Qquantum transition state and quantum reaction path, and these application to chemical reactions

• Project/Area Number: 15KT0067
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Multi-year Fund
• Section: 特設分野
• Research Field: Transition State Control
• Research Institution: Yokohama City University
• Principal Investigator: Tachikawa Masanori 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 教授 (00267410)
• Co-Investigator(Kenkyū-buntansha): 石元 孝佳 横浜市立大学, 国際総合科学部(八景キャンパス), 准教授 (50543435) ; 宇田川 太郎 岐阜大学, 工学部, 助教 (70509356)
• Project Period (FY): 2015-07-10 – 2019-03-31
• Project Status: Completed (Fiscal Year 2018)
• Budget Amount: ¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000); Fiscal Year 2017: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2016: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000); Fiscal Year 2015: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
• Keywords: 量子論的遷移状態 / 量子論的反応経路 / 量子シミュレーション / 量子多成分系分子理論 / 経路積分

Outline of Final Research Achievements

We have developed quantum transition state and quantum reaction path by using quantum multi-component molecular theories, such as multi-component molecular orbital, density functional theory, quantum Monte Carlo, and ab initio path integral methods. Especially, we have applied the string method and nudged elastic band method to our quantum multi-component molecular theories. We have calculated some intramolecular hydrogen transfer and hydrogen abstraction reactions by using our methods.

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、新しい手法を開発し、核の量子効果も含めた反応解析やその途中状態の解析を可能とした。

Research Products

• [Int'l Joint Research] チェンマイ大学(タイ)
• [Int'l Joint Research] Chiang Mai University(Thailand)
• [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] 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] 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
• [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 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] 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] 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] 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] 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] 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] 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] 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] 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] 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] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2017)
  • Author(s): T. Mashiko, S. Hiraoka, U, Nagashima, and M. Tachikawa,
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 19 Issue: 2 Pages: 191627-1631
  • DOI: 10.1039/c6cp07754d
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions (2017)
  • Author(s): Taro Udagawa, Keita Sugiura, Kimichi Suzuki, Masanori Tachikawa
  • Journal Title: RSC Advances Volume: 7 Issue: 15 Pages: 9328-9337
  • DOI: 10.1039/c6ra28271g
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Asymmetric hydrogen bonding in formic acid?nitric acid dimer observed by quantum molecular dynamics simulations (2017)
  • Author(s): Ngaojampa Chanisorn、Kawatsu Tsutomu、Oba Yuki、Kungwan Nawee、Tachikawa Masanori
  • Journal Title: Theoretical Chemistry Accounts Volume: 136 Issue: 3
  • DOI: 10.1007/s00214-017-2057-3
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H3(Cat-EDT-ST)2 (2017)
  • Author(s): K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, M. Tachikawa
  • Journal Title: Chem. Phys. Lett. Volume: 674 Pages: 168-172
  • DOI: 10.1016/j.cplett.2017.02.073
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule (2017)
  • Author(s): Toshiyuki Takayanagi, Kento Suzuki, Takahiko Yoshida, Yukiumi Kita, Masanori Tachikawa
  • Journal Title: Chem. Phys. Lett. Volume: 675 Pages: 118-123
  • DOI: 10.1016/j.cplett.2017.03.025
  • Peer Reviewed
• [Journal Article] Solvent Dependence of Double Proton Transfer in the Formic Acid?Formamidine Complex: Path Integral Molecular Dynamics Investigation (2017)
  • Author(s): Kungwan Nawee、Ngaojampa Chanisorn、Ogata Yudai、Kawatsu Tsutomu、Oba Yuki、Kawashima Yukio、Tachikawa Masanori
  • Journal Title: The Journal of Physical Chemistry A Volume: 121 Issue: 39 Pages: 7324-7334
  • DOI: 10.1021/acs.jpca.7b07010
