阿部 穣里MINORI ABE

Last Updated :2024/07/04

所属・職名
広島大学　准教授
自己紹介

相対論的量子化学の理論・プログラム開発と応用研究に興味があります。素粒子物理の問題や、地球化学の問題にも貢献できるように取り組んでいます。

基本情報

主な職歴

  • 2011年09月01日, 2021年03月31日, 東京都立大学, 助教

学歴

  • 東京大学, 工学部, 応用化学科, 日本, 1997年04月01日, 2001年03月31日

学位

  • 博士（工学）　(東京大学)

研究キーワード

  • 有効電場
  • 相対論的量子化学
  • 電子ＥＤＭ
  • 地球化学
  • 重原子化学
  • 同位体分別
  • CP対称性破れ
  • 相対論量子化学

所属学会

教育活動

授業担当

  1. 2024年, 学部専門, セメスター（前期）, 化学演習
  2. 2024年, 学部専門, ４ターム, 物理化学IIＢ
  3. 2024年, 学部専門, ３ターム, 計算化学・同実習
  4. 2024年, 学部専門, セメスター（前期）, 卒業研究
  5. 2024年, 学部専門, セメスター（後期）, 卒業研究
  6. 2024年, 学部専門, セメスター（前期）, 化学実験I
  7. 2024年, 学部専門, セメスター（後期）, 化学実験II
  8. 2024年, 修士課程・博士課程前期, ３ターム, 量子化学
  9. 2024年, 修士課程・博士課程前期, ２ターム, 化学特別講義Ａ
  10. 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
  11. 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
  12. 2024年, 修士課程・博士課程前期, 年度, 化学特別研究
  13. 2024年, 博士課程・博士課程後期, 年度, 化学特別研究

