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Accurate quantum-chemical calculations of electro-magnetic molecular properties including electron-correlation and QED

Research Project

Project/Area Number 17H03011
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionTokyo Metropolitan University

Principal Investigator

Hada Masahiko  首都大学東京, 理学研究科, 教授 (20228480)

Co-Investigator(Kenkyū-buntansha) 豊田 和男  大阪市立大学, 大学院理学研究科, 講師 (60347482)
阿部 穣里  首都大学東京, 理学研究科, 助教 (60534485)
Project Period (FY) 2017-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥18,200,000 (Direct Cost: ¥14,000,000、Indirect Cost: ¥4,200,000)
Fiscal Year 2019: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000)
Fiscal Year 2018: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥8,580,000 (Direct Cost: ¥6,600,000、Indirect Cost: ¥1,980,000)
Keywords核磁気共鳴 / NMR / 相対論的量子化学 / 電子の電気双極子モーメント / 重原子化合物 / NMR化学シフト / QED補正 / 電磁気物性 / QED / 分子磁性 / 相対論効果 / 電子EDM / 同位体分別 / 核体積効果 / 相対論補正 / 電子相関 / ゼロ磁場分裂 / 無限次DK
Outline of Final Research Achievements

The outline of this research project is summarized as the following three items.
(1)Effective internal electric field in molecules, which interacts with electron's electric dipole moment (eEDM) which is concerned with the CP violation, was calculated by the well-correlated relativistic quantum-chemical method. The QED effect is also considered approximately. (2)The accuracy assessment of quantum-chemical calculations for electric part of the nuclear Shiff moment (NSM) was carried out. (3) The natural perturbation orbital (NPO) method, which is suitable for analysis of molecular properties, was developed This method was applied to the surface-enhanced RAMAN scattering, C-13 NMR chemical shift of various benzene compounds, and IR spectrum intensity of CO adsorbed on Pd surface.

Academic Significance and Societal Importance of the Research Achievements

重原子を含んだ化合物の物性を電子の運動状態から始めて正確に計算するためには、ミクロな現象を扱う量子力学と高エネルギー運動を扱う相対性理論が必要となる。これらの扱う理論・方法が相対論的量子化学であり、重原子化合物の電子状態を計算する理論・方法はほぼ確立されつつある。しかし、分子物性については未だ未開発な部分が多く、本研究はこの部分の発展に寄与するであろう。
また、最近の電子材料には希少金属などの重原子を含む多種類の化合物が利用されており、これらの開発には前述のような計算手法が必須である。前述した計算やそれを利用した解析が容易に可能になれば、重原子化合物の材料開発に間接的に寄与するであろう。

Report

(4 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • Research Products

    (53 results)

All 2020 2019 2018 2017

All Journal Article (33 results) (of which Int'l Joint Research: 10 results,  Peer Reviewed: 33 results,  Open Access: 4 results) Presentation (19 results) (of which Int'l Joint Research: 19 results,  Invited: 9 results) Funded Workshop (1 results)

  • [Journal Article] Time-dependent DFT study of K-edge spectra for vanadium and titanium complexes: Effects of chloride ligands on pre-edge feature2020

    • Author(s)
      Yi, Jun; Nakatani, Naoki; Nomura, Kotohiro; Hada, Masahiko
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 22 Issue: 2 Pages: 674-683

    • DOI

      10.1039/c9cp05891e

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effect of External Electric Fields on the Oxidation Reaction of Olefins by Fe(IV)OCl Porphyrin Complexes2020

    • Author(s)
      Zhifeng Ma, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada
    • Journal Title

      Bull. Chem Soc. Jpn.

