Osamu Takahashi

Last Updated :2021/04/06

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. 2021, Undergraduate Education, 1Term, Introduction to Chemistry A
  2. 2021, Undergraduate Education, First Semester, Chemical Experiments I
  3. 2021, Undergraduate Education, First Semester, Special Study for Graduation
  4. 2021, Undergraduate Education, Second Semester, Special Study for Graduation
  5. 2021, Undergraduate Education, Second Semester, Chemical Experiments II
  6. 2021, Undergraduate Education, 2Term, Quantum Chemistry
  7. 2021, Graduate Education (Doctoral Program) , First Semester, Structural Physical Chemistry (Seminar)
  8. 2021, Graduate Education (Doctoral Program) , Second Semester, Structural Physical Chemistry (Seminar)
  9. 2021, Graduate Education (Master's Program) , First Semester, Seminar in Chemical
  10. 2021, Graduate Education (Master's Program) , Second Semester, Seminar in Chemical
  11. 2021, Graduate Education (Master's Program) , First Semester, Structural Physical Chemistry (Seminar)
  12. 2021, Graduate Education (Master's Program) , Second Semester, Structural Physical Chemistry (Seminar)
  13. 2021, Graduate Education (Doctoral Program) , First Semester, Seminar in Chemical
  14. 2021, Graduate Education (Doctoral Program) , Second Semester, Seminar in Chemical
  15. 2021, Graduate Education (Master's Program) , 4Term, Exercises in Chemistry B
  16. 2021, Graduate Education (Master's Program) , Academic Year, Master's Thesis in Chemistry
  17. 2021, Graduate Education (Master's Program) , 2Term, Exercises in Chemistry A
  18. 2021, Graduate Education (Doctoral Program) , Academic Year, Doctoral Thesis in Chemistry
  19. 2021, Graduate Education (Master's Program) , 1Term, Sustainability Materials Science

Research Activities

Academic Papers

  1. A theoretical study of cadmium-ethylenediamine and -ammonia exciplexes. Comparison with experiments, Chemical Physics Letters, 207(4,5,6), 379-383, 19930301
  2. Theoretical study of cadmium-and Mercury-ammonia exciplexes: Comparison with experiment, Journal of the Chemical Society= Faraday Transactions, 91(21), 3795-3798, 19951101
  3. Thermal unimolecular decomposition of acetic anhydride in the gas phase, Berichte der Bunsen-Gesellschaft, 100(7), 1237-1241, 19960401
  4. The unimolecular decomposition of cyclobutanol: experimental and theoretical study, Israel Journal of Chemistry, 36(3), 249-255, 19960401
  5. 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
  6. Photoabsorption and fluorescence excitation of malononitrile in the vacuum UV region, Chemical Physics Letters, 282(5-6), 375-380, 19980101
  7. Simple SCF method with spin-orbit interaction, International Journal of Quantum Chemistry, 74(5), 515-530, 19990101
  8. Initial decomposition process of energetic compound NTO, Proceedings of the 22nd International Symposium on Shock Waves, 123-128, 20000401
  9. An efficient method for determining population decay of nonadiabatic unimolecular reactions, Prog. Theo. Phys. Supplement, 138, 168-169, 20000401
  10. 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
  11. Theoretical study on initial decomposition process of NTO dimer, Berichte der Bunsen-Gesellschaft. Physical Chemistry= Chemical Physics, 3(14), 2742-2746, 20010401
  12. 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
  13. 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
  14. 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
  15. Possibility of the Magnetic Field Efect on the Thermal Decomposition N2O: Molecular dynamics simulation, Chemical Physics Letters, 338(5-6), 398-406, 20010401
  16. 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
  17. BSSE Free SCF for Molecular Interaction in Multi-Component System, The Journal of Chemical Physics, 115(8), 3553-3560, 20010401
  18. Nonadiabatic unimolecular reaction kinetic theory based on l-th order semi-Markov model, The Journal of Chemical Physics, 116(20), 8660-8676, 20020401
  19. A Theoretical Study of the Bifurcation Reaction II; Acetic Acid, Journal of Molecular Structure (Theochem), 584(1-3), 249-256, 20020401
  20. 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
  21. 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
  22. 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
  23. Theoretical study of initial decomposition process of energetic material Urea Nitrate, J. Phys. Chem. A, 107(33), 6444-6450, 20030401
  24. 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
  25. 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
  26. 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
  27. 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
  28. Theoretical estimation of molecular Auger spectra by electron population analysis, Journal of Electron Spectroscopy and Related Phenomena, 128(2-3), 103-117, 20030401
  29. 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
  30. A Theoretical Approach for the Core-excited Chemical Reaction Mechanism, Journal of the Vacuum Society of Japan, 46(1), 15-19, 20030120
  31. 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
  32. 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
  33. 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
  34. Functional Dependence of Core-Excitation Energies, JOURNAL OF CHEMICAL PHYSICS, 121(21), 10339-10345, 20040401
  35. Studies of the X-ray Absorption Spectra of Some Methylcyano Esters, J. Elec. Spec. Related Phenomena, 142(2), 113-119, 20050401
  36. 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
  37. 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
  38. 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
  39. Theoretical study of ion desorption from PMMA and PiPAc thin films through core-excitation, J. Chem. Phys., 124, 124901(1-8), 20060301
  40. Theoretical study of x-ray absorption spectra of small formic acid clusters, Chem. Phys. Lett., 419(4-6), 501-505, 20060201
  41. 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
  42. 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
  43. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water, JOURNAL OF CHEMICAL PHYSICS, 124(6), 20060214
  44. 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
  45. 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
  46. 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
  47. 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
  48. Systematics of the gradient on the resonant core-hole state, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 808(1-3), 35-40, 20070430
  49. The anomeric effect revisited. A possible role of the CH/n hydrogen bond, CARBOHYDRATE RESEARCH, 342(9), 1202-1209, 20070702
  50. 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
  51. 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
  52. Probing the electron delocalization in liquid water and ice at attosecond time scales, PHYSICAL REVIEW LETTERS, 99(21), 20071123
  53. 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
  54. 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
  55. 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
  56. Short-time maximum entropy method analysis of molecular dynamics simulation: Unimolecular decomposition of formic acid, CHEMICAL PHYSICS, 351(1-3), 7-12, 20080703
  57. Kinetic and modeling studies on ETBE pyrolysis behind reflected shock waves, CHEMICAL PHYSICS LETTERS, 451(4-6), 192-197, 20080121
  58. High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs, CHEMICAL PHYSICS LETTERS, 460(4-6), 387-400, 20080730
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. 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
  65. Chemical bond elongation following core-excitation of ammonia: resonant Auger spectra calculation, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 42(24), 20091228
  66. Shock tube and modeling study of isobutene pyrolysis and oxidation, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32, 453-460, 2009
  67. 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
  68. Site-specific behavior in de-excitation spectra of F3SiCH2CH2Si(CH3)(3) in the Si 1s excitation region, JOURNAL OF CHEMICAL PHYSICS, 131(16), 20091028
  69. 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
  70. 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
  71. 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
  72. Vibrationally resolved resonant x-ray emission spectra of diatomic molecules, J. Phys. Conference Series, 235, 012016-11, 20100401
  73. 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
  74. 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
  75. Projection of excited orbitals into kinetic energies of emitted electrons in resonant Si KLL Auger decays of SiF4, PHYSICAL REVIEW A, 82(4), 20101006
  76. The role of substrate electrons in the wetting of a metal surface, JOURNAL OF CHEMICAL PHYSICS, 132(9), 094701-9, 20100307
  77. 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
  78. 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
  79. ★, 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
  80. Structure sensitivity of double inner-shell holes in sulfur-containing molecules, PHYSICAL REVIEW A, 83(2), 20110218
  81. 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
  82. A Study To Control Chemical Reactions Using Si:2p Core Ionization: Site-Specific Fragmentation, JOURNAL OF PHYSICAL CHEMISTRY A, 115(32), 8822-8831, 20110818
  83. Theoretical molecular double-core-hole spectroscopy of nucleobases., Theoretical molecular double-core-hole spectroscopy of nucleobases., 115(44), 12070-12082, 2011
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. Importance of the CH/pi hydrogen bond in the enhancement of CD amplitude of exomethylene steroids, RSC ADVANCES, 2(29), 10891-10898, 2012
  91. Extracting chemical information of free molecules from K-shell double core-hole spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 185, 301-311, 201209
  92. 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
  93. Cascade Auger decays following Si KL23L23 Auger transitions in SiF4, JOURNAL OF CHEMICAL PHYSICS, 138(2), 024302-7, 20130114
  94. 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
  95. Formation and decay of core-orbital vacancies in the water molecule, CHEMICAL PHYSICS LETTERS, 558, 82-87, 20130212
  96. 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
  97. 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
  98. 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
  99. Unique water-water coordination tailored by a metal surface, JOURNAL OF CHEMICAL PHYSICS, 138(23), 234708-7, 20130621
  100. Dynamics of Hollow Atom Formation in Intense X-Ray Pulses Probed by Partial Covariance Mapping, PHYSICAL REVIEW LETTERS, 111(7), 073002-5, 20130813
  101. 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
  102. 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
  103. 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
  104. 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
  105. The electronic structure of carbonate ion in aqueous solution studied by soft X-ray emission spectroscopy, JOURNAL OF MOLECULAR LIQUIDS, 189, 9-12, 201401
  106. 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
  107. Dynamics of oxygen Rydberg atom generation following O 1s inner-shell excitation of H2O, JOURNAL OF CHEMICAL PHYSICS, 140(21), 20140607
  108. 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
  109. 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
  110. Molecular double core-hole electron spectroscopy for probing chemical bonds: C-60 and chain molecules revisited, CHEMICAL PHYSICS, 440, 64-68, 20140831
  111. 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
  112. 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
  113. Mapping the decay of double core hole states of atoms and molecules, Journal of Physics: Conference Series, 488(3), 32021, 2014
  114. Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids, CHEMICAL PHYSICS, 450, 109-114, 20150401
  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
  116. Mg coordination in biogenic carbonates constrained by theoretical and experimental XANES, EARTH AND PLANETARY SCIENCE LETTERS, 421, 68-74, 20150701
  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
  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
  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
  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
  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
  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
  123. Probing chemical environment with molecular double core-hole electron spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 204, 290-302, 20151015
  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
  125. 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
  126. A theoretical study on the pH dependence of X-ray emission spectra for aqueous acetic acid, CHEMICAL PHYSICS LETTERS, 649, 156-161, 201604
  127. 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
  128. Cooperative Self-Assembly of Carbazole Derivatives Driven by Multiple Dipole-Dipole Interactions, JOURNAL OF ORGANIC CHEMISTRY, 81(15), 6832-6837, 20160805
  129. 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
  130. 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
  131. 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
  132. Systematics of the gradient on the resonant core-hole state, Journal of Molecular Structure : Theochem, 808(1), 35-40, 20070430
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol, JOURNAL OF CHEMICAL PHYSICS, 146(13), 20170407
  139. XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 220, 96-100, 201710
  140. 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
  141. X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks, JOURNAL OF PHYSICAL CHEMISTRY B, 121(49), 11163-11168, 20171214
  142. XANES spectra of forsterite in crystal, surface, and amorphous states, AIP ADVANCES, 8(2), 201802
  143. Theoretical double-core-hole spectroscopy of cytosine tautomers, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 223, 72-78, 201802
  144. Site-selective bond scission of methylbenzoate following core excitation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20(14), 9591-9599, 20180414
  145. 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

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

External Funds

Acceptance Results of Competitive Funds

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

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