Development on quantum multicomponent theories and these application to protonics and positronics

• Project/Area Number: 18H01945
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Review Section: Basic Section 32010:Fundamental physical chemistry-related
• Research Institution: Yokohama City University
• Principal Investigator: Tachikawa Masanori 横浜市立大学, データサイエンス学部, 教授 (00267410)
• Project Period (FY): 2018-04-01 – 2021-03-31
• Project Status: Completed (Fiscal Year 2021)
• Budget Amount: ¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000); Fiscal Year 2020: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000); Fiscal Year 2019: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000); Fiscal Year 2018: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
• Keywords: 量子多成分系理論 / 量子水素 / 陽電子化合物 / ミューオニウム化合物 / 生体超分子 / ミューオン化合物

Outline of Final Research Achievements

We developed quantum multi-component molecular theories, such as multi-component molecular orbital, density functional theory, quantum Monte Carlo, and ab initio path integral methods, to include the nuclear quantum effect, positronic or muonic quantum ones. In this project, we have improved our quantum multi-component molecular theories for multi-level computation. We have calculated some quantum hydrogen systems and positronic compounds by our improved quantum multi-component molecular theories.

Academic Significance and Societal Importance of the Research Achievements

従来の量子化学計算においては、原子核を固定された点電荷として扱っていたが、この手法だけでは原子核自身の波動性を取り込むことはできなかった。そこで申請者らは、より実在系に近い理論計算実現のために、量子多成分系分子理論を独自に開発し、核の量子効果や陽電子も含めた高精度・大規模計算を実現した。それにより、水素・陽子が関わるプロトニクスや陽電子が関わるポジトロ二クスといった技術に対して、基盤的情報を与えることに成功した。今後、プロトントンネリングや、非破壊測定として用いられる陽電子プローブへの応用が強く期待される。

Research Products

• [Int'l Joint Research] チェンマイ大学/ウボンラチャタニ大学(タイ)
• [Int'l Joint Research] チェンマイ大学/ウボンラチャタニ大学(タイ)
• [Int'l Joint Research] チェンマイ大学(タイ)
• [Journal Article] Development of anharmonic vibrational structure theory using backflow transformation (2022)
  • Author(s): Ishii Kiriko、Shimazaki Tomomi、Tachikawa Masanori、Kita Yukiumi
  • Journal Title: Chemical Physics Letters Volume: 787 Pages: 139263-139263
  • DOI: 10.1016/j.cplett.2021.139263
  • Peer Reviewed
• [Journal Article] Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model (2022)
  • Author(s): Kimura Yuka、Kanematsu Yusuke、Sakagami Hiroki、Rivera Rocabado David S.、Shimazaki Tomomi、Tachikawa Masanori、Ishimoto Takayoshi
  • Journal Title: The Journal of Physical Chemistry A Volume: 126 Issue: 1 Pages: 155-163
  • DOI: 10.1021/acs.jpca.1c08514
  • Peer Reviewed
• [Journal Article] Spontaneous radiative dissociation of the second bound state of positronium hydride (2022)
  • Author(s): Yamashita Takuma、Hiyama Emiko、Yoshida Daisuke、Tachikawa Masanori
  • Journal Title: Physical Review A Volume: 105 Issue: 1 Pages: 012814-012814
  • DOI: 10.1103/physreva.105.012814
  • Peer Reviewed
• [Journal Article] Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study (2022)
  • Author(s): Udagawa Taro、Kuwahata Kazuaki、Tachikawa Masanori
  • Journal Title: Computational and Theoretical Chemistry Volume: 1208 Pages: 113542-113542
  • DOI: 10.1016/j.comptc.2021.113542
  • Peer Reviewed
• [Journal Article] Atomic mass dependence of the nuclear quantum effect in NH4+(H2O) (2022)
  • Author(s): Kuwahata Kazuaki、Tachikawa Masanori
  • Journal Title: Chemical Physics Volume: 553 Pages: 111381-111381
  • DOI: 10.1016/j.chemphys.2021.111381
  • Peer Reviewed