      Volume: 93 Issue: 2 Pages: 187-193

    • DOI

      10.1246/bcsj.20190293

    • NAID

      130007798388

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Ultracold mercury?alkali-metal molecules for electron-electric-dipole-moment searches2019

    • Author(s)
      Sunaga A.、Prasannaa V. S.、Abe M.、Hada M.、Das B. P.
    • Journal Title

      Physical Review A

      Volume: 99 Issue: 4 Pages: 040501-040501

    • DOI

      10.1103/physreva.99.040501

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X=-CF3, C3N3Ph2)2019

    • Author(s)
      Archana Velloth, Yutaka Imamura, and Masahiko Hada
    • Journal Title

      Inorg. Chem.

      Volume: 58 Issue: 2 Pages: 1208-1215

    • DOI

      10.1021/acs.inorgchem.8b02652

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Alternative materials for perovskite solar cells from materials informatics2019

    • Author(s)
      Kanno Shohei、Imamura Yutaka、Hada Masahiko
    • Journal Title

      Physical Review Materials

      Volume: 3 Issue: 7 Pages: 075403-075403

    • DOI

      10.1103/physrevmaterials.3.075403

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Substitution Effects on Olefin Epoxidation Catalyzed by Oxoiron(IV) Porphyrin p-Cation Radical Complexes: A DFT study2019

    • Author(s)
      Zhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada
    • Journal Title

      J. Comp. Chem.

      Volume: 40(19) Issue: 19 Pages: 1780-1788

    • DOI

      10.1002/jcc.25831

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Factors influencing the photoelectrochemical device performance sensitized by ruthenium polypyridyl dyes2019

    • Author(s)
      Purnama Indra、Salmahaminati Salmahaminati、Abe Minori、Hada Masahiko、Kubo Yuji、Mulyana Jacob Yan
    • Journal Title

      Dalton Transactions

      Volume: 48 Issue: 2 Pages: 688-695

    • DOI

      10.1039/c8dt03502d

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Merits of heavy-heavy diatomic molecules for electron electric dipole-moment searches2019

    • Author(s)
      A. Sunaga, M. Abe, M. Hada and B. P. Das
    • Journal Title

      Phys. Rev. A

      Volume: 99(6) Issue: 6 Pages: 062506-062506

    • DOI

      10.1103/physreva.99.062506

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] The Role of Relativistic Many-Body Theory in Electron Electric Dipole Moment Searches Using Cold Molecules2019

    • Author(s)
      V. S. Prasannaa, A. Sunaga, M. Abe, M. Hada, N. Shitara, A. Sakurai, B. P. Das
    • Journal Title

      Atoms

      Volume: 7

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Inverted Sandwich Rh Complex Bearing a Plumbole Ligand and Its Catalytic Activity2019

    • Author(s)
      Saito Masaichi、Nakada Marisa、Kuwabara Takuya、Owada Ryota、Furukawa Shunsuke、Narayanan Radhika、Abe Minori、Hada Masahiko、Tanaka Ken、Yamamoto Yoshihiko
    • Journal Title

      Organometallics

      Volume: 38 Issue: 16 Pages: 3099-3103

    • DOI

      10.1021/acs.organomet.9b00339

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Computational Study on the Search for Non-Fullerene Acceptors, Examination of Interface Geometry, and Investigation of Electron Transfer2019

    • Author(s)
      Imamura Yutaka、Suganuma Marina、Hada Masahiko
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 123 Issue: 29 Pages: 17678-17685

    • DOI

      10.1021/acs.jpcc.9b02933

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Experimental and theoretical studies of the porphyrin ligand effect on the electronic structure and reactivity of oxoiron(iv) porphyrin π-cation-radical complexes2019

    • Author(s)
      Yuri Ishimizu, Zhifeng Ma, Masahiko Hada, Hiroshi Fujii
    • Journal Title

      J. Biological and Inorganic Chemistry

      Volume: 24 Issue: 4 Pages: 483-494

    • DOI

      10.1007/s00775-019-01664-3

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular structure and basic spectroscopic properties of 3-selenocyanatoindole: An important reference compound in organoselenium research2019

    • Author(s)
      Atsuki Ikeda, Shahed Ranaa, Soichi Sato, Kazunori Hirabayashi, Masahiko Hada, Toshio Shimizu, and Ken-ichi Sugiura
    • Journal Title

