excitation spectra of F3SiCH2CH2Si(CH3)(3) in the Si 1s excitation region, JOURNAL OF CHEMICAL PHYSICS, 131(16), 20091028
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  70. 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(17), 20091107
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  71. Auger-electron spectra of F3SiCH2CH2Si(CH3)(3) obtained by using monochromatized synchrotron radiation, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 175(1-3), 14-20, 200912
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  72. Inner-shell excitation and fragmentation of small acetaldehyde clusters at the oxygen K-edge, Nuclear Instruments and Methods in Physical Research A, 619(1-3), 388-392, 20100401
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  73. Vibrationally resolved resonant x-ray emission spectra of diatomic molecules, J. Phys. Conference Series, 235, 012016-11, 20100401
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  74. Hydrogen bonding interaction of small acetaldehyde clusters studied with core-electron excitation spectroscopy in the oxygen K-edge region, J. Phys. Conference Series, 235, 012017-10, 20100401
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  75. X-ray absorption spectra of SiF4 and Si(CH3)4 in the Si K-shell excitation region, J. Phys. Conference Series, 235, 012018-8, 20100401
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  76. Projection of excited orbitals into kinetic energies of emitted electrons in resonant Si KLL Auger decays of SiF4, PHYSICAL REVIEW A, 82(4), 20101006
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  77. The role of substrate electrons in the wetting of a metal surface, JOURNAL OF CHEMICAL PHYSICS, 132(9), 094701-9, 20100307
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  78. High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 177(2-3), 192-205, 201003
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  79. 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(1-3), 388-392, 20100701
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  80. ★, 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(10), 6049-6076, 2010
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  81. Structure sensitivity of double inner-shell holes in sulfur-containing molecules, PHYSICAL REVIEW A, 83(2), 20110218
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  82. 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(1-3), 28-35, 20110616
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  83. A Study To Control Chemical Reactions Using Si:2p Core Ionization: Site-Specific Fragmentation, JOURNAL OF PHYSICAL CHEMISTRY A, 115(32), 8822-8831, 20110818
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  84. Theoretical molecular double-core-hole spectroscopy of nucleobases., Theoretical molecular double-core-hole spectroscopy of nucleobases., 115(44), 12070-12082, 2011
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  85. 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(1), 012022, 20110401
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  86. Molecular double core-hole electron spectroscopy of large molecules for probing molecular size: A series of bridged trihalosilyl-trimethylsilyl molecules, CHEMICAL PHYSICS LETTERS, 518, 44-48, 20111215
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  87. 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(8), 084312-7, 20110228
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  88. 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(6), 1032-1036, 201106
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  89. Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry, JOURNAL OF CHEMICAL PHYSICS, 136(4), 044517-7, 20120128
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  90. Core-to-Rydberg band shift and broadening of hydrogen bonded ammonia clusters studied with nitrogen K-edge excitation spectroscopy, JOURNAL OF CHEMICAL PHYSICS, 136(1), 014308-11, 20120107
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  91. Importance of the CH/pi hydrogen bond in the enhancement of CD amplitude of exomethylene steroids, RSC ADVANCES, 2(29), 10891-10898, 2012
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  92. Extracting chemical information of free molecules from K-shell double core-hole spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 185, 301-311, 201209
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  93. 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, 174-180, 201301
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  94. Cascade Auger decays following Si KL23L23 Auger transitions in SiF4, JOURNAL OF CHEMICAL PHYSICS, 138(2), 024302-7, 20130114
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  95. 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, 1-9, 20130205
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  96. Formation and decay of core-orbital vacancies in the water molecule, CHEMICAL PHYSICS LETTERS, 558, 82-87, 20130212
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  97. 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(3), 843-849, 2013
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  98. 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(7), 075101-9, 20130414
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  99. 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(7), 2082-2086, 2013
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  100. Unique water-water coordination tailored by a metal surface, JOURNAL OF CHEMICAL PHYSICS, 138(23), 234708-7, 20130621
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  101. Dynamics of Hollow Atom Formation in Intense X-Ray Pulses Probed by Partial Covariance Mapping, PHYSICAL REVIEW LETTERS, 111(7), 073002-5, 20130813
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  102. 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(16), 164034, 20130828
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  103. Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering, PHYSICAL REVIEW LETTERS, 111(19), 193001-5, 20131108
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  104. Site-dependent Si KL23L23 resonant Auger electron spectra following inner-shell excitation of Cl3SiSi(CH3)(3), JOURNAL OF CHEMICAL PHYSICS, 139(17), 174314-7, 20131107
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  105. Quasiclassical trajectory study of energy relaxation process in collision of highly vibrationally excited O-2 and ground-state N-2, CHEMICAL PHYSICS LETTERS, 592, 64-68, 20140130
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  106. The electronic structure of carbonate ion in aqueous solution studied by soft X-ray emission spectroscopy, JOURNAL OF MOLECULAR LIQUIDS, 189, 9-12, 201401
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  107. 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(4), 479-490, 20140415
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  108. Dynamics of oxygen Rydberg atom generation following O 1s inner-shell excitation of H2O, JOURNAL OF CHEMICAL PHYSICS, 140(21), 20140607
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  109. Solvation dependence of valence electronic states of water diluted in organic solvents probed by soft X-ray spectroscopy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(22), 10753-10761, 2014
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  110. 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(12), 20140628
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  111. Molecular double core-hole electron spectroscopy for probing chemical bonds: C-60 and chain molecules revisited, CHEMICAL PHYSICS, 440, 64-68, 20140831
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  112. Photoelectron and Auger-electron spectra of Cl3SiSi(CH3)(3) obtained by using monochromatized synchrotron radiation, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 195, 18-25, 201408