研究活動

学術論文（★は代表的な論文）

  1. Density Functional Study on the Photopolymerization of Styrene Using Dinuclear Ru-Pd and Ir-Pd Complexes with Naphthyl-Substituted Ligands, Journal of Physical Chemistry A, 127巻, 12号, pp. 2810-2818, 20230330
  2. Ab initio and steady-state models for uranium isotope fractionation in multi-step biotic and abiotic reduction, Geochimica et Cosmochimica Acta, 307巻, pp. 212-227, 20210815
  3. Density Functional Study on Compounds to Accelerate the Electron Capture Decay of 7Be, Journal of Physical Chemistry A, 125巻, 29号, pp. 6356-6361, 20210729
  4. Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands, ACS Omega, 6巻, 1号, pp. 55-64, 20210112
  5. Significance of non-linear terms in the relativistic coupled-cluster theory in the determination of molecular properties, Symmetry, 12巻, 5号, 20200501
  6. Relativistic coupled-cluster study of diatomic metal-alkali-metal molecules for electron electric dipole moment searches, Journal of Physics B: Atomic, Molecular and Optical Physics, 53巻, 1号, 20200101
  7. 13C and 207Pb NMR Chemical Shifts of Dirhodio- And Dilithioplumbole Complexes: A Quantum Chemical Assessment, Inorganic Chemistry, 58巻, 21号, pp. 14708-14719, 20191104
  8. Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas-Kroll approximation, Journal of Chemical Physics, 115巻, 10号, pp. 4463-4472, 20010908
  9. A theoretical study of the low-lying states of the AuSi molecule: An assignment of the excited A and D states, Journal of Chemical Physics, 117巻, 17号, pp. 7960-7967, 20021101
  10. Electronic structures of PtCu, PtAg, and PtAu molecules: A Dirac four-component relativistic study, Chemical Physics, 311巻, 1-2 SPEC.ISS.号, pp. 129-137, 20050425
  11. A four-index transformation in Dirac's four-component relativistic theory, Chemical Physics Letters, 388巻, 1-3号, pp. 68-73, 20040411
  12. The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian, Journal of Chemical Physics, 125巻, 23号, 20061201
  13. An ab initio study based on a finite nucleus model for isotope fractionation in the U(III)-U(IV) exchange reaction system, Journal of Chemical Physics, 128巻, 14号, 20080421
  14. An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations, Journal of Chemical Physics, 129巻, 16号, 20081110
  15. Mass-dependent and mass-independent isotope effects of zinc in a redox reaction, Journal of Physical Chemistry A, 113巻, 44号, pp. 12225-12232, 20091105
  16. Experimental and theoretical investigation of isotope fractionation of zinc between aqua, chloro, and macrocyclic complexes, Journal of Physical Chemistry A, 114巻, 7号, pp. 2543-2552, 20100225
  17. Erratum: An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations (The Journal of Chemical Physics (2008) 129 (164309)), Journal of Chemical Physics, 132巻, 11号, 20100326
  18. Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study, Journal of Chemical Physics, 133巻, 4号, 20100728
  19. Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies, Journal of Chemical Physics, 133巻, 12号, 20100928
  20. Ab initio study on vibrational dipole moments of XH+ molecular ions: X = 24Mg, 40Ca, 64Zn, 88Sr, 114Cd, 138Ba, 174Yb and 202Hg, Journal of Physics B: Atomic, Molecular and Optical Physics, 43巻, 24号, 20101228
  21. Theoretical and experimental investigation of nickel isotopic fractionation in species relevant to modern and ancient oceans, Geochimica et Cosmochimica Acta, 75巻, 2号, pp. 469-482, 20110115
  22. Estimated accuracies of pure XH+ (X: Even isotopes of group II atoms) vibrational transition frequencies: Towards the test of the variance in mp/me, Journal of Physics B: Atomic, Molecular and Optical Physics, 44巻, 2号, 20110128
  23. Elimination of the Stark shift from the vibrational transition frequency of optically trapped 174Yb6Li molecules, Physical Review A - Atomic, Molecular, and Optical Physics, 84巻, 2号, 20110810
  24. Erratum: Proposed detection of variation in mp/me using a vibrational transition frequency of a CaH+ ion (Journal of Physics B: Atomic, Molecular and Optical Physics (2009) (42) (154022)), Journal of Physics B: Atomic, Molecular and Optical Physics, 44巻, 20号, 20111028
  25. Magnetic-field effects in transitions of X Li molecules (X: Even isotopes of group II atoms), Physical Review A - Atomic, Molecular, and Optical Physics, 84巻, 4号, 20111004
  26. Ab initio study on potential energy curves of electronic ground and excited states of 40CaH + molecule, Chemical Physics Letters, 521巻, pp. 31-35, 20120110
  27. Ab initio study of permanent electric dipole moment and radiative lifetimes of alkaline-earth-metal - Li molecules, Physical Review A - Atomic, Molecular, and Optical Physics, 84巻, 6号, 20111228
  28. Accuracy estimations of overtone vibrational transition frequencies of optically trapped 174Yb6Li molecules, Physical Review A - Atomic, Molecular, and Optical Physics, 85巻, 6号, 20120628
  29. Frequency uncertainty estimation for the 40CaH + vibrational transition frequencies observed by Raman excitation, Journal of Physics B: Atomic, Molecular and Optical Physics, 45巻, 18号, 20120928
  30. Sensitivity of vibrational spectroscopy of optically trapped SrLi and CaLi molecules to variations in mp/me, Journal of Physics B: Atomic, Molecular and Optical Physics, 46巻, 2号, 20130128
  31. Copper isotope fractionation between aqueous compounds relevant to low temperature geochemistry and biology, Geochimica et Cosmochimica Acta, 110巻, pp. 29-44, 20130601
  32. Ab initio study of ground and excited states of 6Li 40Ca and 6Li88Sr molecules, Journal of Chemical Physics, 138巻, 19号, 20130521
  33. Nuclear field shift effect in isotope fractionation of thallium, Journal of Radioanalytical and Nuclear Chemistry, 296巻, 1号, pp. 261-265, 20130401
  34. Measurements of molecular transition frequencies with accuracies of 10 -16, Proceedings of the 2013 International Conference on Electromagnetics in Advanced Applications, ICEAA 2013, pp. 10-13, 20131202
  35. Synthesis, structure, and reactivity of lewis base stabilized plumbacyclopentadienylidenes, Chemistry - A European Journal, 19巻, 50号, pp. 16946-16953, 20131209
  36. Quantum-chemical analyses of aromaticity, UV spectra, and NMR chemical shifts in plumbacyclopentadienylidenes stabilized by Lewis bases, Journal of Computational Chemistry, 35巻, 11号, pp. 847-853, 20140430
  37. Test of mp / me changes using vibrational transitions in N2+, Physical Review A - Atomic, Molecular, and Optical Physics, 89巻, 3号, 20140313
  38. Characterizing of variation in the proton-to-electron mass ratio via precise measurements of molecular vibrational transition frequencies, Journal of Molecular Spectroscopy, 300巻, pp. 99-107, 20140101
  39. Dipole polarizability of alkali-metal (Na, K, Rb)-alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignment, Journal of Chemical Physics, 140巻, 22号, 20140614
  40. Application of relativistic coupled-cluster theory to the effective electric field in YbF, Physical Review A - Atomic, Molecular, and Optical Physics, 90巻, 2号, 20140806
  41. Permanent electric dipole moment of strontium monofluoride as a test of the accuracy of a relativistic coupled-cluster method, Physical Review A - Atomic, Molecular, and Optical Physics, 90巻, 5号, 20141112
  42. An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods, Journal of Computational Chemistry, 36巻, 11号, pp. 816-820, 20150430
  43. Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian, Challenges and Advances in Computational Chemistry and Physics, 5巻, pp. 157-177, 20080101
  44. Mercury monohalides: Suitability for electron electric dipole moment searches, Physical Review Letters, 114巻, 18号, 20150504
  45. Relativistic coupled-cluster calculation of the electron-nucleus scalar-pseudoscalar interaction constant Ws in YbF, Physical Review A, 93巻, 4号, 20160418
  46. Heavy Element Effects in the Diagonal Born-Oppenheimer Correction within a Relativistic Spin-Free Hamiltonian, Journal of Physical Chemistry A, 120巻, 13号, pp. 2150-2159, 20160407
  47. Permanent electric dipole moments of alkaline-earth-metal monofluorides: Interplay of relativistic and correlation effects, Physical Review A, 93巻, 4号, 20160413
  48. Contribution of relativistic quantum chemistry to electron's electric dipole moment for CP violation, AIP Conference Proceedings, 1702巻, 20151231
  49. Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches, Physical Review A, 95巻, 1号, 20170109
  50. Relativistic many-body aspects of the electron electric dipole moment searches using molecules, Handbook of Relativistic Quantum Chemistry, pp. 581-609, 20160101
  51. Theoretical analysis of effective electric fields in mercury monohalides, Physical Review A, 95巻, 4号, 20170421
  52. Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches, Physical Review A, 97巻, 3号, 20180321
  53. Accurate ab initio calculations of spectroscopic constants and properties of BeLi+, Journal of Molecular Spectroscopy, 349巻, pp. 1-9, 20180701
  54. Electron correlation trends in the permanent electric dipole moments of alkaline-earth-metal monohydrides, Physical Review A, 98巻, 3号, 20180927
  55. Enhancement factors of parity- and time-reversal-violating effects for monofluorides, Physical Review A, 98巻, 4号, 20181022
  56. Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi + and CaLi +, Molecular Physics, 117巻, 6号, pp. 712-725, 20190319
  57. Factors influencing the photoelectrochemical device performance sensitized by ruthenium polypyridyl dyes, Dalton Transactions, 48巻, 2号, pp. 688-695, 20190101
  58. Ultracold mercury-alkali-metal molecules for electron-electric-dipole-moment searches, Physical Review A, 99巻, 4号, 20190405
  59. RaH as a potential candidate for electron electric-dipole-moment searches, Physical Review A, 99巻, 5号, 20190503
  60. Enhanced sensitivity of the electron electric dipole moment from YbOH: The role of theory, Physical Review A, 99巻, 6号, 20190603
  61. Merits of heavy-heavy diatomic molecules for electron electric-dipole-moment searches, Physical Review A, 99巻, 6号, 20190611
  62. The role of relativistic many-body theory in electron electric dipole moment searches using cold molecules, Atoms, 7巻, 2号, 20190601
  63. Inverted Sandwich Rh Complex Bearing a Plumbole Ligand and Its Catalytic Activity, Organometallics, 38巻, 16号, pp. 3099-3103, 20190826
  64. Spectroscopic Studies of1Σ+ States of HfH+ and PtH+ Molecular Ions, Springer Proceedings in Physics, 230巻, pp. 191-198, 20190101
  65. Attainable accuracies of QH+ rotational transition frequencies (Q: 40Ca, 24Mg, 202Hg), Journal of Physics B: Atomic, Molecular and Optical Physics, 53巻, 8号, 20200428
  66. Accurate determination of the enhancement factor X for the nuclear Schiff moment in 205TlF molecule based on the four-component relativistic coupled-cluster theory, Molecular Physics, 118巻, 23号, 20201201
  67. Study of HgOH to assess its suitability for electron electric dipole moment searches, Atoms, 9巻, 1号, pp. 1-14, 20210301
  68. Towards CP -violation studies on superheavy molecules: Theoretical and experimental perspectives, Physical Review A, 104巻, 6号, 20211201
  69. Effective electric field associated with the electric dipole moment of the electron for TlF +, European Physical Journal Plus, 138巻, 5号, 20230501