• [Journal Article] Theoretical study of the H/D isotope effect of CH4/CD4 adsorption on a Rh(111) surface using a combined plane wave and localized basis sets method (2021)
  • Author(s): Sakagami Hiroki、Tachikawa Masanori、Ishimoto Takayoshi
  • Journal Title: RSC Advances Volume: 11 Issue: 17 Pages: 10253-10257
  • DOI: 10.1039/d0ra10796d
  • Peer Reviewed / Open Access
• [Journal Article] Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism (2021)
  • Author(s): Yodsin Nuttapon、Sakagami Hiroki、Udagawa Taro、Ishimoto Takayoshi、Jungsuttiwong Siriporn、Tachikawa Masanori
  • Journal Title: Molecular Catalysis Volume: 504 Pages: 111486-111486
  • DOI: 10.1016/j.mcat.2021.111486
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] H/D Isotope Effects in Keto-Enol Tautomerism of β-Dicarbonyl Compounds: Importance of Nuclear Quantum Effects of Hydrogen Nuclei (2021)
  • Author(s): Udagawa Taro、Murphy Rhys B.、Darwish Tamim A.、Tachikawa Masanori、Mori Seiji
  • Journal Title: Bulletin of the Chemical Society of Japan Volume: 94 Issue: 7 Pages: 1954-1962
  • DOI: 10.1246/bcsj.20210083
  • NAID: 130008076866
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide (2021)
  • Author(s): Furushima Miku、Yoshida Daisuke、Kita Yukiumi、Shimazaki Tomomi、Tachikawa Masanori
  • Journal Title: Physical Chemistry Chemical Physics Volume: 23 Issue: 38 Pages: 21512-21520
  • DOI: 10.1039/d1cp02808a
  • Peer Reviewed
• [Journal Article] A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory (2021)
  • Author(s): Shimazaki Tomomi、Tachikawa Masanori
  • Journal Title: Physical Chemistry Chemical Physics Volume: 23 Issue: 37 Pages: 21078-21086
  • DOI: 10.1039/d1cp02047a
  • Peer Reviewed
• [Journal Article] H/D isotope effect between adsorbed water (H2O, D2O, and HDO) and H2O- and D2O-ice Ih(0001) basal surfaces based on the combined plane wave and localized basis set method (2021)
  • Author(s): Ishimoto Takayoshi、Sakagami Hiroki、Kanematsu Yusuke、Tachikawa Masanori
  • Journal Title: Applied Surface Science Volume: 561 Pages: 150100-150100
  • DOI: 10.1016/j.apsusc.2021.150100
  • Peer Reviewed
• [Journal Article] Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters (2021)
  • Author(s): Tachikawa Masanori、Yoshida Daisuke
  • Journal Title: Few-Body Systems Volume: 62 Issue: 3 Pages: 48-53
  • DOI: 10.1007/s00601-021-01636-x
  • Peer Reviewed
• [Journal Article] Positron Binding and Annihilation Properties of Amino Acid Systems (2021)
  • Author(s): Ozaki Maya、Yoshida Daisuke、Kita Yukiumi、Shimazaki Tomomi、Tachikawa Masanori
  • Journal Title: ACS Omega Volume: 6 Issue: 44 Pages: 29449-29458
  • DOI: 10.1021/acsomega.1c03409
  • Peer Reviewed / Open Access
• [Journal Article] Path Integral Molecular Dynamics Study on NH4+(H2O) (2021)
  • Author(s): Kuwahata Kazuaki、Tachikawa Masanori
  • Journal Title: Few-Body Systems Volume: 62 Issue: 4 Pages: 96-102
  • DOI: 10.1007/s00601-021-01689-y
  • Peer Reviewed
• [Journal Article] Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene (2021)
  • Author(s): R. Iida, H. Suzuki, T. Takayanagi, M. Tachikawa
  • Journal Title: Phys. Rev. A Volume: 104 Issue: 6
  • DOI: 10.1103/physreva.104.062807
  • Peer Reviewed
• [Journal Article] Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules (2020)
  • Author(s): Ono Kuniaki、Oyamada Takayuki、Kita Yukiumi、Tachikawa Masanori
  • Journal Title: The European Physical Journal D Volume: 74 Issue: 5 Pages: 1-8
  • DOI: 10.1140/epjd/e2020-100538-3
  • Peer Reviewed
• [Journal Article] Geometrical H/D Isotope Effect of Blue-shifting Dihydrogen-bonded Clusters (2020)