      Tetrahedron

      Volume: 75 Issue: 40 Pages: 130551-130551

    • DOI

      10.1016/j.tet.2019.130551

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 13C and 207Pb NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment2019

    • Author(s)
      Narayanan Radhika、Nakada Marisa、Abe Minori、Saito Masaichi、Hada Masahiko
    • Journal Title

      Inorganic Chemistry

      Volume: 58 Issue: 21 Pages: 14708-14719

    • DOI

      10.1021/acs.inorgchem.9b02367

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Relativistic Coupled-Cluster Study of Diatomic Metal--Alkali-metal Molecules for Electron Electric Dipole Moment Searches2019

    • Author(s)
      Ayaki Sunaga, Minori Abe, Srinivasa Prasannaa, Takatoshi Aoki, Masahiko Hada
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 53(1) Issue: 1 Pages: 015102-015102

    • DOI

      10.1088/1361-6455/ab5255

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Anomalous Dielectric Behavior of a Pb/Sn Perovskite: Effect of Trapped Charges on Complex Photoconductivity2018

    • Author(s)
      Kento Yamada, Ryosuke Nishikubo, Hikaru Oga, Yuhei Ogomi, Shuzi Hayase, Shouhei Kanno, Yutaka Imamura, Masahiko Hada, and Akinori Saeki
    • Journal Title

      ACS Photonics

      Volume: 5 Issue: 8 Pages: 3189-3197

    • DOI

      10.1021/acsphotonics.8b00422

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A theoretical study on the size-dependence of ground-state proton transfer in phenol-ammonia clusters2018

    • Author(s)
      Shimizu Toshihiko、Hashimoto Kenro、Hada Masahiko、Miyazaki Mitsuhiko、Fujii Masaaki
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Issue: 5 Pages: 3265-3276

    • DOI

      10.1039/c7cp05247b

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] First-Principles Calculations of the Rotational Motion and Hydrogen Bond Capability of Large Organic Cations in Hybrid Perovskites2018

    • Author(s)
      Shohei Kanno, Yutaka Imamura, and Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 122 Issue: 28 Pages: 15966-15972

    • DOI

      10.1021/acs.jpcc.8b05570

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hueckel theory2018

    • Author(s)
      Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
    • Journal Title

      Chemical Physics Letters

      Volume: 707 Pages: 44-48

    • DOI

      10.1016/j.cplett.2018.07.023

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Enhancement factors of parity- and time-reversal-violating effects for monofluorides2018

    • Author(s)
      Sunaga A.、Prasannaa V. S.、Abe M.、Hada M.、Das B. P.
    • Journal Title

      Physical Review A

      Volume: 98 Issue: 4 Pages: 042511-042511

    • DOI

      10.1103/physreva.98.042511

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Can large active‐space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO +2018

    • Author(s)
      Nakatani Naoki、Hada Masahiko
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 414-420

    • DOI

      10.1002/jcc.25640

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches2017

    • Author(s)
      Sunaga A.、Abe M.、Hada M.、Das B. P.
    • Journal Title

      Physical Review A

      Volume: 95 Issue: 1

    • DOI

      10.1103/physreva.95.012502

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Synthesis and Reactivity of a Ruthenocene-type Complex bearing an Aromatic π-Ligand with the Heaviest Group 14 Element2017

    • Author(s)
      Marisa Nakada, Takuya Kuwabara, Shunsuke Furukawa, Masahiko Hada, Mao Minoura, Masaichi Saito
    • Journal Title

      Chemical Science

      Volume: 8 Issue: 4 Pages: 3092-3097

    • DOI

      10.1039/c6sc04843a

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Anisotropic Crystals Based on Main-group Coordination Polymer with Alignment of Rigid π-Skeletons2017

    • Author(s)
      M. Saito, T. Akiba, S. Furukawa, M. Minoura, M. Hada and H. Y. Yoshikawa
    • Journal Title

      Organometallics

      Volume: 36 Issue: 14 Pages: 2487-2490

    • DOI

      10.1021/acs.organomet.7b00217

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics2017

    • Author(s)
      Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
    • Journal Title

      Journal of Physical Chemistry C

      Volume: 121 Issue: 51 Pages: 28275-28286

    • DOI

      10.1021/acs.jpcc.7b08446

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Study on Endohedral Heteronuclear Dimetallofullerene M1M2@Ih-C80 Toward Molecular Design2017

    • Author(s)
      Archana Velloth; Yutaka Imamura; Takeshi Kodama; Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 49 Pages: 27700-27708

    • DOI

      10.1021/acs.jpcc.7b08302

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Rotational Energy Barriers and Relaxation Times of the Organic Cation in Cubic Methylammonium Lead/Tin Halide Perovskites from First Principles2017

    • Author(s)
      Shohei Kanno; Yutaka Imamura; Akinori Saeki; Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 26 Pages: 14051-14059

    • DOI

      10.1021/acs.jpcc.7b04589

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemical Studies on Electron-Accepting Overcrowded Ethylene with a Polarizable Skeleton2017

    • Author(s)
      T. Tada, T. Fukushima, M. Hada, Y. Majima
    • Journal Title

      J. Phys. Chem. A.

      Volume: 121 Issue: 40 Pages: 7797-7806

    • DOI

      10.1021/acs.jpca.7b09172

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of Formulation of Hyperfine Coupling Constant in Four-component Relativistic Framework2017

    • Author(s)
      砂賀 彩光,阿部 穣里,波田 雅彦
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 16 Issue: 4 Pages: 81-82

    • DOI

      10.2477/jccj.2017-0034

    • NAID

      130006172772

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of Electron Spin Density Induced by External Static Magnetic Field in Closed-shell Heavy Atomic Systems2017

    • Author(s)
      MIYAMOTO Masaya、OYAMA Yuki、HADA Masahiko
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 16 Issue: 4 Pages: 91-92

    • DOI

      10.2477/jccj.2017-0031

    • NAID

      130006172773

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method2017

    • Author(s)
      Yoshizawa Terutaka、Hada Masahiko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 147 Issue: 15 Pages: 154104-154104

    • DOI

      10.1063/1.5001256

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Rotational Controllability of Organic Cations in Organic-Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution2017

    • Author(s)
      Shohei Kanno; Yutaka Imamura; Masahiko Hada
    • Journal Title

      J. Phys. Chem. C

      Volume: 121 Issue: 47 Pages: 26188-26195

    • DOI

      10.1021/acs.jpcc.7b07721

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses2017

    • Author(s)
      Yi Jun、Yang Wenhong、Sun Wen-Hua、Nomura Kotohiro、Hada Masahiko
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 47 Pages: 9099-9105

    • DOI

      10.1021/acs.jpca.7b08328

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Presentation] A suggestion of Novel Materials for Perovskite Solar Cells from Materials Informatics2020

    • Author(s)
      Shohei Kanno, Yutaka Imamura, and Masahiko Hada
    • Organizer
      Pure And Applied Chemistry International Conference 2020 (PACCON 2020)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Enhancement factors of parity-and time-reversal-violating effects for monofluorides2019

    • Author(s)
      Ayaki.Sunaga, Srinivasa Prasannaa, Minori Abe, Masahiko Hada, and Bhanu Pratap Das
    • Organizer
      International Summit on OPTICS, PHOTONICS AND LASER TECHNOLOGIES
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 51V-NMR Chemical Shifts and Analyses of Vanadium Complex Catalysts: A Cooperation of QC calculation and MLR Analysis2019

    • Author(s)
      Jun Yi and Masahiko Hada
    • Organizer
      5th Edition on Global Conference on Catalysis, Chemical Engineering&Technology (CAT2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical study of uranium isotope fractionation by bacteria2019

    • Author(s)
      Ataru Sato, Minori Abe and Masahiko Hada
    • Organizer
      Asia Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Mechanistic Elucidation of Uranium Isotope Fractionation in Biotic Reduction using Ab-initio Calculations2019

    • Author(s)
      Ataru Sato, Minori Abe, and Masahiko Hada
    • Organizer
      American Geophysical Union Fall meeting 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] A TD-DFT Study of the XANES spectra for Vanadium Complex Catalyst in Polyolefin Reaction2019

    • Author(s)
      Jun Yi, N.Nakatani, M.Hada, K.Tsutsumi,K.Nomura
    • Organizer
      Pure and Applied Chemistry International Conference 2019 (PACCON)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Relativistic Quantum Chemical Calculations of Nuclear Electic Dipole Moments in Diamagnetic Molecules2019

    • Author(s)
      M. Abe
    • Organizer
      The 11th International Workshop on Fundamental Physics Using Atoms (FPUA),
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Analysis of enhancement factors of electron EDM and scalar-pseudoscalar interaction for atoms and molecules2018

    • Author(s)
      A.Sunaga, M. Abe, B. P. Das, M. Hada
    • Organizer
      7th Japan-Czech-Slovakia (JCS) Symposium on Theoretical Chemistry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Novel Material Search Scheme by Informatics: Application to Perovskite Solar Cell2018

    • Author(s)
      S. Kanno, Y. Imamura, M. Hada
    • Organizer
      Computational Chemistry meets Artificial Intelligence (CC2AI-2018)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Relativistic study of parity and time reversal symmetry-violating interaction using atoms and molecules2018

    • Author(s)
      A. Sunaga, M. Abe, B. P. Das, M. Hada
    • Organizer
      6th International Congress of Quantum Chemistry (ICQC)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Relativistic ab initio calculations of uranium isotope fractionations」2018

    • Author(s)
      M. Abe
    • Organizer
      Uranium-Biogeo Conference 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Metal NMR Chemical Shifts and Analyses in the Framework of Non-Relativistic and Relativistic Theories2018

    • Author(s)
      M. Hada
    • Organizer
      International Conference on Emerging Advanced Nanomaterials (ICEAN) 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Novel Perovskite Material Search by Materials Informatics: Application to Water Splitting Photocatalyst and Solar Cell2018

    • Author(s)
      S. Kanno, Y. Imamura, M. Hada
    • Organizer
      International Conference on Emerging Advanced Nanomaterials (ICEAN) 2018
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical studies on the XANES spectra of transition metal complexes2018

    • Author(s)
      N. Nakatani, J.Yi, M.Hada
    • Organizer
      The 4th China-Japan-Korea Workshop on Theoretical & Computational Chemistry (CJK-WTCC4)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum-Chemical Calculations on NMR chemical shifts of Molecules Containing Lead2017

    • Author(s)
      M. Hada
    • Organizer
      The Collaborative Conference on Materials Research (CCMR2017)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Relativistic Quantum-Chemical Calculations of NMR Chemical Shifts in Molecules Containing Heavy Metals2017

    • Author(s)
      M. Hada
    • Organizer
      The EMN Meeting on Computation and Theory 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Anomalous increase of relativistic effect for hyperfine coupling constant of outer orbitals2017

    • Author(s)
      A. Sunaga, M. Abe, M. Hada
    • Organizer
      The 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Effective electric field for electron’s electric dipole moment in BiO molecule: fcomparison between Dirac CCSD and CASPT22017

    • Author(s)
      T. Tsutsui, M. Abe, B. P. Das, M. Hada
    • Organizer
      The 12th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics(REHE)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Analysis of hyperfine structure in Dirac theory: anomalous increase of relativistic contraction of outer orbitals2017

    • Author(s)
      A. Sunaga, M. Abe, M. Hada
    • Organizer
      The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Funded Workshop] Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electron Theory2017

    • Related Report
      2017 Annual Research Report

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Published: 2017-04-28   Modified: 2021-02-19  

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