• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

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

Research Project

Project/Area Number 18H01945
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionYokohama City University

Principal Investigator

立川 仁典  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 2020)
Budget Amount *help
¥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 Annual Research Achievements

本研究課題の目的は、より実構造に近い理論計算を実現するために、申請者が開発してきた量子多成分系分子理論手法を高精度化し、かつ周囲環境を適切に取込む、(1)多階層量子多成分系理論の高度化・システム構築を行うことにある。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ニクスにおいて、可能な限り実構造に近い(2)量子水素系、陽電子・ミューオン系の高精度・大規模計算を実現する。
(1)多階層量子多成分系理論の高度化・システム構築: 多階層量子多成分系理論手法のために、局在基底、平面波基底、分子力場を多階層的に取込む手法の開発、および高並列化効率を見据えて階層的並列化へのプログラム実装を行った。また多階層量子多成分系理論手法において微分計算のための新たなプログラムも実装し、現在ヘシアン計算のプログラムを実装している。
(2)量子水素系、陽電子・ミューオン系の高精度・大規模計算: 応用計算として、量子水素系、陽電子化合物、およびミューオニウム化合物の高精度計算を実施した。量子水素系としては、低障壁水素結合(LBHB)を有するperiplasmic phosphate binding protein (PPBP) のモデル分子(酢酸)に対してリン酸とヒ酸がそれぞれ水素結合を形成するようなクラスターに対して、核の量子効果を含めた高精度・大規模計算を実現した。リン酸の水素結合における原子の方がヒ酸の場合よりも分極が大きくなっているため、この分極の効果により、リン酸でプロトン移動が頻繁に起きるといったLBHB特有の性質を示すことがわかった。陽電子化合物においては、海外研究協力者のSurko (米)らが実測した、炭化水素分子やアミノ酸への陽電子吸着能をターゲットとした。また「陽電子結合」の描像を持つような化合物の計算も実施した。さらにはミューオン化合物の計算も実施し、超微細結合定数に着目した解析を実施している。

Research Progress Status

令和2年度が最終年度であるため、記入しない。

Strategy for Future Research Activity

令和2年度が最終年度であるため、記入しない。

Report

(3 results)
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report

Research Products

(70 results)

All 2022 2021 2020 2019 2018 Other

All Int'l Joint Research (3 results) Journal Article (48 results) (of which Int'l Joint Research: 5 results,  Peer Reviewed: 48 results,  Open Access: 6 results) Presentation (15 results) (of which Int'l Joint Research: 13 results,  Invited: 12 results) Remarks (3 results) Funded Workshop (1 results)

  • [Int'l Joint Research] チェンマイ大学/ウボンラチャタニ大学(タイ)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] チェンマイ大学/ウボンラチャタニ大学(タイ)

    • Related Report
      2019 Annual Research Report
  • [Int'l Joint Research] チェンマイ大学(タイ)

    • Related Report
      2018 Annual Research Report
  • [Journal Article] Development of anharmonic vibrational structure theory using backflow transformation2022

    • 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

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model2022

    • 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 Pages: 155-163

    • DOI

      10.1021/acs.jpca.1c08514

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spontaneous radiative dissociation of the second bound state of positronium hydride2022

    • Author(s)
      Yamashita Takuma、Hiyama Emiko、Yoshida Daisuke、Tachikawa Masanori
    • Journal Title

      Physical Review A

      Volume: 105 Pages: 012814-012814

    • DOI

      10.1103/physreva.105.012814

    • Related Report
      2020 Annual Research Report
    • 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 study2022

    • 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

    • Related Report
      2020 Annual Research Report
    • 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

    • Related Report
      2020 Annual Research Report
    • 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 method2021

    • Author(s)
      Sakagami Hiroki、Tachikawa Masanori、Ishimoto Takayoshi
    • Journal Title

      RSC Advances

      Volume: 11 Pages: 10253-10257

    • DOI

      10.1039/d0ra10796d

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism2021

    • 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

    • Related Report
      2020 Annual Research Report
    • 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

      Bull. Chem. Soc. Jpn.