外部資金

競争的資金等の採択状況

  1. 科学研究費助成事業 基盤研究(B), アクチノイド化合物のための相対論的電子相関法の開発, 2021年04月01日, 2024年03月31日
  2. 科学研究費助成事業 基盤研究(B), レーザー光会合による冷却分子ＥＤＭ探索, 2020年04月01日, 2023年03月31日
  3. 科学研究費助成事業 挑戦的研究(萌芽), 核シッフモーメントの電子遮蔽効果：相対論的量子化学計算による高精度予測, 2019年06月28日, 2021年03月31日
  4. 科学研究費助成事業 基盤研究(C), バクテリアによるウラン同位体分別の理論的解明, 2018年04月01日, 2021年03月31日
  5. 科学研究費助成事業 基盤研究(B), 電子ＥＤＭ探索のための冷却分子の研究, 2017年04月01日, 2020年03月31日
    関連URL
  6. 科学研究費助成事業 基盤研究(B), 高次相対論項とＱＥＤ補正を含んだ電子相関理論に基づく電磁気分子物性の高精度計算, 2017年04月01日, 2020年03月31日
    関連URL
  7. 科学研究費助成事業 基盤研究(B), ハイブリッド光トラップにおける極低温アルカリ原子とSr原子混合系の研究, 2013年04月01日, 2017年03月31日
    関連URL
  8. 科学研究費助成事業 挑戦的萌芽研究, １０００テスラー級の磁場下における分子物性の量子化学的研究, 2014年04月01日, 2016年03月31日
    関連URL
  9. 科学研究費助成事業 若手研究(B), 電子の電気双極子モーメント探査にむけた高精度相対論的分子理論の開発, 2013年04月01日, 2016年03月31日
    関連URL
  10. 科学研究費助成事業 特別研究員奨励費, 相対論Dirac法で探る物理化学現象―PT対称性の破れ・同位体効果・希土類発光, 2009年, 2011年
  11. 科学研究費助成事業 特別研究員奨励費, 重原子系化学の分光学的精度を目指した相対論的分子理論の開発, 2007年, 2008年
  12. 科学研究費助成事業 特別研究員奨励費, 高精度な相対論的分子理論の開発, 2003年, 2006年