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] The Effect of Solvent and Coordination Environment of Metal Source on the Self-Assembly Pathway of a Pd(II)-Mediated Coordination Capsule (2017)
  • Author(s): Kai Shumpei、Sakuma Yui、Mashiko Takako、Kojima Tatsuo、Tachikawa Masanori、Hiraoka Shuichi
  • Journal Title: Inorganic Chemistry Volume: 56 Issue: 20 Pages: 12652-12663
  • DOI: 10.1021/acs.inorgchem.7b02152
  • Peer Reviewed
• [Journal Article] Quantitative Analysis of Self-Assembly Process of a Pd2L4 Cage Consisting of Rigid Ditopic Ligands (2017)
  • Author(s): Kai Shumpei、Mart?-Centelles Vicente、Sakuma Yui、Mashiko Takako、Kojima Tatsuo、Nagashima Umpei、Tachikawa Masanori、Lusby Paul J.、Hiraoka Shuichi
  • Journal Title: Chemistry - A European Journal Volume: 24 Issue: 3 Pages: 663-671
  • DOI: 10.1002/chem.201704285
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule (2017)
  • Author(s): T. Takayanagi, K. Suzuki, T. Yoshida, Y. Kita, and M. Tachikawa,
  • Journal Title: Chem. Phys. Lett. Volume: 印刷中
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H3(Cat EDT-ST)2 (2017)
  • Author(s): K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, and M. Tachikawa,
  • Journal Title: Chem. Phys. Lett. Volume: 印刷中
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Asymmetric hydrogen bonding in formic acid-nitric acid dimer observed by quantum molecular dynamics simulations (2017)
  • Author(s): Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 印刷中
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions (2017)
  • Author(s): T. Udagawa, K. Sugiura, K. Suzuki, and M. Tachikawa,
  • Journal Title: RSC Advances Volume: 7 Pages: 9328-9337
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules (2017)
  • Author(s): Y. Kita and M. Tachikawa,
  • Journal Title: AIP Conf. Proc. Volume: 印刷中
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n-1OH (n = 1-3) reactions (2016)
  • Author(s): T. Udagawa and M. Tachikawa,
  • Journal Title: J. Chem. Phys. Volume: 145 Issue: 16 Pages: 164310-164310
  • DOI: 10.1063/1.4966162
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Theoretical study of H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2 (2016)
  • Author(s): K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, M. Tachikawa
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 18 Issue: 43 Pages: 29673-29680
  • DOI: 10.1039/c6cp05414e
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] QM/MM Study on Sialyltransferase Reaction Mechanism (2016)
  • Author(s): Y. Hamada, Y. Kanematsu, and M. Tachikawa,
  • Journal Title: Biochemistry Volume: 55 Issue: 40 Pages: 5764-5771
  • DOI: 10.1021/acs.biochem.6b00267
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals (2016)
  • Author(s): Y. Oba, T. Kawatsu, and M. Tachikawa,
  • Journal Title: J. Chem. Phys. Volume: 145 Issue: 6
  • DOI: 10.1063/1.4960077
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Positron Binding Properties of Glycine and Its Aqueous Complexes (2016)
  • Author(s): M. Nummela, H. Raebiger, D. Yoshida, and M. Tachikawa,
  • Journal Title: J. Phys. Chem. A Volume: 120 Issue: 23 Pages: 4037-4042
  • DOI: 10.1021/acs.jpca.6b01780
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Inverse Ubbelohde Effect in the Short Hydrogen Bond of Photosystem II: Relation between H/D Isotope Effect and Symmetry in Potential Energy Profile (2016)
  • Author(s): Y. Kanematsu, Y. Takano, and M. Tachikawa,
  • Journal Title: J. Comput. Chem. Volume: 37 Issue: 23 Pages: 2140-2145
  • DOI: 10.1002/jcc.24438
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule (2016)
  • Author(s): Y. Takeda, Y. Kita, and M. Tachikawa,
  • Journal Title: Eur. Phys. J. D Volume: 70 Issue: 6
  • DOI: 10.1140/epjd/e2016-70140-7
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Thermal Dependence on Structures of Muoniated and Hydrogenated Acetone Radicals (2016)
  • Author(s): Y. Oba, T. Kawatsu, and M. Tachikawa,
  • Journal Title: AIP Conf. Proc. Volume: 179 Pages: 020022-020022
  • DOI: 10.1063/1.4968648
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems (2016)
  • Author(s): M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. Udagawa,
  • Journal Title: Int. J. Quant. Chem. Volume: 116 Issue: 12 Pages: 961-967
  • DOI: 10.1002/qua.25117