      Volume: 94 Issue: 7 Pages: 1954-1962

    • DOI

      10.1246/bcsj.20210083

    • NAID

      130008076866

    • ISSN
      0009-2673, 1348-0634
    • Related Report
      2020 Annual Research Report
    • 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 disulfide2021

    • Author(s)
      Furushima Miku、Yoshida Daisuke、Kita Yukiumi、Shimazaki Tomomi、Tachikawa Masanori
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 23 Pages: 21512-21512

    • DOI

      10.1039/d1cp02808a

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory2021

    • Author(s)
      Shimazaki Tomomi、Tachikawa Masanori
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 23 Pages: 21078-21086

    • DOI

      10.1039/d1cp02047a

    • Related Report
      2020 Annual Research Report
    • 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 method2021

    • 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

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters2021

    • Author(s)
      Tachikawa Masanori、Yoshida Daisuke
    • Journal Title

      Few-Body Systems

      Volume: 62 Pages: 48-53

    • DOI

      10.1007/s00601-021-01636-x

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Positron Binding and Annihilation Properties of Amino Acid Systems2021

    • Author(s)
      Ozaki Maya、Yoshida Daisuke、Kita Yukiumi、Shimazaki Tomomi、Tachikawa Masanori
    • Journal Title

      ACS Omega

      Volume: 6 Pages: 29449-29458

    • DOI

      10.1021/acsomega.1c03409

    • Related Report
      2020 Annual Research Report
    • 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 Pages: 96-102

    • DOI

      10.1007/s00601-021-01689-y

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene2021

    • Author(s)
      R. Iida, H. Suzuki, T. Takayanagi, M. Tachikawa
    • Journal Title

      Physical Review A

      Volume: 104

    • DOI

      10.1103/physreva.104.062807

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules2020

    • Author(s)
      Ono Kuniaki、Oyamada Takayuki、Kita Yukiumi、Tachikawa Masanori
    • Journal Title

      The European Physical Journal D

      Volume: 74 Pages: 1-8

    • DOI

      10.1140/epjd/e2020-100538-3

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Geometrical H/D Isotope Effect of Blue-shifting Dihydrogen-bonded Clusters2020

    • Author(s)
      Ishida Yusuke、Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      Chem. Lett.

      Volume: 49 Issue: 6 Pages: 745-748

    • DOI

      10.1246/cl.200198

    • NAID

      130007852141

    • ISSN
      0366-7022, 1348-0715
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Experimental and Computational Analyses of the Oxidation Mechanism of the Poly(arylsilane) Family as the Side Reaction during the Baking Process2020

    • Author(s)
      Kobayashi Osamu、Noda Kunihiro、Ikuma Naohiko、Shiota Dai、Ishimoto Takayoshi、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry C

      Volume: 124 Pages: 16149-16158

    • DOI

      10.1021/acs.jpcc.0c02416

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Positron-electron correlation polarization potential model for positron binding in polyatomic molecules2020

    • Author(s)
      Y. Sugiura, H. Suzuki, T. Otomo, T. Miyazaki, T. Takayanagi, M. Tachikawa
    • Journal Title

      Journal of Computational Chemistry

      Volume: 41 Pages: 1576-1585

    • DOI

      10.1002/jcc.26200

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Determining if Reaction Selectivity Can Be Controlled by the H/D Isotope Effect in CH・・・O Interactions2020

    • Author(s)
      Funahashi Haruki、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      Organic Letters

      Volume: 22 Pages: 9439-9443

    • DOI

      10.1021/acs.orglett.0c03351

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical calculation of positron annihilation spectrum using positron‐electron correlation‐polarization potential2020

    • Author(s)
      Y. Sugiura, T. Takayanagi, M. Tachikawa
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 120

    • DOI

      10.1002/qua.26376

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations2020

    • Author(s)
      H. Suzuki, T. Otomo, R. Iida, Y. Sugiura, T. Takayanagi, M. Tachikawa
    • Journal Title

      Physical Review A

      Volume: 102

    • DOI

      10.1103/physreva.102.052830

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-principles quantum Monte Carlo studies for prediction of double minima for positronic hydrogen molecular dianion2020

    • Author(s)
      Ito Shumpei、Yoshida Daisuke、Kita Yukiumi、Tachikawa Masanori
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Pages: 224305-224305

    • DOI

      10.1063/5.0022673

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nuclear Quantum Effect on the Geometry of NH<sub>4</sub><sup>+</sup>(H<sub>2</sub>O)2020

    • Author(s)
      Kuwahata Kazuaki、Tachikawa Masanori
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 93 Issue: 12 Pages: 1558-1563

    • DOI

      10.1246/bcsj.20200120

    • NAID

      130007955871

    • ISSN
      0009-2673, 1348-0634
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions2020

    • 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 Appl. Mater. Interfaces

      Volume: 12 Pages: 2878-2883

    • DOI

      10.1021/acsami.9b18784

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF2 complexes2020

    • Author(s)
      Kobayashi Osamu、Kato Tomoki、Mashiko Takako、Haketa Yohei、Maeda Hiromitsu、Tachikawa Masanori
    • Journal Title

      RSC Adv.

