阿部 穣里MINORI ABE

Last Updated :2023/03/03

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)
  • 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. 2022年, 修士課程・博士課程前期, ４ターム, 基礎化学特別演習Ｂ
  2. 2022年, 修士課程・博士課程前期, 年度, 基礎化学特別研究
  3. 2022年, 博士課程・博士課程後期, 年度, 基礎化学特別研究
  4. 2022年, 学部専門, ４ターム, 先端化学
  5. 2022年, 学部専門, セメスター（前期）, 化学演習
  6. 2022年, 学部専門, ３ターム, 計算化学・同実習
  7. 2022年, 学部専門, セメスター（前期）, 卒業研究
  8. 2022年, 学部専門, セメスター（後期）, 卒業研究
  9. 2022年, 学部専門, セメスター（前期）, 化学実験I
  10. 2022年, 学部専門, セメスター（後期）, 化学実験II
  11. 2022年, 学部専門, ４ターム, 化学特別講義（ミクロな世界を解き明かす量子化学）
  12. 2022年, 修士課程・博士課程前期, ３ターム, 量子化学
  13. 2022年, 修士課程・博士課程前期, １ターム, 基礎化学特別演習Ａ
  14. 2022年, 修士課程・博士課程前期, ２ターム, 基礎化学特別演習Ａ
  15. 2022年, 修士課程・博士課程前期, ３ターム, 基礎化学特別演習Ｂ