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  113. 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(40), 9330-9337, 20141009
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  114. Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids, CHEMICAL PHYSICS, 450, 109-114, 20150401
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  115. 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(3), 410-418, 20150315
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  116. Mg coordination in biogenic carbonates constrained by theoretical and experimental XANES, EARTH AND PLANETARY SCIENCE LETTERS, 421, 68-74, 20150701
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  117. 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, 20150702
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  118. Theoretical study of geometry relaxation following core excitation: H2O, NH3, and CH4, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 48(20), 20151028
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  119. 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(10), 1466-1478, 20151015
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  120. Core-excitation from excited triplet states of organic molecules: X-ray absorption spectra and doubly excited potential curves, Journal of Physics: Conference Series, 635, 112058, 2015
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  121. A Theoretical Study on the Selective Oxygen K-edge Soft X-ray Emission Spectroscopy of Liquid Acetic Acid, CHEMICAL PHYSICS LETTERS, 640, 55-60, 2015
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  122. 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, 112057, 2015
    Link to Paper Search Results by DOI
  123. Probing chemical environment with molecular double core-hole electron spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 204, 290-302, 20151015
    Link to Paper Search Results by DOI
  124. 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(24), 20151228
    Link to Paper Search Results by DOI
  125. Thermal unimolecular decomposition of acetic anhydride in the gas phase, Berichte der Bunsen-Gesellschaft, 100(7), 1237-1241, 19960401
  126. The unimolecular decomposition of cyclobutanol: experimental and theoretical study, Israel Journal of Chemistry, 36(3), 249-255, 19960401
  127. Mapping the decay of double core hole states of atoms and molecules, Journal of Physics: Conference Series, 488(3), 32021, 2014
    Link to Paper Search Results by DOI
  128. Core-excitation from excited triplet states of organic molecules: X-ray absorption spectra and doubly excited potential curves, Journal of Physics: Conference Series, 635, 112058, 2015
    Link to Paper Search Results by DOI
  129. A theoretical study on the pH dependence of X-ray emission spectra for aqueous acetic acid, CHEMICAL PHYSICS LETTERS, 649, 156-161, 201604
    Link to Paper Search Results by DOI
  130. 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, 163-172, 20160615
    Link to Paper Search Results by DOI
  131. Cooperative Self-Assembly of Carbazole Derivatives Driven by Multiple Dipole-Dipole Interactions, JOURNAL OF ORGANIC CHEMISTRY, 81(15), 6832-6837, 20160805
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  132. Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids, JOURNAL OF PHYSICAL CHEMISTRY B, 120(30), 7480-7487, 20160804
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  133. 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(27), 5443-5443, 2009
  134. 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(11), 2167-2173, 20031115
  135. Systematics of the gradient on the resonant core-hole state, Journal of Molecular Structure : Theochem, 808(1), 35-40, 20070430
  136. 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(12), 2421-2430, 20011215
  137. 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(2), 369-374, 20030215
  138. 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(8), 1777-1783, 20020815
  139. 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(50), 9907-9915, 20161222
    Link to Paper Search Results by DOI
  140. Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1102, 80-86, 20170215
    Link to Paper Search Results by DOI
  141. Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol, JOURNAL OF CHEMICAL PHYSICS, 146(13), 20170407
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  142. XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 220, 96-100, 201710
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  143. 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, 101-104, 201710
    Link to Paper Search Results by DOI
  144. X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks, JOURNAL OF PHYSICAL CHEMISTRY B, 121(49), 11163-11168, 20171214
    Link to Paper Search Results by DOI
  145. XANES spectra of forsterite in crystal, surface, and amorphous states, AIP ADVANCES, 8(2), 201802
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  146. Theoretical double-core-hole spectroscopy of cytosine tautomers, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 223, 72-78, 201802
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  147. Site-selective bond scission of methylbenzoate following core excitation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(14), 9591-9599, 20180414
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  148. 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(18), 12858-12869, 20180514
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  149. 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(36), 23214-23221, 20180928
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  150. 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(6), 1332-1339, 20190214
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  151. 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(17), 8827-8836, 20190507
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  152. pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy, CHEMICAL PHYSICS LETTERS, 738, 202001
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  153. Sub-molecular structural relaxation at a physisorbed interface with monolayer organic single-crystal semiconductors, COMMUNICATIONS PHYSICS, 3(1), 20200123
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  154. Site-specificity reduction during Auger decay following Si:2p photoionization in Cl3SiSi(CH3)(3) vapor: An interatomic-Coulombic-decaylike process, CHEMICAL PHYSICS, 534, 20200601
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  155. 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(17), 9622-9627, 20200430
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  156. Photoemission from the gas phase using soft x-ray fs pulses: an investigation of the space-charge effects, NEW JOURNAL OF PHYSICS, 22(12), 202012
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  157. Fragmentation pathways of methylbenzoate cations following core excitation: Theoretical approach using graph theory, CHEMICAL PHYSICS LETTERS, 766, 202103
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  158. Physical and chemical imaging of adhesive interfaces with soft X-rays, COMMUNICATIONS MATERIALS, 2(1), 20210611
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  159. 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(14), 20210714
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  160. X-ray emission spectroscopy: a genetic algorithm to disentangle core-hole-induced dynamics, THEORETICAL CHEMISTRY ACCOUNTS, 140(12), 202112
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  161. Masking of a malodorous substance on 1,2-dioleoyl-sn-glycero-3-phosphocholine molecular layer, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 634, 20220205
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Publications such as books

  1. 1997, A study of the magnetic field effects on the thermal umimolecular reactions , Proceedings of The 21st International Symposium on shock Waves, 1997, Report, English
  2. 1999, Initial decomposition process of energetic material NTO , Proceedings of the 22nd International Symposium on Shock Waves, 1999, Report, English
  3. 2001, 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, Report, English
  4. 2005, Molecular dynamics studies of shock wave propagation in argon by using higher order symplectic integrators, Springer, 2005, English, Y Kohno, T Yashima, O Takahashi, K Saito, T Saito, K Takayama, 4
  5. 2015/05/06, CH...pi Interaction in Organic Molecules / Noncovalent Forces, Springer, 2015, Scholarly Book, Cocompilation, English, Osamu Takahashi, 978-3-319-14163-3, 532, 22

Invited Lecture, Oral Presentation, Poster Presentation

  1. Site-Specific Chemical Reactions and Core-Excitation: Theoretical Aspects, Takahashi, Osamu, Fritz-Harber-Institut der Max-Planck-Gesellschaft, Berlin, Germany, 2010/09/27, With Invitation
  2. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Uppsala University, Uppsala, Sweden, 2012/11/20, With Invitation
  3. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, LCP-MR, Paris, France, 2012/12/02, With Invitation
  4. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, ELETTRA, Trieste, Italy, 2012/12/05, With Invitation
  5. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Stockholm University, Stockholm, Sweden, 2012/12/17, With Invitation
  6. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Turku University, Turku, Finland, 2012/12/20, With Invitation
  7. Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Helmholtz-Zentrum Berlin, Berlin, 2014/03/06, With Invitation