  • Author(s): Ishida Yusuke、Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
  • Journal Title: Chemistry Letters Volume: 49 Issue: 6 Pages: 745-748
  • DOI: 10.1246/cl.200198
  • NAID: 130007852141
  • Peer Reviewed
• [Journal Article] Experimental and Computational Analyses of the Oxidation Mechanism of the Poly(arylsilane) Family as the Side Reaction during the Baking Process (2020)
  • Author(s): Kobayashi Osamu、Noda Kunihiro、Ikuma Naohiko、Shiota Dai、Ishimoto Takayoshi、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry C Volume: 124 Issue: 29 Pages: 16149-16158
  • DOI: 10.1021/acs.jpcc.0c02416
  • Peer Reviewed
• [Journal Article] Positron-electron correlation polarization potential model for positron binding in polyatomic molecules (2020)
  • Author(s): Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi, M. Tachikawa
  • Journal Title: J. Comp. Chem. Volume: 41 Issue: 17 Pages: 1576-1585
  • DOI: 10.1002/jcc.26200
  • Peer Reviewed
• [Journal Article] Determining if Reaction Selectivity Can Be Controlled by the H/D Isotope Effect in CH・・・O Interactions (2020)
  • Author(s): Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
  • Journal Title: Organic Letters Volume: 22 Issue: 24 Pages: 9439-9443
  • DOI: 10.1021/acs.orglett.0c03351
  • Peer Reviewed
• [Journal Article] Theoretical calculation of positron annihilation spectrum using positron‐electron correlation‐polarization potential (2020)
  • Author(s): Y. Sugiura, T. Takayanagi, M. Tachikawa
  • Journal Title: Int. J. Quantum Chem. Volume: 120 Issue: 22
  • DOI: 10.1002/qua.26376
  • Peer Reviewed
• [Journal Article] Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations (2020)
  • Author(s): H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa
  • Journal Title: Phys. Rev. A Volume: 102 Issue: 5
  • DOI: 10.1103/physreva.102.052830
  • Peer Reviewed / Open Access
• [Journal Article] First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion (2020)
  • Author(s): Ito Shumpei、Yoshida Daisuke、Kita Yukiumi、Tachikawa Masanori
  • Journal Title: The Journal of Chemical Physics Volume: 153 Issue: 22 Pages: 224305-224305
  • DOI: 10.1063/5.0022673
  • Peer Reviewed
• [Journal Article] Nuclear Quantum Effect on the Geometry of NH4+(H2O) (2020)
  • Author(s): Kuwahata Kazuaki、Tachikawa Masanori
  • Journal Title: Bulletin of the Chemical Society of Japan Volume: 93 Issue: 12 Pages: 1558-1563
  • DOI: 10.1246/bcsj.20200120
  • NAID: 130007955871
  • Peer Reviewed
• [Journal Article] Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes (2020)
  • Author(s): Kobayashi Osamu、Kato Tomoki、Mashiko Takako、Haketa Yohei、Maeda Hiromitsu、Tachikawa Masanori
  • Journal Title: RSC Advances Volume: 10 Issue: 20 Pages: 12013-12024
  • DOI: 10.1039/c9ra09285d
  • Peer Reviewed / Open Access
• [Journal Article] A computational examination of the electric-field-induced proton transfer along the interface hydrogen bond between proton donating and accepting self-assembled monolayers (2020)
  • Author(s): Kanematsu Yusuke、Kato Hiroyuki S.、Yoshimoto Shinya、Ueda Akira、Yamamoto Susumu、Mori Hatsumi、Yoshinobu Jun、Matsuda Iwao、Tachikawa Masanori
  • Journal Title: Chemical Physics Letters Volume: 741 Pages: 137091-137091
  • DOI: 10.1016/j.cplett.2020.137091
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations (2020)
  • Author(s): Daengngern Rathawat、Kobayashi Osamu、Kungwan Nawee、Ngaojampa Chanisorn、Tachikawa Masanori
  • Journal Title: International Journal of Quantum Chemistry Volume: 120 Issue: 10
  • DOI: 10.1002/qua.26179
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering (2019)
  • Author(s): Y. Sugiura, K. Suzuki, S. Koido, T. Takayanagi, Y. Kita, and M. Tachikawa
  • Journal Title: Comp. Theo. Chem. Volume: 1147 Pages: 1-7
  • DOI: 10.1016/j.comptc.2018.11.013
  • Peer Reviewed
• [Journal Article] Hydration effect on positron binding ability for proline: Positron attachment induces proton-transfer to form zwitterionic structure (2019)
  • Author(s): K. Suzuki, Y. Sugiura, T. Takayanagi, Y. Kita, and M. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: 123 Issue: 6 Pages: 1217-1224
  • DOI: 10.1021/acs.jpca.8b11653
  • Peer Reviewed
• [Journal Article] Theoretical Study on Hydrogen-Tritium Exchange Reactions between Several Organic and HTO Molecules: A Multicomponent QM Study (2019)
  • Author(s): Ishibashi Rina、Tachikawa Masanori、Udagawa Taro
  • Journal Title: Bulletin of the Chemical Society of Japan Volume: 92 Issue: 3 Pages: 592-599
  • DOI: 10.1246/bcsj.20180308
  • NAID: 130007611380
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules (2019)
  • Author(s): Mashiko Takako、Hiraoka Shuichi、Nagashima Umpei、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry B Volume: 123 Issue: 24 Pages: 5176-5180
  • DOI: 10.1021/acs.jpcb.9b02156
  • Peer Reviewed
• [Journal Article] Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential (2019)
  • Author(s): Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa
  • Journal Title: Eur. Phys. J. D Volume: 73 Issue: 8 Pages: 1621-10
  • DOI: 10.1140/epjd/e2019-100147-y
  • Peer Reviewed
• [Journal Article] Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer (2019)
  • Author(s): Io Aiko、Kawatsu Tsutomu、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry A Volume: 123 Issue: 37 Pages: 7950-7955
  • DOI: 10.1021/acs.jpca.9b04407
  • Peer Reviewed
• [Journal Article] Polarizability and isotope effects on dispersion interactions in water (2019)
  • Author(s): Zhan Yi-Yang、Jiang Qi-Chun、Ishii Kentaro、Koide Takuya、Kobayashi Osamu、Kojima Tatsuo、Takahashi Satoshi、Tachikawa Masanori、Uchiyama Susumu、Hiraoka Shuichi
  • Journal Title: Communications Chemistry Volume: 2 Issue: 1 Pages: 1-8
  • DOI: 10.1038/s42004-019-0242-0
  • Peer Reviewed
• [Journal Article] One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions (2019)
  • Author(s): Wakahara Takatsugu、Nagaoka Kahori、Nakagawa Akari、Hirata Chika、Matsushita Yoshitaka、Miyazawa Kun’ichi、Ito Osamu、Wada Yoshiki、Takagi Makito、Ishimoto Takayoshi、Tachikawa Masanori、Tsukagoshi Kazuhito
  • Journal Title: ACS Applied Materials & Interfaces Volume: 12 Issue: 2 Pages: 2878-2883
  • DOI: 10.1021/acsami.9b18784
  • Peer Reviewed
• [Journal Article] Multicomponent QM study on the reaction of HOSO + NO2 with H2O: Nuclear quantum effect on structure and reaction energy profile (2019)
  • Author(s): Hideya Sugimoto, Masanori Tachikawa, Taro Udagawa
  • Journal Title: International Journal of Quantum Chemistry Volume: 119(10) Issue: 10
  • DOI: 10.1002/qua.25895
  • Peer Reviewed
• [Journal Article] Quantum dynamics calculations for e + ?+?LiH?→?Li + ?+?[H ? ;? e + ] dissociative positron attachment using a pseudopotential model (2018)
  • Author(s): Suzuki Kento、Takayanagi Toshiyuki、Kita Yukiumi、Tachikawa Masanori、Oyamada Takayuki
  • Journal Title: Computational and Theoretical Chemistry Volume: 1123 Pages: 135-141
  • DOI: 10.1016/j.comptc.2017.11.023
  • Peer Reviewed