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems (2016)
  • Author(s): M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. Udagawa
  • Journal Title: Int. J. Quant. Chem. Volume: in press
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein (2015)
  • Author(s): Yusuke Kanematsu, Hironari Kamikubo, Mikio Kataoka, Masanori Tachikawa
  • Journal Title: Computational and Structural Biotechnology Journal Volume: 14 Pages: 16-19
  • DOI: 10.1016/j.csbj.2015.10.003
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Isotope effect on the circular dichroism spectrum of methylα-D-glucopyranoside in aqueous solution (2015)
  • Author(s): Y. Kanematsu, Y. Kamiya, K. Matsuo, K. Gekko, K. Kato, and M. Tachikawa
  • Journal Title: Scientific Report Volume: 5 Issue: 1 Pages: 17900-17900
  • DOI: 10.1038/srep17900
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Theoretical vibrational spectra of OH-(H2O)2: Effect of quantum distribution and vibrational coupling (2015)
  • Author(s): Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa
  • Journal Title: Phys. Chem. Chem. Phys. Volume: 17 Issue: 38 Pages: 25505-25515
  • DOI: 10.1039/c5cp03632a
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Multicomponent molecular orbital-climbing image-nudged elastic band method to analyze chemical reactions including nuclear quantum effect: Application to hydrogen transfer reaction (2015)
  • Author(s): T. Udagawa, K. Suzuki, and M. Tachikawa
  • Journal Title: Chem Phys Chem Volume: 16 Issue: 15 Pages: 3156-3160
  • DOI: 10.1002/cphc.201500498
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Effects of monohydration on an adenine-thymine base pair (2015)
  • Author(s): S. Watanabe, Y. Ogata, T. Kawatsu, Y. Kawashima, and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: 134 Issue: 7 Pages: 84-84
  • DOI: 10.1007/s00214-015-1686-7
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] H/D isotope effect on charge-inverted hydrogen-bonded systems: Systematic classification of three different types in H3XH...YH3 (X = C, Si, or Ge, and Y = B, Al, or Ga) with multicomponent calculation (2015)
  • Author(s): T. Udagawa and M. Tachikawa
  • Journal Title: J. Comput. Chem. Volume: 36 Issue: 22 Pages: 1647-1654
  • DOI: 10.1002/jcc.23978
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift (2015)
  • Author(s): Y. Kanematsu and M. Tachikawa
  • Journal Title: J. Phys. Chem. A Volume: なし Issue: 20 Pages: 4933-4938
  • DOI: 10.1021/jp512877a
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Why does deuterium substitution lead to the contraction of X...Pi distance? Origin of the reverse Ubbelohde effect in XH...Pi interaction (2015)
  • Author(s): T. Udagawa and M. Tachikawa
  • Journal Title: Theor. Chem. Acc. Volume: なし Issue: 3
  • DOI: 10.1007/s00214-015-1633-7
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations (2015)
  • Author(s): K. Egashira, Y. Yamada, Y. Kita, and M. Tachikawa,
  • Journal Title: J. Chem. Phys. Volume: 142 Issue: 5
  • DOI: 10.1063/1.4907197
  • Peer Reviewed / Acknowledgement Compliant
• [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
• [Presentation] Theoretical study on stability for nanocubes formed with gear-shaped amphiphile molecules (2018)
  • Author(s): Masanori Tachikawa
  • Organizer: 日本化学会 第98春季年会 (2018)
  • Invited
• [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: The 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions
  • Place of Presentation: The University of Tokyo, Komaba, Japan
  • Year and Date: 2017-01-21
  • Int'l Joint Research / Invited
• [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: 5th International Symposium on Dynamical Ordering of Biomolecular Systems for Creation of Integrated Functions
  • Int'l Joint Research / Invited
• [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: Frontier Bioorganization Forum 2017
  • Int'l Joint Research / Invited
• [Presentation] A multicomponent QM study of H_2 dissociation on small aluminum cluster (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS2017)
  • Int'l Joint Research
• [Presentation] First-principles study on the binding of a positron to polyatomic molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: XIX International Workshop on Low-Energy Positron and Positronium Physics XX International Symposium on Electron-Molecule Collisions and Swarms (POSMOL2017)
  • Int'l Joint Research
• [Presentation] Path integral simulation on hyperfine coupling constants of muoniated and hydrogenated acetone radicals (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: 30th International Conference on Photonic Electronic and Atomic Collisions (ICPEAC30)
  • Int'l Joint Research
• [Presentation] Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS2017)
  • Int'l Joint Research / Invited
• [Presentation] Nuclear quantum effect on hydrogen fluoride trimer by ab initio path integral molecular dynamics simulation (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: 11th European Conference on Theoretical and Computational Chemistry (EucoTCC)
  • Int'l Joint Research
• [Presentation] Ab initio theoretical study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: 12th International Workshop on Positron and Positronium Chemistry (PPC12)
  • Int'l Joint Research
• [Presentation] Path Integral Simulation for Hydrogen bonded systems: Protonic quantum nature and its isotope effects (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: 3rd Japan-Korea Joint Symposium on Hydrogen in Materials
  • Int'l Joint Research / Invited
• [Presentation] Ab initio study of the effect of molecular vibrations on the positron-binding to polyatomic molecules (2017)
  • Author(s): Masanori Tachikawa
  • Organizer: 8th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC8)
  • Int'l Joint Research / Invited
• [Presentation] Quantum Monte Carlo calculation of Positron-attached Polyatomic Molecules (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: 14th International Workshop on Slow Positron Beam Techniques & Applications (SLOPOS14)
  • Place of Presentation: Matsue, Japan
  • Year and Date: 2016-05-22
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation on muoniated radicals (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: The International Conference of Computational Methods in Sciences andEngineering (ICCMSE 2016)
  • Place of Presentation: Athens, Greece
  • Year and Date: 2016-03-17
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation on muoniated acetone radical (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7)
  • Place of Presentation: Kaohsiung, Taiwan
  • Year and Date: 2016-01-25
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation on muoniated acetone radical (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: International USMM &CMSI Workshop
  • Place of Presentation: Hongo, Tokyo
  • Year and Date: 2016-01-05
  • Int'l Joint Research
• [Presentation] Path Integral Simulation for Hydrogen bonded systems: Protonic quantum nature and its isotope effects (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: Thai-Japan Symposium in Chemistry
  • Place of Presentation: Chiang Mai University, Thailand
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation on muoniated acetone radical (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: The International Symposium of Quantum Beam Science
  • Place of Presentation: Ibaraki University, Japan
  • Int'l Joint Research / Invited
• [Presentation] Path integral simulation on muoniated acetone radical (2016)
  • Author(s): Masanori Tachikawa
  • Organizer: The 11th General Meeting of ACCMS-VO
  • Place of Presentation: Tohoku University, Japan
  • Int'l Joint Research / Invited
• [Presentation] Quantum Monte Carlo calculation of Positron-attached Polyatomic Molecules (2015)
  • Author(s): Masanori Tachikawa
  • Organizer: The International Chemical Congress of Pacific Basin Societies 2015 (PACIFICHEM 2015)
  • Place of Presentation: Honolulu, Hawaii, USA
  • Year and Date: 2015-12-15
  • Int'l Joint Research / Invited
• [Presentation] First-principles Calculation for Positron Binding to Molecules (2015)
  • Author(s): Masanori Tachikawa
  • Organizer: 6th JCS, International Symposium on Theoretical Chemistry
  • Place of Presentation: Smolenice Castle, Slovakia
  • Year and Date: 2015-10-11
  • Int'l Joint Research / Invited
• [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/
• [Remarks] 量子物理化学研究室
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/
• [Remarks] 横浜市立大学量子物理化学研究室（立川研究室）
  • URL: http://www-user.yokohama-cu.ac.jp/~tachi/