高橋 修OSAMU TAKAHASHI
Last Updated :2024/10/01
基本情報
学位
研究分野
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
- 分子科学会
- 日本コンピュータ化学会
- 日本化学会
- 日本放射光学会
教育活動
授業担当
- 2024年, 学部専門, セメスター(前期), 卒業研究
- 2024年, 学部専門, セメスター(後期), 卒業研究
- 2024年, 学部専門, セメスター(前期), 化学実験I
- 2024年, 学部専門, セメスター(後期), 化学実験II
- 2024年, 学部専門, 2ターム, 量子化学
- 2024年, 修士課程・博士課程前期, セメスター(前期), 化学特別演習A
- 2024年, 修士課程・博士課程前期, セメスター(後期), 化学特別演習B
- 2024年, 修士課程・博士課程前期, 年度, 化学特別研究
- 2024年, 博士課程・博士課程後期, 年度, 化学特別研究
- 2024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)
- 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
- Interpretation of the X-Ray Emission Spectra of Liquid Water through Temperature and Isotope Dependence, PHYSICAL REVIEW LETTERS, 128巻, 8号, 20220225
- 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
- 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
- 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
- インターネットと化学情報, 化学工業, 9号, pp. -, 19960401
- 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
- Photoabsorption and fluorescence excitation of malononitrile in the vacuum UV region, Chemical Physics Letters, 282巻, 5-6号, pp. 375-380, 19980101
- Simple SCF method with spin-orbit interaction, International Journal of Quantum Chemistry, 74巻, 5号, pp. 515-530, 19990101
- Initial decomposition process of energetic compound NTO, Proceedings of the 22nd International Symposium on Shock Waves, pp. 123-128, 20000401
- An efficient method for determining population decay of nonadiabatic unimolecular reactions, Prog. Theo. Phys. Supplement, 138巻, pp. 168-169, 20000401
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- BSSE Free SCF for Molecular Interaction in Multi-Component System, The Journal of Chemical Physics, 115巻, 8号, pp. 3553-3560, 20010401
- 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
- A Theoretical Study of the Bifurcation Reaction II; Acetic Acid, Journal of Molecular Structure (Theochem), 584巻, 1-3号, pp. 249-256, 20020401
- 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
- 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
- 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
- Theoretical study of initial decomposition process of energetic material Urea Nitrate, J. Phys. Chem. A, 107巻, 33号, pp. 6444-6450, 20030401
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Functional Dependence of Core-Excitation Energies, JOURNAL OF CHEMICAL PHYSICS, 121巻, 21号, pp. 10339-10345, 20040401
- Studies of the X-ray Absorption Spectra of Some Methylcyano Esters, J. Elec. Spec. Related Phenomena, 142巻, 2号, pp. 113-119, 20050401
- 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
- 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
- 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
- Theoretical study of ion desorption from PMMA and PiPAc thin films through core-excitation, J. Chem. Phys., 124巻, pp. 124901(1-8), 20060301
- Theoretical study of x-ray absorption spectra of small formic acid clusters, Chem. Phys. Lett., 419巻, 4-6号, pp. 501-505, 20060201
- 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
- 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
- Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water, JOURNAL OF CHEMICAL PHYSICS, 124巻, 6号, 20060214
- 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
- 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
- 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
- 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
- Systematics of the gradient on the resonant core-hole state, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 808巻, 1-3号, pp. 35-40, 20070430
- The anomeric effect revisited. A possible role of the CH/n hydrogen bond, CARBOHYDRATE RESEARCH, 342巻, 9号, pp. 1202-1209, 20070702
- 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
- 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
- Probing the electron delocalization in liquid water and ice at attosecond time scales, PHYSICAL REVIEW LETTERS, 99巻, 21号, 20071123
- 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
- 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
- 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
- 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
- Kinetic and modeling studies on ETBE pyrolysis behind reflected shock waves, CHEMICAL PHYSICS LETTERS, 451巻, 4-6号, pp. 192-197, 20080121
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Shock tube and modeling study of isobutene pyrolysis and oxidation, PROCEEDINGS OF THE COMBUSTION INSTITUTE, 32巻, pp. 453-460, 2009
- 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
- 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
- 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
- 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
- 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
- Vibrationally resolved resonant x-ray emission spectra of diatomic molecules, J. Phys. Conference Series, 235巻, pp. 012016-11, 20100401
- 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
- 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
- 水の不均一な微細構造, パリティ, 25巻, 12号, pp. 50-53, 201012
- 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
- The role of substrate electrons in the wetting of a metal surface, JOURNAL OF CHEMICAL PHYSICS, 132巻, 9号, pp. 094701-9, 20100307
- 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
- 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
- ★, 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
- Structure sensitivity of double inner-shell holes in sulfur-containing molecules, PHYSICAL REVIEW A, 83巻, 2号, 20110218
- 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
- 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
- Theoretical molecular double-core-hole spectroscopy of nucleobases., Theoretical molecular double-core-hole spectroscopy of nucleobases., 115巻, 44号, pp. 12070-12082, 2011
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Cascade Auger decays following Si KL23L23 Auger transitions in SiF4, JOURNAL OF CHEMICAL PHYSICS, 138巻, 2号, pp. 024302-7, 20130114
- 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
- Formation and decay of core-orbital vacancies in the water molecule, CHEMICAL PHYSICS LETTERS, 558巻, pp. 82-87, 20130212
- 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
- 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
- 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
- Unique water-water coordination tailored by a metal surface, JOURNAL OF CHEMICAL PHYSICS, 138巻, 23号, pp. 234708-7, 20130621
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Dynamics of oxygen Rydberg atom generation following O 1s inner-shell excitation of H2O, JOURNAL OF CHEMICAL PHYSICS, 140巻, 21号, 20140607
- 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
- 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
- Molecular double core-hole electron spectroscopy for probing chemical bonds: C-60 and chain molecules revisited, CHEMICAL PHYSICS, 440巻, pp. 64-68, 20140831
- 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
- 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
- Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids, CHEMICAL PHYSICS, 450巻, pp. 109-114, 20150401
- 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
- Mg coordination in biogenic carbonates constrained by theoretical and experimental XANES, EARTH AND PLANETARY SCIENCE LETTERS, 421巻, pp. 68-74, 20150701
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Probing chemical environment with molecular double core-hole electron spectroscopy, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 204巻, pp. 290-302, 20151015
- 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
- Thermal unimolecular decomposition of acetic anhydride in the gas phase, Berichte der Bunsen-Gesellschaft, 100巻, 7号, pp. 1237-1241, 19960401
- The unimolecular decomposition of cyclobutanol: experimental and theoretical study, Israel Journal of Chemistry, 36巻, 3号, pp. 249-255, 19960401
- Mapping the decay of double core hole states of atoms and molecules, Journal of Physics: Conference Series, 488巻, 3号, pp. 32021, 2014
- 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
- 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
- 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
- Cooperative Self-Assembly of Carbazole Derivatives Driven by Multiple Dipole-Dipole Interactions, JOURNAL OF ORGANIC CHEMISTRY, 81巻, 15号, pp. 6832-6837, 20160805
- 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
- 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
- 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
- Systematics of the gradient on the resonant core-hole state, Journal of Molecular Structure : Theochem, 808巻, 1号, pp. 35-40, 20070430
- 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
- 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
- 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
- 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
- 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
- Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol, JOURNAL OF CHEMICAL PHYSICS, 146巻, 13号, 20170407
- 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
- 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
- X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks, JOURNAL OF PHYSICAL CHEMISTRY B, 121巻, 49号, pp. 11163-11168, 20171214
- XANES spectra of forsterite in crystal, surface, and amorphous states, AIP ADVANCES, 8巻, 2号, 201802
- Theoretical double-core-hole spectroscopy of cytosine tautomers, JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 223巻, pp. 72-78, 201802
- Site-selective bond scission of methylbenzoate following core excitation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20巻, 14号, pp. 9591-9599, 20180414
- 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
- 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
- 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
- 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
- pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy, CHEMICAL PHYSICS LETTERS, 738巻, 202001
- Sub-molecular structural relaxation at a physisorbed interface with monolayer organic single-crystal semiconductors, COMMUNICATIONS PHYSICS, 3巻, 1号, 20200123
- 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
- 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
- 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
- Fragmentation pathways of methylbenzoate cations following core excitation: Theoretical approach using graph theory, CHEMICAL PHYSICS LETTERS, 766巻, 202103
- Physical and chemical imaging of adhesive interfaces with soft X-rays, COMMUNICATIONS MATERIALS, 2巻, 1号, 20210611
- 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
- X-ray emission spectroscopy: a genetic algorithm to disentangle core-hole-induced dynamics, THEORETICAL CHEMISTRY ACCOUNTS, 140巻, 12号, 202112
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Uppsala University, Uppsala, Sweden, 2012年11月20日, 招待
- Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, LCP-MR, Paris, France, 2012年12月02日, 招待
- Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, ELETTRA, Trieste, Italy, 2012年12月05日, 招待
- Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Stockholm University, Stockholm, Sweden, 2012年12月17日, 招待
- Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Turku University, Turku, Finland, 2012年12月20日, 招待
- Theoretical studies on core-level spectroscopy: Dynamical effects, Takahashi, Osamu, Helmholtz-Zentrum Berlin, Berlin, 2014年03月06日, 招待
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- FEL光源を用いた新たな分子分光の理論的考察, 2012年
- 二重内殻光電子分光法の確立, 2011年
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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)
- 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
- 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
- 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
- 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
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