• [Journal Article] Quantum fluctuations of a fullerene cage modulate its internal magnetic environment (2018)
  • Author(s): Kawatsu Tsutomu、Tachikawa Masanori
  • Journal Title: Physical Chemistry Chemical Physics Volume: 20 Issue: 3 Pages: 1673-1684
  • DOI: 10.1039/c7cp06401b
  • Peer Reviewed
• [Journal Article] Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: a role of the second HTO (2018)
  • Author(s): Udagawa Taro、Tachikawa Masanori
  • Journal Title: RSC Advances Volume: 8 Issue: 7 Pages: 3878-3888
  • DOI: 10.1039/c7ra13110k
  • Peer Reviewed / Open Access
• [Journal Article] Strong Hydrogen Bonds at the Interface between Proton-Donating and -Accepting Self-Assembled Monolayers on Au(111) (2018)
  • Author(s): Kato Hiroyuki S.、Yoshimoto Shinya、Ueda Akira、Yamamoto Susumu、Kanematsu Yusuke、Tachikawa Masanori、Mori Hatsumi、Yoshinobu Jun、Matsuda Iwao
  • Journal Title: Langmuir Volume: 34 Issue: 5 Pages: 2189-2197
  • DOI: 10.1021/acs.langmuir.7b03451
  • Peer Reviewed
• [Journal Article] Hyperthermostable cube-shaped assembly in water (2018)
  • Author(s): Zhan Yi-Yang、Ogata Kazuho、Kojima Tatsuo、Koide Takuya、Ishii Kentaro、Mashiko Takako、Tachikawa Masanori、Uchiyama Susumu、Hiraoka Shuichi
  • Journal Title: Communications Chemistry Volume: 1 Issue: 1 Pages: 14-14
  • DOI: 10.1038/s42004-018-0014-2
  • Peer Reviewed / Open Access
• [Journal Article] Semi-quantitative evaluation of molecular meshing via surface analysis with varying probe radii (2018)
  • Author(s): Tanaka Naru、Zhan Yi-Yang、Ozawa Yuka、Kojima Tatsuo、Koide Takuya、Mashiko Takako、Nagashima Umpei、Tachikawa Masanori、Hiraoka Shuichi
  • Journal Title: Chemical Communications Volume: 54 Issue: 27 Pages: 3335-3338
  • DOI: 10.1039/c8cc00695d
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study (2018)
  • Author(s): Harada Ryuhei、Mashiko Takako、Tachikawa Masanori、Hiraoka Shuichi、Shigeta Yasuteru
  • Journal Title: Physical Chemistry Chemical Physics Volume: 20 Issue: 14 Pages: 9115-9122
  • DOI: 10.1039/c8cp00284c
  • Peer Reviewed
• [Journal Article] Nuclear quantum effect and H/D isotope effect on Cl・ + (H2O)n → HCl + OH・(H2O)n?1 (n = 1?3) reactions (2018)
  • Author(s): Sugiura Keita、Tachikawa Masanori、Udagawa Taro
  • Journal Title: RSC Advances Volume: 8 Issue: 31 Pages: 17191-17201
  • DOI: 10.1039/c8ra02679c
  • Peer Reviewed
• [Journal Article] Importance of Molecular Meshing for the Stabilization of Solvophobic Assemblies (2018)
  • Author(s): Zhan Yi-Yang、Tanaka Naru、Ozawa Yuka、Kojima Tatsuo、Mashiko Takako、Nagashima Umpei、Tachikawa Masanori、Hiraoka Shuichi
  • Journal Title: The Journal of Organic Chemistry Volume: - Issue: 9 Pages: 5132-5137
  • DOI: 10.1021/acs.joc.8b00495
  • Peer Reviewed
• [Journal Article] A Balance Between van der Waals and Cation-π Interactions That Stabilizes Hydrophobic Assemblies (2018)
  • Author(s): Zhan Yi-Yan、Kojima Tatsuo、Koide Takuya、Tachikawa Masanori、Hiraoka Shuichi
  • Journal Title: Chemistry - A European Journal Volume: - Issue: 36 Pages: 9130-9135
  • DOI: 10.1002/chem.201801376
  • Peer Reviewed
• [Journal Article] Reduction of OH vibrational frequencies in amino acids by positron attachment (2018)
  • Author(s): Y. Sugiura, K. Suzuki, T. Takayanagi, M. Tachikawa, and Y. Kita
  • Journal Title: J. Comp. Chem. Volume: 39 Issue: 25 Pages: 2060-2066
  • DOI: 10.1002/jcc.25387
  • Peer Reviewed
• [Journal Article] A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters (2018)
  • Author(s): Kawashima Yukio、Sawada Keisuke、Nakajima Takahito、Tachikawa Masanori
  • Journal Title: Journal of Computational Chemistry Volume: 40 Issue: 1 Pages: 172-180
  • DOI: 10.1002/jcc.25562
  • Peer Reviewed
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2021)
  • Author(s): Masanori Tachikawa
  • Organizer: The 8th Asia-Pacific Conference on Few-Body Problems in Physics (APFB2020)
  • Int'l Joint Research / Invited
• [Presentation] エキゾチック分子の量子化学 (2021)
  • Author(s): 立川仁典
  • Organizer: IQCE量子化学探索講演会2021「量子化学で探る化学の最先端」
  • Invited
• [Presentation] 水素の量子ゆらぎを考慮した第一原理分子理論の構築と重水素化学への展開 (2021)
  • Author(s): 立川仁典
  • Organizer: 計算で物事を理解する予測する～産業界の実問題に立ち向かうサイエンス～
  • Invited
• [Presentation] Multi-component density functional theory study of H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2 (2021)
  • Author(s): Masanori Tachikawa
  • Organizer: MRM2021 Materials Research Meeting
  • Int'l Joint Research
• [Presentation] Quantum Monte Carlo calculation on the effect of molecular vibrations for the positron-binding to polyatomic molecules (2021)
  • Author(s): Masanori Tachikawa
  • Organizer: PACIFICHEM 2021
  • Int'l Joint Research / Invited
• [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: THAILAND-JAPAN Symposium in Chemistry
  • Int'l Joint Research / Invited
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: The 23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation for accurate calculation of hyperfine coupling constants of hydrogenated and muoniated molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: Isotopes 2019
  • Int'l Joint Research / Invited
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: 15th International Workshop on Slow Positron Beam Techniques & Applications (SLOPOS-15)
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation for accurate calculation of hyperfine coupling constants of muoniated molecules (2019)
  • Author(s): Masanori Tachikawa
  • Organizer: Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
  • Int'l Joint Research / Invited
• [Presentation] Molecular dyamics study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2018)
  • Author(s): Masanori Tachikawa
  • Organizer: NanoBio&Med2018
  • Int'l Joint Research
• [Presentation] "Path integral simulation for accurate HFCC values on muoniated acetone radical", (2018)
  • Author(s): Masanori Tachikawa
  • Organizer: 7th French-Japanese Workshop on Computational Methods in Chemistry
  • Int'l Joint Research / Invited
• [Presentation] "Path Integral Simulation for Hydrogen bonded systems: Protonic quantum nature and its isotope effect" (2018)
  • Author(s): Masanori Tachikawa
  • Organizer: Asian Workshop of Experiment and Theory in Quantum Beam Molecular Sciences
  • Int'l Joint Research / Invited
• [Presentation] "Path integral simulation on muoniated acetone radical" (2018)
  • Author(s): Masanori Tachikawa
  • Organizer: 3rd International Symposium of Quantum Beam Science
  • Int'l Joint Research / Invited
• [Presentation] "Path integral simulation on muoniated acetone radical" (2018)
  • Author(s): Masanori Tachikawa
  • Organizer: 7th JCS symposium
  • Int'l Joint Research
• [Remarks] 横浜市立大学量子物理化学研究室（立川・島崎・北グループ）
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/index.html
• [Remarks] 横浜市立大学量子物理化学研究室（立川・石元・北グループ）
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/index.html
• [Remarks] 横浜市立大学量子物理化学研究室
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/
• [Funded Workshop] 6th Japan-Thai Workshop on Theoretical and Computational Chemistry・横浜（オンライン開催） (2021)