      Volume: 10 Pages: 12013-12024

    • DOI

      10.1039/c9ra09285d

    • Related Report
      2019 Annual Research Report
    • 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 monolayers2020

    • Author(s)
      Kanematsu Yusuke、Kato Hiroyuki S.、Yoshimoto Shinya、Ueda Akira、Yamamoto Susumu、Mori Hatsumi、Yoshinobu Jun、Matsuda Iwao、Tachikawa Masanori
    • Journal Title

      ChemCatChem

      Volume: 741 Pages: 137091-137091

    • DOI

      10.1016/j.cplett.2020.137091

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Nuclear quantum and H/D isotope effects on three‐centered bonding diborane: Path integral molecular dynamics simulations2020

    • Author(s)
      Daengngern Rathawat、Kobayashi Osamu、Kungwan Nawee、Ngaojampa Chanisorn、Tachikawa Masanori
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 120

    • DOI

      10.1002/qua.26179

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering2019

    • Author(s)
      Y. Sugiura, K. Suzuki, S. Koido, T. Takayanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1147 Pages: 1-7

    • DOI

      10.1016/j.comptc.2018.11.013

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydration effect on positron binding ability for proline: Positron attachment induces proton-transfer to form zwitterionic structure2019

    • Author(s)
      K. Suzuki, Y. Sugiura, T. Takayanagi, Y. Kita, and M. Tachikawa
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Pages: 1217-1224

    • DOI

      10.1021/acs.jpca.8b11653

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Hydrogen-Tritium Exchange Reactions between Several Organic and HTO Molecules: A Multicomponent QM Study2019

    • Author(s)
      Ishibashi Rina、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 92 Issue: 3 Pages: 592-599

    • DOI

      10.1246/bcsj.20180308

    • NAID

      130007611380

    • ISSN
      0009-2673, 1348-0634
    • Related Report
      2019 Annual Research Report 2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules2019

    • Author(s)
      Mashiko Takako、Hiraoka Shuichi、Nagashima Umpei、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 123 Pages: 5176-5180

    • DOI

      10.1021/acs.jpcb.9b02156

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential2019

    • Author(s)
      Y. Sugiura, T. Takayanagi, Y. Kita, M. Tachikawa
    • Journal Title

      The European Physical Journal D

      Volume: 73 Pages: 1621-10

    • DOI

      10.1140/epjd/e2019-100147-y

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer2019

    • Author(s)
      Io Aiko、Kawatsu Tsutomu、Tachikawa Masanori
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 123 Pages: 7950-7955

    • DOI

      10.1021/acs.jpca.9b04407

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Polarizability and isotope effects on dispersion interactions in water2019

    • 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 Pages: 1-6

    • DOI

      10.1038/s42004-019-0242-0

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multicomponent QM study on the reaction of HOSO + NO2 with H2O: Nuclear quantum effect on structure and reaction energy profile2019

    • Author(s)
      Hideya Sugimoto, Masanori Tachikawa, Taro Udagawa
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: 119(10)

    • DOI

      10.1002/qua.25895

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum dynamics calculations for e + ?+?LiH?→?Li + ?+?[H ? ;? e + ] dissociative positron attachment using a pseudopotential model2018

    • Author(s)
      Suzuki Kento、Takayanagi Toshiyuki、Kita Yukiumi、Tachikawa Masanori、Oyamada Takayuki
    • Journal Title

      Comp. Theo. Chem.

      Volume: 1123 Pages: 135-141

    • DOI

      10.1016/j.comptc.2017.11.023

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum fluctuations of a fullerene cage modulate its internal magnetic environment2018

    • Author(s)
      Kawatsu Tsutomu、Tachikawa Masanori
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 20 Pages: 1673-1684

    • DOI

      10.1039/c7cp06401b

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: a role of the second HTO2018

    • Author(s)
      Udagawa Taro、Tachikawa Masanori
    • Journal Title

      RSC Advances

      Volume: 8 Pages: 3878-3888

    • DOI

      10.1039/c7ra13110k

    • Related Report
      2018 Annual Research Report
    • 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 Pages: 2189-2197

    • DOI

      10.1021/acs.langmuir.7b03451

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hyperthermostable cube-shaped assembly in water2018

    • 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 Pages: 14-14

    • DOI

      10.1038/s42004-018-0014-2

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Semi-quantitative evaluation of molecular meshing via surface analysis with varying probe radii2018

    • Author(s)
      Tanaka Naru、Zhan Yi-Yang、Ozawa Yuka、Kojima Tatsuo、Koide Takuya、Mashiko Takako、Nagashima Umpei、Tachikawa Masanori、Hiraoka Shuichi
    • Journal Title

      Chem.Commun.