研究活動

学術論文（★は代表的な論文）

  1. 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
  2. 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
  3. 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
  4. Significance of non-linear terms in the relativistic coupled-cluster theory in the determination of molecular properties, Symmetry, 12巻, 5号, 20200501
  5. 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
  6. 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
  7. Study of HgOH to Assess Its Suitability for Electron Electric Dipole Moment Searches, ATOMS, 9巻, 1号, 202103
  8. 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, 202101
  9. Accurate determination of the enhancement factor X for the nuclear Schiff moment in (TlF)-Tl-205 molecule based on the four-component relativistic coupled-cluster theory, MOLECULAR PHYSICS, 118巻, 23号, 202012
  10. Significance of Non-Linear Terms in the Relativistic Coupled-Cluster Theory in the Determination of Molecular Properties, SYMMETRY-BASEL, 12巻, 5号, 202005
  11. Attainable accuracies of QH(+) rotational transition frequencies (Q: Ca-40, Mg-24, Hg-202), JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 53巻, 8号, 202004
  12. C-13 and Pb-207 NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment, INORGANIC CHEMISTRY, 58巻, 21号, pp. 14708-14719, 201911
  13. Inverted Sandwich Rh Complex Bearing a Plumbole Ligand and Its Catalytic Activity, ORGANOMETALLICS, 38巻, 16号, pp. 3099-3103, 201908
  14. Calculations of electronic properties and vibrational parameters of alkaline-earth lithides: MgLi+ and CaLi+, MOLECULAR PHYSICS, 117巻, 6号, pp. 712-725, 201903
  15. Factors influencing the photoelectrochemical device performance sensitized by ruthenium polypyridyl dyes, DALTON TRANSACTIONS, 48巻, 2号, pp. 688-695, 201901
  16. Ultracold mercury–alkali-metal molecules for electron-electric-dipole-moment searches, Physical Review A, 99巻, 4号, pp. 040501, 2019
  17. Accurate ab initio calculations of spectroscopic constants and properties of BeLi+, JOURNAL OF MOLECULAR SPECTROSCOPY, 349巻, pp. 1-9, 201807
  18. 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
  19. Enhancement factors of parity- and time-reversal-violating effects for monofluorides, Physical Review A, 98巻, pp. 042511-(1-6), 2018
  20. Theoretical Study of Formulation of Hyperfine Coupling Constant in Four-component Relativistic Framework, JOURNAL OF COMPUTER CHEMISTRY-JAPAN, 16巻, 4号, pp. 81-82, 201710
  21. Theoretical analysis of effective electric fields in mercury monohalides, PHYSICAL REVIEW A, 95巻, 4号, 201704
  22. Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches, PHYSICAL REVIEW A, 95巻, 1号, 201701
  23. Mercury Monohalides: Suitability for Electron Electric Dipole Moment Searches (vol 114, 183001, 2015), PHYSICAL REVIEW LETTERS, 117巻, 10号, 201608
  24. 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, 201604
  25. Relativistic coupled-cluster calculation of the electron-nucleus scalar-pseudoscalar interaction constant Ws in YbF, Physical Review A, 93巻, pp. 042507, 2016
  26. Mercury Monohalides: Suitability for Electron Electric Dipole Moment Searches, PHYSICAL REVIEW LETTERS, 114巻, 18号, 201505
  27. 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, 201504
  28. Contribution of Relativistic Quantum Chemistry to Electron's Electric Dipole Moment for CP Violation, INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015), 1702巻, 2015
  29. Permanent electric dipole moment of strontium monofluoride as a test of the accuracy of a relativistic coupled-cluster method, PHYSICAL REVIEW A, 90巻, 5号, 201411
  30. Application of relativistic coupled-cluster theory to the effective electric field in YbF, PHYSICAL REVIEW A, 90巻, 2号, pp. 022501, 201408
  31. 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, 201406
  32. 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, pp. 224303, 201406
  33. 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, 201404
  34. Test of m(p)/m(e) changes using vibrational transitions in N-2(+), PHYSICAL REVIEW A, 89巻, 3号, 201403
  35. Diagonal Born-Oppenheimer Correction Based on Spin-Free Relativistic Hamiltonian, J. Comp. Chem. Jpn., 13巻, 4号, pp. 229-232, 2014
  36. Theoretical Study of Isotope Enrichment Caused by Nuclear Volume Effect, J. Comp. Chem. Jpn, 13巻, pp. 92-104, 2014
  37. Synthesis, Structure, and Reactivity of Lewis Base Stabilized Plumbacyclopentadienylidenes, CHEMISTRY-A EUROPEAN JOURNAL, 19巻, 50号, pp. 16946-16953, 201312
  38. Copper isotope fractionation between aqueous compounds relevant to low temperature geochemistry and biology, GEOCHIMICA ET COSMOCHIMICA ACTA, 110巻, pp. 29-44, 201306
  39. Ab initio study of ground and excited states of (LiCa)-Li-6-Ca-40 and (LiSr)-Li-6-Sr-88 molecules, JOURNAL OF CHEMICAL PHYSICS, 138巻, 19号, 20130521
  40. Ab initio study of ground and excited states of (LiCa)-Li-6-Ca-40 and (LiSr)-Li-6-Sr-88 molecules, JOURNAL OF CHEMICAL PHYSICS, 138巻, 19号, pp. 194307, 201305
  41. Nuclear field shift effect in isotope fractionation of thallium, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 296巻, 1号, pp. 261-265, 201304
  42. Sensitivity of vibrational spectroscopy of optically trapped SrLi and CaLi molecules to variations in m(p)/m(e), JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 46巻, 2号, 201301
  43. Frequency uncertainty estimation for the (CaH+)-Ca-40 vibrational transition frequencies observed by Raman excitation, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 45巻, 18号, 201209
  44. Accuracy estimations of overtone vibrational transition frequencies of optically trapped (YbLi)-Yb-174-Li-6 molecules, PHYSICAL REVIEW A, 85巻, 6号, 201206
  45. Ab initio study on potential energy curves of electronic ground and excited states of (CaH+)-Ca-40 molecule, CHEMICAL PHYSICS LETTERS, 521巻, pp. 31-35, 201201
  46. Ab initio study of permanent electric dipole moment and radiative lifetimes of alkaline-earth-metal-Li molecules, PHYSICAL REVIEW A, 84巻, 6号, 201112
  47. Estimated accuracies of pure XH+ (X: even isotopes of group II atoms) vibrational transition frequencies: towards the test of the variance in m(p)/m(e) (vol 44, 025402, 2011), JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 44巻, 20号, 201110
  48. Magnetic-field effects in transitions of X Li molecules (X: even isotopes of group II atoms), PHYSICAL REVIEW A, 84巻, 4号, 201110
  49. Proposed detection of variation in m(p)/m(e) using a vibrational transition frequency of a CaH+ ion (vol 42, 154022, 2009), JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 44巻, 20号, 201110
  50. Elimination of the Stark shift from the vibrational transition frequency of optically trapped (YbLi)-Yb-174-Li-6 molecules, PHYSICAL REVIEW A, 84巻, 2号, 201108
  51. Isotope Fractionation of Palladium in Chemical Exchange Reaction, Proc. Radiochim. Acta, 1, 339-344, 2011
  52. 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, 201101
  53. Estimated accuracies of pure XH+ (X: even isotopes of group II atoms) vibrational transition frequencies: towards the test of the variance m(p)/m(e), JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 44巻, 2号, 201101
  54. Ab initio study on vibrational dipole moments of XH+ molecular ions: X=Mg-24, Ca-40, Zn-64, Sr-88, Cd-114, Ba-138, Yb-174 and Hg-202, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 43巻, 24号, 201012
  55. Relativistic calculations of ground and excited states of LiYb molecule for ultracold photoassociation spectroscopy studies, JOURNAL OF CHEMICAL PHYSICS, 133巻, 12号, pp. 124317, 201009
  56. 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, pp. 044309, 201007
  57. An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations (vol 129, 164309, 2008), JOURNAL OF CHEMICAL PHYSICS, 132巻, 11号, 201003
  58. 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, 201002
  59. 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, 200911
  60. An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations, JOURNAL OF CHEMICAL PHYSICS, 129巻, 16号, pp. 164309, 200810
  61. 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, 200804
  62. The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian, JOURNAL OF CHEMICAL PHYSICS, 125巻, 23号, 200612
  63. Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study, CHEMICAL PHYSICS, 311巻, 1-2号, pp. 129-137, 200504
  64. A four-index transformation in Dirac's four-component relativistic theory, CHEMICAL PHYSICS LETTERS, 388巻, 1-3号, pp. 68-73, 200404
  65. 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, 200211
  66. 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, 200109

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