Awards

  1. 2015/03, BCSJ Awards article, Bull. Chem. Soc.

External Funds

Acceptance Results of Competitive Funds

  1. 2012
  2. 2011
  3. KAKENHI, Theoretical soft X-ray spectroscopy calculations for biomolecules, 2011, 2013
    Permalink
  4. KAKENHI, Photo-dissociation processes of greenhouse gases CHF3, CF4, and SF6, 2008, 2010
    Permalink
  5. KAKENHI, 2006, 2008
    Permalink
  6. KAKENHI, A Study of Site-Specific Fragmentation by Using Core Excitation with the Aim of Application to Molecular Knife-, 2005, 2006
    Permalink
  7. KAKENHI, Dynamics of Site-Specific Ion Desorption Reactions, 2004, 2007
    Permalink
  8. KAKENHI, 1996, 1996
    Permalink
  9. KAKENHI, 1993, 1994
    Permalink
  10. KAKENHI, 2015, 2017
    Permalink
  11. KAKENHI, 2013, 2017
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Social Activities

Organizing Academic Conferences, etc.

  1. International symposium of sustainable science in Hiroshima, 2014/, 2014/

History as Peer Reviews of Academic Papers

  1. 2006, Eur. J. Org. Chem., 1
  2. 2006, Bull. J. Chem. Soc., 1
  3. 2007, Chem. Phys. Lett., 1
  4. 2008, Bull. J. Chem. Soc., 3
  5. 2008, Materials Chemistry and Physics, 1
  6. 2008, J. Phys. B: Cond. Matter, 2
  7. 2008, J Comp. Chem., 1
  8. 2008, J Electro. Spectrosc. Relat. Phenom., 1
  9. 2009, Phys. Chem. Chem. Phys., 1
  10. 2009, J Comp. Chem., 1
  11. 2010, Chem. Lett., 1
  12. 2010, J. Phys.: Comf. Series, 1
  13. 2010, J Phys. A, 1
  14. 2010, J Electro. Spectrosc. Relat. Phenom., 1
  15. 2011, SQU journal of science, 1
  16. 2011, Bioorganic & Medicinal Chemistry, 1
  17. 2011, J. Org. Chem., 1
  18. 2011, Chem. Lett., 1
  19. 2011, J. Chem. Phys., 1
  20. 2011, J. Chem. Phys., 2
  21. 2012, Tetrahedron Letters, 1
  22. 2012, Journal of Molecular Structure, 1
  23. 2012, Eur. J. Org. Chem., 1
  24. 2012, Journal of Molecular Structure, 1
  25. 2012, Chem. Rev., 1
  26. 2012, J. Chem. Phys., 1
  27. 2013, J. Chem. Phys., 1
  28. 2013, CrystEngChem, 1
  29. 2013, ChemPhysChem, 1
  30. 2013, CrystEngChem, 1
  31. 2013, J. Org. Chem., 1
  32. 2014, ChemComm, 1
  33. 2014, J. Phys. B: Cond. Matter, 1
  34. 2014, Chem. Phys., 1
  35. 2014, Crystal Growth Design, 1
  36. 2015, Chirarity, 2
  37. 2015, J. Org. Chem., 1
  38. 2015, J. Phys. B: Cond. Matter, 1
  39. 2015, RSC advance, 1
  40. 2015, Chem. Phys., 1
  41. 2016, J. Org. Chem., 2
  42. 2016, Crystal, 2
  43. 2016, Phys. Chem. Chem. Phys., 1