      Volume: 54 Pages: 3335-3338

    • DOI

      10.1039/c8cc00695d

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study2018

    • Author(s)
      Harada Ryuhei、Mashiko Takako、Tachikawa Masanori、Hiraoka Shuichi、Shigeta Yasuteru
    • Journal Title

      Phys.Chem.Chem.Psys.

      Volume: 20 Pages: 9115-9122

    • DOI

      10.1039/c8cp00284c

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nuclear quantum effect and H/D isotope effect on Cl・ + (H2O)n → HCl + OH・(H2O)n?1 (n = 1?3) reactions2018

    • Author(s)
      Sugiura Keita、Tachikawa Masanori、Udagawa Taro
    • Journal Title

      RSC Advances

      Volume: 8 Pages: 17191-17201

    • DOI

      10.1039/c8ra02679c

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Importance of Molecular Meshing for the Stabilization of Solvophobic Assemblies2018

    • 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: - Pages: 5132-5137

    • DOI

      10.1021/acs.joc.8b00495

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] A Balance Between van der Waals and Cation-π Interactions That Stabilizes Hydrophobic Assemblies2018

    • Author(s)
      Zhan Yi-Yan、Kojima Tatsuo、Koide Takuya、Tachikawa Masanori、Hiraoka Shuichi
    • Journal Title

      Chemistry - A European Journal

      Volume: - Pages: 9130-9135

    • DOI

      10.1002/chem.201801376

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Reduction of OH vibrational frequencies in amino acids by positron attachment2018

    • Author(s)
      Y. Sugiura, K. Suzuki, T. Takayanagi, M. Tachikawa, and Y. Kita
    • Journal Title

      Journal of Computational Chemistry

      Volume: 39 Pages: 2060-2066

    • DOI

      10.1002/jcc.25387

    • Related Report
      2018 Annual Research Report
    • 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 clusters2018

    • Author(s)
      Kawashima Yukio、Sawada Keisuke、Nakajima Takahito、Tachikawa Masanori
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Pages: 172-180

    • DOI

      10.1002/jcc.25562

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules2021

    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 8th Asia-Pacific Conference on Few-Body Problems in Physics (APFB2020)
    • Related Report
      2020 Annual Research Report
    • 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」
    • Related Report
      2020 Annual Research Report
    • 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~
    • Related Report
      2020 Annual Research Report
    • 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)22021

    • Author(s)
      Masanori Tachikawa
    • Organizer
      MRM2021 Materials Research Meeting
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantum Monte Carlo calculation on the effect of molecular vibrations for the positron-binding to polyatomic molecules2021

    • Author(s)
      Masanori Tachikawa
    • Organizer
      PACIFICHEM 2021
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules2019

    • Author(s)
      Masanori Tachikawa
    • Organizer
      THAILAND-JAPAN Symposium in Chemistry
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules2019

    • Author(s)
      Masanori Tachikawa
    • Organizer
      The 23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Path integral simulation for accurate calculation of hyperfine coupling constants of hydrogenated and muoniated molecules2019

    • Author(s)
      Masanori Tachikawa
    • Organizer
      Isotopes 2019
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules2019

    • Author(s)
      Masanori Tachikawa
    • Organizer
      15th International Workshop on Slow Positron Beam Techniques & Applications (SLOPOS-15)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Path integral simulation for accurate calculation of hyperfine coupling constants of muoniated molecules2019

    • Author(s)
      Masanori Tachikawa
    • Organizer
      Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Molecular dyamics study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules2018

    • Author(s)
      Masanori Tachikawa
    • Organizer
      NanoBio&Med2018
    • Related Report
      2018 Annual Research Report
    • 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
    • Related Report
      2018 Annual Research Report
    • 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
    • Related Report
      2018 Annual Research Report
    • 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
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] "Path integral simulation on muoniated acetone radical"2018

    • Author(s)
      Masanori Tachikawa
    • Organizer
      7th JCS symposium
    • Related Report
      2018 Annual Research Report
    • 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

    • Related Report
      2020 Annual Research Report
  • [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

    • Related Report
      2019 Annual Research Report
  • [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/

    • Related Report
      2018 Annual Research Report
  • [Funded Workshop] 6th Japan-Thai Workshop on Theoretical and Computational Chemistry・横浜(オンライン開催)2021

    • Related Report
      2020 Annual Research Report

URL: 

Published: 2018-04-23   Modified: 2022-12-28  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi