Publication

2023

  1. Kazuki Tatenuma, Makito Takagi, Tomomi Shimazaki, and Masanori Tachikawa, "Structural H/D isotope effect in excess proton/deuteron in light/heavy water solvent by using path integral molecular dynamics simulation", Bull. Chem. Soc. Jpn., in press (2023). DOI: 10.1093/bulcsj/uoad009

  2. Kazuaki Kuwahata, Shigekazu Ito, and Masanori Tachikawa, "A path integral molecular dynamics study on the muoniated xanthene-thione molecule", J. Chem. Phys., 159, 104301 (8 pages) (2023). DOI: 10.1063/5.0159207

  3. Takumi Naito, Makito Takagi, Masanori Tachikawa, Koichi Yamashita, and Tomomi Shimazaki, "Theoretical Study of the Molecular Passivation Effect of Lewis Base/Acid on Lead-Free Tin Perovskite Surface Defects", J. Phys. Chem. Lett., 14, 6695-6701 (2023). (Cover Image) DOI: 10.1021/acs.jpclett.3c01450

  4. Taro Udagawa, Hinata Yabushita, Hikaru Tanaka, Kazuaki Kuwahata, and Masanori Tachikawa, "Nuclear quantum and H/D isotope effects on intramolecular hydrogen bond in curcumin", Phys. Chem. Chem. Phys., 25, 15798-15806 (2023). DOI: 10.1039/d3cp01821k

  5. Kazuma Nasu, Hiroki Sakagami, Yusuke Kanematsu, David S. Rivera Rocabado, Tomomi Shimazaki, Masanori Tachikawa, and Takayoshi Ishimoto, "Computational analysis of H/D isotope effect on adsorption of water and its dissociated species on Pt(111) surface", AIP Advances, 13, 065305 (8 pages) (2023). DOI: 10.1063/5.0151660

  6. Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, and Masanori Tachikawa, "Stability and bonding nature of positronic lithium molecular dianion", J. Chem. Phys., 158, 204303 (8 pages) (2023). DOI: 10.1063/5.0150246

  7. Shigekazu Ito, Hikaru Akama, Kenji M. Kojima, Iain McKenzie, Kazuaki Kuwahata, and Masanori Tachikawa, "Muon Spin Rotation (μSR) for Characterizing Radical Addition to C=S in Xanthene-9-thione and Thioxanthene-9-thione", Bull. Chem. Soc. Jpn., 96, 461-464 (2023). DOI: 10.1246/bcsj.20230081

  8. Yuki Akinaga, Tokuhisa Kawawaki, Hinano Kameko, Yuki Yamazaki, Kenji Yamazaki, Yuhi Nakayasu, Kosaku Kato, Yuto Tanaka, Adie Tri Hanindriyo, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Akira Yamakata, and Yuichi Negishi, "Metal Single‐Atom Cocatalyst on Carbon Nitride for the Photocatalytic Hydrogen Evolution Reaction: Effects of Metal Species", Adv. Func. Mat., 33, 2303321 (8 pages) (2023). DOI: 10.1002/adfm.202303321

  9. Taro Udagawa, Hikaru Tanaka, Tsuneo Hirano, Kazuaki Kuwahata, Masanori Tachikawa, Masaaki Baba, and Umpei Nagashima, "Direct Elucidation of the Vibrationally Averaged Structure of Benzene: A Path Integral Molecular Dynamics Study", J. Phys. Chem. A, 127, 894-901 (2023). DOI: 10.1021/acs.jpca.2c07197

  10. Sota Funaki, Tokuhisa Kawawaki, Tomoshige Okada, Kana Takemae, Sakiat Hossain, Yoshiki Niihori, Takumi Naitou, Makito Takagi, Tomomi Shimazaki, Soichi Kikkawa, Seiji Yamazoe, Masanori Tachikawa, and Yuichi Negishi, "Improved activity for the oxygen evolution reaction using a tiara-like thiolate-protected nickel nanocluster", Nanoscale, 15, 5201-5208 (2023). (Cover Image) DOI: 10.1039/D2NR06952K

  11. Miku Furushima, Makito Takagi, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, and Masanori Tachikawa, "Theoretical investigations of positron affinities and their structure-dependent properties of carbon dioxide clusters (CO2)n (n = 1-5)", Phys. Chem. Chem. Phys., 25, 625-632 (2023). DOI: 10.1039/d2cp03788b

  12. Moe Murata, Takuya Koide, Osamu Kobayashi, Shuichi Hiraoka, Tomomi Shimazaki, and Masanori Tachikawa, "Molecular Dynamics Study on the Structure-Property Relationship of Self-Assembled Gear-Shaped Amphiphile Molecules with/without Methyl Groups", J. Phys. Chem. B, 127, 328-334 (2023). (Cover Image) DOI: 10.1021/acs.jpcb.2c07444

2022

  1. Takumi Naito, Yukiumi Kita, Tomomi Shimazaki, and Masanori Tachikawa, "Decomposition analysis on the excitation behaviors of thiazolothiazole (TTz)-based dyes via the time-dependent dielectric density functional theory approach", RSC advances, 12, 34685-34693 (2022). DOI: 10.1039/d2ra06454e

  2. Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, and Masanori Tachikawa, "A comprehensive theoretical study of positron binding and annihilation properties of hydrogen bonded binary molecular clusters", Phys. Chem. Chem. Phys., 24, 26898-26907 (2022). DOI: 10.1039/d2cp03813g

  3. Tomomi Shimazaki and Masanori Tachikawa, "Theoretical study of the effect of nonlocal short-range exchange on calculations of molecular excitation energies in the dielectric screened-exchange method", Chem. Phys. Lett., 802, 139740 (5 pages) (2022). DOI: 10.1016/j.cplett.2022.13974

  4. Taro Udagawa, Amane Kinoshita, Kazuaki Kuwahata, and Masanori Tachikawa, "A path integral molecular dynamics study on the NH4+ rotation in NH4+ XH2 (X = Be or Mg) dihydrogen bond systems", Phys. Chem. Chem. Phys., 24, 17295-17302 (2022). DOI: 10.1039/d2cp01999j

  5. Takatsugu Wakahara, Kahori Nagaoka, Chika Hirata, Kun'ichi Miyazawa, Kazuko Fujii, Yoshitaka Matsushita, Osamu Ito, Makito Takagi, Tomomi Shimazaki, Masanori Tachikawa, Yoshiki Wada, Shinjiro Yagyu, Yubin Liu, Yoshiyuki Nakajima, and Kazuhito Tsukagoshi, "Fullerene C70/porphyrin hybrid nanoarchitectures: single-cocrystal nanoribbons with ambipolar charge transport properties", RSC advances, 12, 19548-19553 (2022). DOI: 10.1039/d2ra02669d

  6. Taro Udagawa, Ikumi Hattori, Yusuke Kanematsu, Takayoshi Ishimoto, and Masanori Tachikawa, "Nuclear quantum effect and H/D isotope effect in excited state intramolecular proton transfer and electron-induced intramolecular proton transfer reactions in 8-hydroxyquinoline", Int. J. Quant. Chem., 122, e26962 (12 pages) (2022). DOI: 10.1002/qua.26962

  7. Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa, and Taro Udagawa, "Low-Barrier Hydrogen Bond in Fujikurin A-D: A Computational Study", ACS omega, 7, 14244-14251 (2022). DOI: 10.1021/acsomega.2c00857

  8. Tomomi Shimazaki and Masanori Tachikawa, "Collaborative Approach between Explainable Artificial Intelligence and Simplified Chemical Interactions to Explore Active Ligands for Cyclin-Dependent Kinase 2", ACS omega, 7, 10372-10381 (2022). DOI: 10.1021/acsomega.1c06976

  9. Kiriko Ishii, Tomomi Shimazaki, Masanori Tachikawa, and Yukiumi Kita, "Theoretical Study of the Isotope and Homologue Effects on Nuclear Magnetic Shielding in Water and Hydrogen Sulfide Molecules", Chem. Lett., 51, 342-344 (2022). DOI: 10.1246/cl.210760

  10. Taro Udagawa, Kazuaki Kuwahata, and Masanori Tachikawa, "Competitive nuclear quantum effect and H/D isotope effect on torsional motion of H2O2: An ab initio path integral molecular dynamics study", Comp. Theor. Chem., 1208, 113542 (10 pages) (2022). DOI: 10.1016/j.comptc.2021.113542

  11. Takuma Yamashita, Emiko Hiyama, Daisuke Yoshida, and Masanori Tachikawa, "Spontaneous radiative dissociation of the second bound state of positronium hydride", Phys. Rev. A, 105, 012814 (9 pages) (2022). DOI: 10.1103/PhysRevA.105.012814

  12. Kazuaki Kuwahata and Masanori Tachikawa, "Atomic mass dependence of the nuclear quantum effect in NH4+(H2O)", Chem. Phys., 553, 111381 (8 pages) (2022). DOI: 10.1016/j.chemphys.2021.111381

  13. Yuka Kimura, Yusuke Kanematsu, Hiroki Sakagami, David S Rivera Rocabado, Tomomi Shimazaki, Masanori Tachikawa, and Takayoshi Ishimoto, "Hydrogen/Deuterium Transfer from Anisole to Methoxy Radicals: A Theoretical Study of a Deuterium-Labeled Drug Model", J. Phys. Chem. A, 126, 155-163 (2022). (Cover Image) DOI: 10.1021/acs.jpca.1c08514

  14. Dorra Mahdaoui, Chika Hirata, Kahori Nagaoka, Kun'ichi Miyazawa, Kazuko Fujii, Toshihiro Ando, Manef Abderrabba, Osamu Ito, Makito Takagi, Takayoshi Ishimoto, Masanori Tachikawa, Shinjiro Yagyu, Yubin Liu, Yoshiyuki Nakajima, Yoshihiro Nemoto, Kazuhito Tsukagoshi, and Takatsugu Wakahara, "Ambipolar to unipolar irreversible switching in nanosheet transistors: the role of ferrocene in fullerene/ferrocene nanosheets", J. Mater. Chem. C, 10, 3770-3774 (2022). DOI: 10.1039/D1TC05545C

  15. Kiriko Ishii, Tomomi Shimazaki, Masanori Tachikawa, and Yukiumi Kita, "Development of anharmonic vibrational structure theory using backflow transformation", Chem. Phys. Lett., 787, 139263 (6 pages) (2022). DOI: 10.1016/j.cplett.2021.139263

2021

  1. Ryusei Iida, Haruya Suzuki, Toshiyuki Takayanagi, and Masanori Tachikawa, "Contribution of vibrational overtone excitations to positron annihilation rates for benzene and naphthalene", Phys. Rev. A, 104, 062807 (9 pages) (2021). DOI: 10.1103/PhysRevA.104.062807

  2. Kazuaki Kuwahata and Masanori Tachikawa, "Path Integral Molecular Dynamics Study on NH4+(H2O)", Few-Body Systems, 62, 96 (5 pages) (2021). DOI: 10.1007/s00601-021-01689-y

  3. Maya Ozaki, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, and Masanori Tachikawa, "Positron Binding and Annihilation Properties of Amino Acid Systems", ACS Omega, 6, 29449-29458 (2021). DOI: 10.1021/acsomega.1c03409

  4. Masanori Tachikawa and Daisuke Yoshida, "Theoretical Study For Positron Binding and Annihilation of Alcohol Clusters", Few-Body Systems, 62, 48 (6 pages) (2021). DOI: 10.1007/s00601-021-01636-x

  5. Takayoshi Ishimoto, Hiroki Sakagami, Yusuke Kanematsu, and Masanori Tachikawa, "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", Applied Surface Science, 561, 150100 (6 pages) (2021). DOI: 10.1016/j.apsusc.2021.150100

  6. Tomomi Shimazaki and Masanori Tachikawa, "A theoretical study on solvatofluorochromic asymmetric thiazolothiazole (TTz) dyes using dielectric-dependent density functional theory", Phys. Chem. Chem. Phys., 23, 21078-21086 (2021). DOI: 10.1039/D1CP02047A

  7. Miku Furushima, Daisuke Yoshida, Yukiumi Kita, Tomomi Shimazaki, and Masanori Tachikawa, "Theoretical investigation of the enhancement of positron affinity by the vibration and dimerization of non-polar carbon disulfide", Phys. Chem. Chem. Phys., 23, 21512-21520 (2021). (Back Cover and selected as "2021 PCCP HOT Articles") DOI: 10.1039/D1CP02808A

  8. Taro Udagawa, Rhys B. Murphy, Tamim A. Darwish, Masanori Tachikawa, and Seiji Mori, "H/D isotope effects in keto-enol tautomerism of β-dicarbonyl compounds, -importance of nuclear quantum effects of hydrogen nuclei-", Bull. Chem. Soc. Jpn., 94, 1954-1962 (2021). DOI: 10.1246/bcsj.20210083

  9. Nuttapon Yodsin, Hiroki Sakagami, Taro Udagawa, Takayoshi Ishimoto, Siriporn Jungsuttiwong, and Masanori Tachikawa, "Metal-doped carbon nanocones as highly efficient catalysts for hydrogen storage: Nuclear quantum effect on hydrogen spillover mechanism", Molecular Catalysis, 504, 111486 (10 pages) (2021). DOI: 10.1016/j.mcat.2021.111486

  10. Hiroki Sakagami, Masanori Tachikawa, and Takayoshi Ishimoto, "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", RSC Advances, 11, 10253-10257 (2021). DOI: 10.1039/D0RA10796D

2020

  1. Haruki Funahashi, Masanori Tachikawa, and Taro Udagawa, "Determining if reaction selectivity can be controlled by the H/D isotope effect in CH...O interactions", Org. Lett., 22, 9439-9443 (2020). DOI: doi.org/10.1021/acs.orglett.0c03351

  2. Kazuaki Kuwahata and Masanori Tachikawa, "Nuclear quantum effect on the geometry of NH4+(H2O)", Bull. Chem. Soc. Jap., 93, 1558-1563 (2020). DOI: 10.1246/bcsj.20200120

  3. Haruya Suzuki, Takuma Otomo, Ryusei Iida, Yutaro Sugiura, Toshiyuki Takayanagi, and Masanori Tachikawa, "Positron binding in chloroethenes: Modeling positron-electron correlation-polarization potentials for molecular calculations", Phys. Rev. A, 102, 052830 (9 pages) (2020). DOI: 10.1103/PhysRevA.102.052830

  4. Shumpei Ito, Daisuke Yoshida, Yukiumi Kita, and Masanori Tachikawa, "First-Principles Quantum Monte Carlo Studies for Prediction of Double Minima for Positronic Hydrogen Molecular Dianion", J. Chem. Phys., 153, 224305 (6 pages) (2020). DOI: 10.1063/5.0022673

  5. Yutaro Sugiura, Toshiyuki Takayanagi, and Masanori Tachikawa, "Theoretical calculation of positron annihilation spectrum using positron-electron correlation-polarization potential", Int. J. Quant. Chem., 120, e26376 (5 pages) (2020). DOI: 10.1002/qua.26376

  6. Hiroki Sakagami, Masanori Tachikawa, and Takayoshi Ishimoto, "Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method", Int. J. Quant. Chem., 120, e26275 (5 pages) (2020). DOI: 10.1002/qua.26275

  7. Osamu Kobayashi, Kunihiro Noda, Naohiko Ikuma, Dai Shiota, Takayoshi Ishimoto, and Masanori Tachikawa, "Experimental and Computational Analyses of the Oxidation Mechanism of the Poly (arylsilane) Family as the Side Reaction During the Baking Process", J. Phys. Chem. C, 124, 16149-16158 (2020). (Cover Image) DOI: 10.1021/acs.jpcc.0c02416

  8. Yutaro Sugiura, Haruya Suzuki, Takuma Otomo, Takaaki Miyazaki, Toshiyuki Takayanagi, and Masanori Tachikawa, "Positron-electron correlation‐polarization potential model for positron binding in polyatomic molecules", J. Comput. Chem., 41, 1576-1585 (2020). DOI: 10.1002/jcc.26200

  9. Yusuke Ishida, Haruki Funahashi, Masanori Tachikawa, and Taro Udagawa, "Geometrical H/D Isotope Effect of Blue-shifting Dihydrogen-bonded Clusters", Chem. Lett., 49, 745-748 (2020). DOI: 10.1246/cl.200198

  10. Rathawat Daengngern, Osamu Kobayashi, Nawee Kungwan, Chanisorn Ngaojampa, and Masanori Tachikawa, "Nuclear quantum and H/D isotope effects on three-centered bonding diborane: Path integral molecular dynamics simulations", Int. J. Quant. Chem., 120, e26179 (10 pages) (2020). DOI: 10.1002/qua.26179

  11. Kuniaki Ono, Takayuki Oyamada, Yukiumi Kita, and Masanori Tachikawa, "Theoretical analysis of the binding of a positron and pair-annihilation in fluorinated benzene molecules", Eur. Phys. J. D, 74, 1-8 (2020). DOI: 10.1140/epjd/e2020-100538-3

  12. Yusuke Kanematsu, Hiroyuki S Kato, Shinya Yoshimoto, Akira Ueda, Susumu Yamamoto, Hatsumi Mori, Jun Yoshinobu, Iwao Matsuda, and Masanori Tachikawa, "A computational examination of the electric-field-induced proton transfer along the interface hydrogen bond between proton donating and accepting self-assembled monolayers", Chem. Phys. Lett., 741, 137091 (4 pages) (2020). DOI: 10.1016/j.cplett.2020.137091

  13. Osamu Kobayashi, Tomoki Kato, Takako Mashiko, Yohei Haketa, Hiromitsu Maeda, and Masanori Tachikawa, "Computational simulation of the anion binding association mechanism contributed to rotation of pyrrole ring for dipyrrolyldiketone BF2 complexes", RSC Advances, 10, 12013-12024 (2020). DOI: 10.1039/C9RA09285D

  14. Takatsugu Wakahara, Kahori Nagaoka, Akari Nakagawa, Chika Hirata, Yoshitaka Matsushita, Kun'ichi Miyazawa, Osamu Ito, Yoshiki Wada, Makito Takagi, Takayoshi Ishimoto, Masanori Tachikawa, and Kazuhito Tsukagoshi, "One-dimensional Fullerene/Porphyrin Cocrystals: Near-infrared Light Sensing Through Component Interactions", ACS Appl. Mater. Interfaces, 12, 2878-2883 (2020). DOI: 10.1021/acsami.9b18784

2019

  1. Yi-Yang Zhan, Qi-Chun Jiang, Kentaro Ishii, Takuya Koide, Osamu Kobayashi, Tatsuo Kojima, Satoshi Takahashi, Masanori Tachikawa, Susumu Uchiyama, and Shuichi Hiraoka, "Polarizability and isotope effects on dispersion interactions in water", Communications Chemistry, 2, 1-8 (2019). DOI: 10.1038/s42004-019-0242-0

  2. Aiko Io, Tsutomu Kawatsu, and Masanori Tachikawa, "Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer", J. Phys. Chem. A, 123, 7950-7955 (2019). (Cover Image) DOI: 10.1021/acs.jpca.9b04407

  3. Yutaro Sugiura, Toshiyuki Takayanagi, Yukiumi Kita, and Masanori Tachikawa, "Positron binding to hydrocarbon molecules: Calculation using the positron-electron correlation polarization potential", Eur. Phys. J. D, 73, 162 (10 pages) (2019). DOI: 10.1140/epjd/e2019-100147-y

  4. Takako Mashiko, Shuichi Hiraoka, Umpei Nagashima, and Masanori Tachikawa, "Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules", J. Phys. Chem. B, 123, 5176-5180 (2019). DOI: 10.1021/acs.jpcb.9b02156

  5. Rina Ishibashi, Masanori Tachikawa, and Taro Udagawa, "Theoretical Study on Hydrogen-Tritium Exchange Reactions between Several Organic and HTO Molecules: A Multicomponent QM Study", Bull. Chem. Soc. Jpn., 92, 592-599 (2019). DOI: 10.1246/bcsj.20180308

  6. Kento Suzuki, Yutaro Sugiura, Toshiyuki Takayanagi, Yukiumi Kita, and Masanori Tachikawa, "Hydration Effect on Positron Binding Ability of Proline: Positron Attachment Induces Proton-Transfer To Form Zwitterionic Structure", J. Phys. Chem. A, 123, 1217-1224 (2019). DOI: 10.1021/acs.jpca.8b11653

  7. Yutaro Sugiura, Kento Suzuki, Shoichi Koido, Toshiyuki Takayanagi, Yukiumi Kita, and Masanori Tachikawa, "Quantum dynamics calculation of the annihilation spectrum for positron-proline scattering", Comp. Theo. Chem., 1147, 1-7 (2019). DOI: 10.1016/j.comptc.2018.11.013

  8. Yukio Kawashima, Keisuke Sawada, Takahito Nakajima, and Masanori Tachikawa, "A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters", J. Comput. Chem., 40, 172-180 (2019). DOI: 10.1002/jcc.25562

2018

  1. Hideya Sugimoto, Masanori Tachikawa, and Taro Udagawa, "Multicomponent QM study on the reaction of HOSO + NO2 with H2O: Nuclear quantum effect on structure and reaction energy profile", Int. J. Quant. Chem., 119, e25895 (10 pages) (2018). (Cover Image) DOI: 10.1002/qua.25895

  2. Yutaro Sugiura, Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, and Masanori Tachikawa, "Reduction of OH vibrational frequencies in amino acids by positron attachment", J. Comput. Chem., 39, 2060-2066 (2018). DOI: 10.1002/jcc.25387

  3. Yi-Yang Zhan, Tatsuo Kojima, Takuya Koide, Masanori Tachikawa, and Shuichi Hiraoka, "A Balance Between van der Waals and Cation-π Interactions That Stabilizes Hydrophobic Assemblies", Chem. Eur. J., 24, 9130-9135 (2018). DOI: 10.1002/chem.201801376

  4. Yi-Yang Zhan, Naru Tanaka, Yuka Ozawa, Tatsuo Kojima, Takako Mashiko, Umpei Nagashima, Masanori Tachikawa, and Shuichi Hiraoka, "Importance of Molecular Meshing for the Stabilization of Solvophobic Assemblies", J. Org. Chem., 83, 5132-5137 (2018). DOI: 10.1021/acs.joc.8b00495

  5. Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto, and Masanori Tachikawa, "Ab initio investigations of stable geometries of the atmospheric negative ion NO3-(HNO3)2 and its monohydrate", Progress in Theoretical Chemistry and Physics, 31, 193-202 (2018). DOI: 10.1007/978-3-319-74582-4_10

  6. Keita Sugiura, Masanori Tachikawa, and Taro Udagawa, "Nuclear quantum effect and H/D isotope effect on Cl・ + (H2O)n -> HCl + OH・(H2O)n-1 (n = 1-3) reactions", RSC Advances, 8, 17191-17201 (2018). DOI: 10.1039/C8RA02679C

  7. Ryuhei Harada, Takako Mashiko, Masanori Tachikawa, Shuichi Hiraoka, and Yasuteru Shigeta, "Programed Dynamical Ordering in the Self-organization Processes of a Nanocube: A Molecular Dynamics Study", Phys. Chem. Chem. Phys., 20, 9115-9122 (2018). DOI: 10.1039/C8CP00284C

  8. Yi-Yang Zhan, Kazuho Ogata, Tatsuo Kojima, Takuya Koide, Kentaro Ishii, Takako Mashiko, Masanori Tachikawa, Susumu Uchiyama, and Shuichi Hiraoka, "Hyperthermostable Cube-shaped Assembly in Water", Communications Chemistry, 1, 14 (9 pages) (2018). DOI: 10.1038/s42004-018-0014-2

  9. Naru Tanaka, Yi-Yang Zhan, Yuka Ozawa, Tatsuo Kojima, Takuya Koide, Takako Mashiko, Umpei Nagashima, Masanori Tachikawa, and Shuichi Hiraoka, "Semi-quantitative Evaluation of Molecular Meshing by Surface Analysis with Varying Probe Radii", Chem. Commun., 54, 3335-3338 (2018). (Back Cover) DOI: 10.1039/c8cc00695d

  10. Hiroyuki S. Kato, Shinya Yoshimoto, Akira Ueda, Susumu Yamamoto, Yusuke Kanematsu, Masanori Tachikawa, Hatsumi Mori, Jun Yoshinobu, and Iwao Matsuda, "Strong Hydrogen-Bonds at the interface between Proton-Donating and Accepting Self-Assembled Monolayers on Au(111)", Langmuir, 34, 2189-2197 (2018). DOI: 10.1021/acs.langmuir.7b03451

  11. Taro Udagawa and Masanori Tachikawa, "Reaction mechanism of hydrogen-tritium exchange reactions between several organic and HTO molecules: A role of the second HTO", RSC Advances, 8, 3878-3888 (2018). DOI: 10.1039/C7RA13110K

  12. Tsutomu Kawatsu and Masanori Tachikawa, "Quantum fluctuations of a fullerene cage modulate its internal magnetic environment", Phys. Chem. Chem. Phys., 20, 1673-1684 (2018). DOI: 10.1039/C7CP06401B

  13. Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa, and Takayuki Oyamada, "Quantum dynamics calculations for e+ + LiH -> Li+ + [H; e+] dissociative positron attachment using a pseudopotential model", Comput. Theo. Chem., 1123, 135-141 (2018). DOI: 10.1016/j.comptc.2017.11.023

  14. Shumpei Kai, Vicente Marti-Centelles, Yui Sakuma, Takako Mashiko, Tatsuo Kojima, Umpei Nagashima, Masanori Tachikawa, Paul J. Lusby, and Shuichi Hiraoka, "Quantitative Analysis of Self-Assembly Process of a Pd2L4 Cage Consisting of Rigid Ditopic Ligands", Chem. Eur. J., 24, 663-671 (2018). DOI: 10.1002/chem.201704285

2017

  1. Shumpei Kai, Yui Sakuma, Takako Mashiko, Tatsuo Kojima, Masanori Tachikawa, and Shuichi Hiraoka, "The Effect of Solvent and Coordination Environment of Metal Source on the Self-Assembly Pathway of a Pd(II)-mediated Coordination Capsule", Inorg. Chem., 56, 12652-12663 (2017). DOI: 10.1021/acs.inorgchem.7b02152

  2. Nawee Kungwan, Chanisorn Ngaojampa, Yudai Ogata, Tsutomu Kawatsu, Yuki Oba, Yukio Kawashima, and Masanori Tachikawa, "Solvent Dependence of Double Proton Transfer in the Formic Acid Formamidine Complex: Path Integral Molecular Dynamics Investigation", J. Phys. Chem. A, 121, 7324-7334 (2017). DOI: 10.1021/acs.jpca.7b07010

  3. Toshiyuki Takayanagi, Kento Suzuki, Takahiko Yoshida, Yukiumi Kita, and Masanori Tachikawa, "Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule", Chem. Phys. Lett., 675, 118-123 (2017). DOI: 10.1016/j.cplett.2017.03.025

  4. Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori, and Masanori Tachikawa, "Multicomponent DFT study of geometrical H/D isotope effect on hydrogen-bonded organic conductor, κ-H3(Cat EDT-ST)2", Chem. Phys. Lett., 675, 168-172 (2017). (Select as Editor's choice) DOI: 10.1016/j.cplett.2017.02.073

  5. Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, and Masanori Tachikawa, "Asymmetric hydrogen bonding in formic acid-nitric acid dimer observed by quantum molecular dynamics simulations", Theor. Chem. Acc., 136, 30 (11 pages) (2017). DOI: 10.1007/s00214-017-2057-3

  6. Taro Udagawa, Keita Sugiura, Kimichi Suzuki, and Masanori Tachikawa, "Unusual H/D isotope effect in isomerization and keto-enol tautomerism reactions of pyruvic acid: Nuclear quantum effect restricts some rotational isomerization reactions", RSC Advances, 7, 9328-9337 (2017). DOI: 10.1039/C6RA28271G

  7. Takako Mashiko, Shuichi Hiraoka, Umpei Nagashima, and Masanori Tachikawa, "Theoretical study on substituent and solvent effects for nanocube formed with gear-shaped amphiphile molecules", Phys. Chem. Chem. Phys., 19, 1627-1631 (2017). DOI: 10.1039/C6CP07754D

2016

  1. Taro Udagawa and Masanori Tachikawa, "Nuclear quantum effect and H/D isotope effect on F + (H2O)n → FH + (H2O)n-1OH (n = 1-3) reactions", J. Chem. Phys., 145, 164310 (10 pages) (2016). DOI: 10.1063/1.4966162

  2. Kaichi Yamamoto, Yusuke Kanematsu, Umpei Nagashima, Akira Ueda, Hatsumi Mori, and Masanori Tachikawa, "Theoretical study of H/D isotope effect on phase transition of hydrogen-bonded organic conductor κ-H3(Cat-EDT-TTF)2", Phys. Chem. Chem. Phys. (Communication) , 18, 29673-29680 (2016). DOI: 10.1039/C6CP05414E

  3. Yojiro Hamada, Yusuke Kanematsu, and Masanori Tachikawa, "Quantum Mechanics/Molecular Mechanics Study of the Sialyltransferase Reaction Mechanism", Biochemistry, 55, 5764-5771 (2016). DOI: 10.1021/acs.biochem.6b00267

  4. Yusuke Kanematsu, Masanori Tachikawa, and Yu Takano, "Inverse Ubbelohde Effect in the Short Hydrogen Bond of Photosystem II: Relation between H/D Isotope Effect and Symmetry in Potential Energy Profile", J. Comput. Chem., 37, 2140-2145 (2016). (Cover Image) DOI: 10.1002/jcc.24438

  5. Megumi Narukawa-Nara, Ayako Nakamura, Ko Kikuzato, Yusuke Kakei, Akiko Sato, Yuka Mitani, Yumiko Yamasaki-Kokudo, Takahiro Ishii, Ken-ichiro Hayashi, Tadao Asami, Takehiko Ogura, Shigeo Yoshida, Shozo Fujioka, Takashi Kamakura, Tsutomu Kawatsu, Masanori Tachikawa, Kazuo Soeno, and Yukihisa Shimada, "Aminooxy-naphthylpropionic acid and its derivatives are inhibitors of auxin biosynthesis targeting Trp aminotransferase: Structure-activity relationships", The Plant Journal, 87, 245-257 (2016). DOI: 10.1111/tpj.13197

  6. Yuki Oba, Tsutomu Kawatsu, and Masanori Tachikawa, "A path integral molecular dynamics study of the hyperfine coupling constants of the muoniated and hydrogenated acetone radicals", J. Chem. Phys., 145, 064301 (15 pages) (2016). DOI: 10.1063/1.4960077

  7. Yudai Ogata, Tsutomu Kawatsu, and Masanori Tachikawa, "Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer", Theor. Chem. Acc., 135, 200 (11 pages) (2016). DOI: 10.1007/s00214-016-1958-x

  8. Mikko Nummela, Hannes Raebiger, Daisuke Yoshida, and Masanori Tachikawa, "Positron Binding Properties of Glycine and Its Aqueous Complexes", J. Phys. Chem. A, 120, 4037-4042 (2016). DOI: 10.1021/acs.jpca.6b01780

  9. Yu Takeda, Yukiumi Kita, and Masanori Tachikawa, "Theoretical study of a positron-attachment to vibrational excited states for non-polar carbon disulfide molecule", Eur. Phys. J. D, 70, 132 (5 pages) (2016). DOI: 10.1140/epjd/e2016-70140-7

  10. Marina Hashimoto, Takayoshi Ishimoto, Masanori Tachikawa, and Taro Udagawa, "Analysis of exponent values of Gaussian-type functions on quantum protons and deuterons in charged or polarized systems", Int. J. Quant. Chem., 116, 961-967 (2016). (Cover Image) DOI: 10.1002/qua.25117

  11. Yusuke Kanematsu, Hironari Kamikubo, Mikio Kataoka, and Masanori Tachikawa, "Vibrational analysis on the revised potential energy curve of the low-barrier hydrogen bond in photoactive yellow protein", Computational and Structural Biotechnology Journal, 14, 16-19 (2016). DOI: 10.1016/j.csbj.2015.10.003

2015

  1. Yusuke Kanematsu, Yukiko Kamiya, Koichi Matsuo, Kunihiko Gekko, Koichi Kato, and Masanori Tachikawa, "Isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution", Scientific Report, 5, 17900 (5 pages) (2015). DOI: 10.1038/srep17900

  2. Yudai Ogata, Yukio Kawashima, Kaito Takahashi, and Masanori Tachikawa, "Theoretical vibrational spectra of OH-(H2O)2: Effect of quantum distribution and vibrational coupling", Phys. Chem. Chem. Phys., 17, 25505-25515 (2015). DOI: 10.1039/C5CP03632A

  3. Taro Udagawa, Kimichi Suzuki, and Masanori Tachikawa, "Multicomponent molecular orbital-climbing image-nudged elastic band method to analyze chemical reactions including nuclear quantum effect: Application to hydrogen transfer reaction", ChemPhysChem, 16, 3156-3160 (2015). DOI: 10.1002/cphc.201500498

  4. Takako Mashiko, Kenta Yamada, Shuichi Hiraoka, Umpei Nagashima, and Masanori Tachikawa, "Molecular dynamics simulations of self-assembled nanocubes in methanol", Mol. Sim., 41, 845-849 (2014). DOI: 10.1080/08927022.2014.940523

  5. Kenta Yamada, Yukio Kawashima, and Masanori Tachikawa, "Quantum simulation for muoniated and deuterated methyl radicals in implicit water solvent: combined ab initio path integral molecular dynamics and the polarizable continuum model simulation study", Mol. Sim., 41, 832-839 (2014). DOI: 10.1080/08927022.2014.938070

  6. Taro Udagawa and Masanori Tachikawa, "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", J. Comput. Chem., 36, 1647-1654 (2015). DOI: 10.1002/jcc.23978

  7. Sara Watanabe, Yudai Ogata, Tsutomu Kawatsu, Yukio Kawashima, and Masanori Tachikawa, "Effects of monohydration on an adenine-thymine base pair", Theor. Chem. Acc., 134, 84 (12 pages) (2015). DOI: 10.1007/s00214-015-1686-7

  8. Yusuke Kanematsu and Masanori Tachikawa, "Performance Test of Multicomponent Quantum Mechanical Calculation with Polarizable Continuum Model for Proton Chemical Shift", J. Phys. Chem. A, 119, 4933-4938 (2015). DOI: 10.1021/jp512877a

  9. Taro Udagawa and Masanori Tachikawa, "Why does deuterium substitution lead to the contraction of X...Pi distance? Origin of the reverse Ubbelohde effect in XH...Pi interaction", Theor. Chem. Acc., 134, 24 (5 pages) (2015). DOI: 10.1007/s00214-015-1633-7

  10. Kazuhiro Egashira, Yurika Yamada, Yukiumi Kita, and Masanori Tachikawa, "Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations", J. Chem. Phys., 142, 054309 (4 pages) (2015). DOI: 10.1063/1.4907197

  11. Yudai Ogata, Yukio Kawashima, Kaito Takahashi, and Masanori Tachikawa, "Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study", Theor. Chem. Acc., 134, 1587 (6 pages) (2015). DOI: 10.1007/s00214-014-1587-1

2014

  1. Yusuke Kanematsu and Masanori Tachikawa, "Theoretical analysis of geometry and NMR isotope shift in hydrogen-bonding center of photoactive yellow protein by combination of multicomponent quantum mechanics and ONIOM scheme", J. Chem. Phys., 141, 185101 (8 pages) (2014). DOI: 10.1063/1.4900987

  2. Yuki Oba and Masanori Tachikawa, "Theoretical investigation of a positron binding to an aspartame molecule using the ab initio multicomponent molecular orbital approach", Int. J. Quant. Chem., 114, 1146-1149 (2014). (Cover Image) DOI: 10.1002/qua.24641

  3. Taro Udagawa, Takayoshi Ishimoto, and Masanori Tachikawa, "H/D isotope effect on structures, binding energies, and basis set superposition errors in F-(H2O)n (n = 1-3) clusters", Chem. Phys., 441, 101-108 (2014). DOI: 10.1016/j.chemphys.2014.07.014

  4. Nawee Kungwan, Yudai Ogata, Supa Hannongbua, and Masanori Tachikawa, "Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer", Theor. Chem. Acc., 133, 1553-1562 (2014). DOI: 10.1007/s00214-014-1553-y

  5. Takayuki Oyamada and Masanori Tachikawa, "Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules: nature of chemical bonding and dissociation limits of [LiH; e+]", Eur. Phys. J. D, 68, 231-239 (2014). DOI: 10.1140/epjd/e2014-40708-4

  6. Yurika Yamada, Yukiumi Kita, and Masanori Tachikawa, "Theoretical prediction of the binding of a positron to a formaldehyde molecule using a first-principles calculation", Phys. Rev. A, 89, 062711 (5 pages) (2014). DOI: 10.1103/PhysRevA.89.062711

  7. Taro Udagawa, Takao Tsuneda, and Masanori Tachikawa, "Electron-nucleus correlation functional for multicomponent density-functional theory", Phys. Rev. A, 89, 052519 (5 pages) (2014). DOI: 10.1103/PhysRevA.89.052519

  8. Kenta Yamada, Yukio Kawashima, and Masanori Tachikawa, "Accurate prediction of hyperfine coupling constants in muoniated and hydrogenated ethyl radicals: ab initio path integral simulation study with density functional theory method", J. Chem. Theor. Comput., 10, 2005-2015 (2014). (Cover Image) DOI: 10.1021/ct500027z

  9. Yukiumi Kita and Masanori Tachikawa, "Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule", Eur. Phys. J. D, 68, 116-122 (2014). DOI: 10.1140/epjd/e2014-40799-9

  10. Yusuke Kanematsu and Masanori Tachikawa, "Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift", J. Chem. Phys., 140, 164111 (7 pages) (2014). DOI: 10.1063/1.4872006

  11. Takako Mashiko, Kenta Yamada, Tatsuo Kojima, Shuichi Hiraoka, Umpei Nagashima, and Masanori Tachikawa, "Molecular dynamics and principal components analysis for a self-assembled nanocube in aqueous solution", Chem. Lett., 43, 366-368 (2014). DOI: 10.1246/cl.130928

  12. Yurika Yamada, Yukiumi Kita, Masanori Tachikawa, Mike D. Towler, and Richard J. Needs, "Quantum Monte Carlo and high-level ab initio molecular orbital investigation of dissociation channels of the positronic alkali-metal hydrides, [XH;e+] (X = Li, Na, and K)", Eur. Phys. J. D, 68, 63-68 (2014). DOI: 10.1140/epjd/e2014-40734-2

  13. Taro Udagawa and Masanori Tachikawa, "Why is N...Be distance of NH3H+...DBeH shorter than that of NH3D+...HBeH? Paradoxical geometrical isotope effects for partially isotope-substituted dihydrogen-bonded isotopomers", J. Comput. Chem. (Communication), 35, 271-274 (2014). (Cover Image) DOI: 10.1002/jcc.23505

  14. Kenta Yamada, Yukio Kawashima, and Masanori Tachikawa, "Muon-Electron Hyperfine Coupling Constants of Muoniated Ethyl Radical: a Path Integral Simulation Study with Semiempirical Molecular Orbital Method", Chin. J. Phys., 52, 126-137 (2014). DOI: 10.6122/CJP.52.126

  15. Yukio Kawashima and Masanori Tachikawa, "An Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-plane Ring Deformation of Hydrogen Maleate Anion", J. Chem. Theor. Comput., 10, 153-163 (2014). DOI: 10.1021/ct4007986

2013

  1. Katsuhiko Koyanagi, Yukiumi Kita, Kiminori Sato, Yoshinori Kobayashi, and Masanori Tachikawa, "Quantum Chemical Investigation of the Doppler Broadening of Positron Annihilation Radiation Spectra in Polymers", Chin. J. Phys., 52, 1205-1217 (2013).

  2. Marina Takahashi, Jun Koseki, Yukiumi Kita, Yukio Kawashima, and Masanori Tachikawa, "Theoretical Study of the Substituent Effect on the Electronic Excited States of Chromophore in Cyan Fluorescent Proteins", Chin. J. Phys., 52, 1336-1350 (2013).

  3. Qi Wang, Kimichi Suzuki, Umpei Nagashima, Masanori Tachikawa, and Shiwei Yan, "Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations", Chem. Phys., 426, 38-47 (2013). DOI: 10.1016/j.chemphys.2013.10.003

  4. Katsuhiko Koyanagi, Yukiumi Kita, Yasuteru Shigeta, and Masanori Tachikawa, "Binding of a Positron to Nucleic Base Molecules and Their Pairs", ChemPhysChem (Communication), 14, 3458-3462 (2013). DOI: 10.1002/cphc.201300549

  5. Masashi Daido, Yukio Kawashima, and Masanori Tachikawa, "Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs", J. Comput. Chem., 34, 2403-2411 (2013). (Cover Image) DOI: 10.1002/jcc.23399

  6. Yudai Ogata, Masashi Daido, Yukio Kawashima, and Masanori Tachikawa, "Nuclear quantum effect on protonated Lysine with asymmetric low barrier hydrogen bond: ab initio path integral molecular dynamics study", RSC Advances, 3, 25252-25257 (2013). DOI: 10.1039/c3ra44077j

  7. Katsuhiko Koyanagi, Yu Takeda, Takayuki Oyamada, Yukiumi Kita, and Masanori Tachikawa, "Positron-attachment to nonpolar or small dipole CXY (X, Y = O, S, and Se) molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach", Phys. Chem. Chem. Phys., 15, 16208-16213 (2013). DOI: 10.1039/c3cp52572d

  8. Qi Wang, Kimichi Suzuki, Umpei Nagashima, Masanori Tachikawa, and Shiwei Yan, "Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-4", Chem. Phys., 419, 229-236 (2013). DOI: 10.1016/j.chemphys.2013.02.025

  9. Yukio Kawashima, Kimichi Suzuki, and Masanori Tachikawa, "Ab initio path integral simulations for the fluoride ion-water clusters: Competitive nuclear quantum effect between F--water and water-water hydrogen bonds", J. Phys. Chem. A, 117, 5205-5210 (2013). DOI: 10.1021/jp403295h

  10. Akihito Koizumi, Masanori Tachikawa, and Motoyuki Shiga, "Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters", Chem. Phys., 419, 44-49 (2013). DOI: 10.1016/j.chemphys.2013.03.005

  11. Taro Udagawa, Takayoshi Ishimoto, and Masanori Tachikawa, "Theoretical Study of H/D Isotope Effects on Nuclear Magnetic Shieldings Using an ab initio Multi-Component Molecular Orbital Method", Molecules, 18, 5209-5220 (2013). DOI: 10.3390/molecules18055209

  12. Kimichi Suzuki, Masanori Tachikawa, and Motoyuki Shiga, "Temperature dependence on the structure of Zundel cation and its isotopomers", J. Chem. Phys., 138, 184307 (7 pages) (2013). DOI: 10.1063/1.4803655

  13. Yukio Kawashima and Masanori Tachikawa, "Nuclear quantum effect on intramolecular hydrogen bond of hydrogen maleate anion: An ab initio path integral molecular dynamics study", Chem. Phys. Lett., 571, 23-27 (2013). DOI: 10.1016/j.cplett.2013.03.080

  14. Makoto Hatakeyama, Takako Mashiko, Hisanao Hazama, Kunio Awazu, and Masanori Tachikawa, "Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules", Int. J. Quant. Chem., 113, 125-129 (2013). (Cover Image) DOI: 10.1002/qua.24296

  15. Yurika Yamada, Kenta Hongo, Kazuhiro Egashira, Yukiumi Kita, Umpei Nagashima, and Masanori Tachikawa, "Gold-standard coupled-cluster study of the ground-state chromium dimer cation", Chem. Phys. Lett., 555, 84-86 (2013). DOI: 10.1016/j.cplett.2012.11.017

  16. Yukiumi Kita, Hironari Kamikubo, Mikio Kataoka, and Masanori Tachikawa, "Theoretical analysis of the geometrical isotope effect on the hydrogen bonds in photoactive yellow protein with muti-component density functional theory", Chem. Phys., 419, 50-53 (2013). DOI: 10.1016/j.chemphys.2012.11.022

  17. Takayoshi Ishimoto and Masanori Tachikawa, "Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effect", Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology, B27, 303-329 (2013). DOI: 10.1007/978-3-319-01529-3_17

  18. Qi Wang, Kimichi Suzuki, Umpei Nagashima, Masanori Tachikawa, and Shiwei Yan, "Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F-(H2O)n and Cl-(H2O)n (n=1-4) clusters", J. Theoret. Appl. Phys., 7, 7 (10 pages) (2013).

2012

  1. T. Ishimoto and M. Tachikawa, "Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid", Ferroics and Multiferroics (Periodical of Solid State Phenomena), 189, 169-177 (2012).

  2. T. Ishimoto and M. Tachikawa, "Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals", Ferroelectrics, 433, 170-179 (2012).

  3. K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa, "Ab initio path integral molecular dynamics simulations of F2H- and F2H3+", Progress in Theoretical Chemistry and Physics, B26, 207-216 (2012).

  4. J. Koseki, Yukiumi Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa, "Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations", Int. J. Quant. Chem., 113, 397-400 (2012).

  5. K. Koyanagi, Yukiumi Kita, and M. Tachikawa, "Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules: Multi- component molecular orbital study for vibrational excited states", Int. J. Quant. Chem., 113, 382-385 (2012).

  6. M. Tachikawa, Yukiumi Kita, and R. J. Buenker, "Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches", New J. Phys., 14, 035004 (10pages) (2012).

  7. K. Koyanagi, Yukiumi Kita, and M. Tachikawa, "Systematic theoretical investigation of positron-binding to amino acid molecules with ab initio multi-component molecular orbital approach", Eur. Phys. J. D, 66, 121 (7pages) (2012).

  8. T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa, "Quantum tautomerization in porphycene and its isotopomers: Path-integral molecular dynamics simulations", Chem. Phys., 394, 46-51 (2012).

2011

  1. N. Shimizu, T. Ishimoto, and M. Tachikawa, "Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method", Theor. Chem. Acc., 130, 679-685 (2011).

  2. J. Koseki, Yukiumi Kita, S. Hiraoka, U. Nagashima, and M. Tachikawa, "Role of CH-pi interaction energy in self-assembled gear-shaped amphiphile molecules: Correlated ab initio molecular orbital and density functional theory study", Theor. Chem. Acc., 130, 1055-1059 (2011).

  3. S. Sugawara, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa, "Quantum Proton Transfer in Hydrated Sulfuric Acid Clusters: A Perspective from Semiempirical Path Integral Simulations", J. Phys. Chem. A, 115, 11486 - 11494 (2011).

  4. K. Suzuki, M. Tachikawa, H. Ogawa, S. Ittisanronnachai, H. Nishihara, T. Kyotani, and U. Nagashima, "Isotope effect of proton and deuteron adsorption site on Zeolite-Templated carbon using path integral molecular dynamics", Theor. Chem. Acc., 130, 1039-1042 (2011).

  5. M. Daido, A. Koizumi, M. Shiga, and M. Tachikawa, "Nuclear quantum effect on the hydrogen-bonded structure of guanine-cytosine pair", Theor. Chem. Acc., 130, 385-391 (2011).

  6. Yukiumi Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs, "Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides", J. Chem. Phys., 135, 054108 (5pages) (2011).

  7. A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa, "Ab initio path integral simulation of AgOH(H2O) ", Int. J. Quant. Chem., 112, 136-139 (2011).

  8. J. Koseki, Yukiumi Kita, U. Nagashima, and M. Tachikawa, "Theoretical study of the reversible photoconversion mechanism in Dronpa ", Procedia Comput. Sci., 4, 251-260 (2011).

  9. J. Koseki, Yukiumi Kita, and M. Tachikawa, "Molecular dynamics simulation for irreversible feature of green fluorescent protein before and after photoactivation", Chem. Lett., 40, 476-477 (2011).

  10. M. Hatakeyama and M. Tachikawa, “Ab initio quantum chemical study on the mechanism of exceptional behavior of lysine for ion yields in MALDI - Role of vibrational entropic contribution in thermally averaged proton affinities -”, J. Mass Spectrometry, 46, 376-382 (2011).

  11. K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa , H. Nishihara, T. Kyotani, and U. Nagashima, "Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential", Comp. Theor. Chem., 975, 128-133 (2011).

  12. M. Sugimoto, M. Shiga, and M. Tachikawa, "Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters", Comp. Theor. Chem., 975, 31-37 (2011).

  13. Yukiumi Kita and M. Tachikawa, "Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory", Comp. Theor. Chem., 975, 9-12 (2011).

  14. A. Koizumi, K. Suzuki, M. Shiga, and M. Tachikawa, "A concerted mechanism between protron transfer of Zundel anion and displacement of counter cation", J. Chem. Phys. (communication), 134, 031101 (3pages) (2011).

    1. S. Sugawara, T. Yoshikawa, T. Takayanagi, and M. Tachikawa, "Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations", Chem. Phys. Lett., 501, 238-244 (2011).

    2. M. Tachikawa, Yukiumi Kita, and R. J. Buenker, "Bound states of positron with nitrile species with configuration interaction multi-component molecular orbital approach", Phys. Chem. Chem. Phys., 13, 2701-2705 (2011).

    3. K. Suzuki, M. Kayanuma, M. Tachikawa, H. Ogawa, H. Nishihara, T. Kyotani, and U. Nagashima, "Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics", J. Alloys and Compounds, 509S, S868-S871 (2011).

2010

  1. Yukiumi Kita, M. Tachikawa, N. D. Drummond, and R. J. Needs, "A Variational Monte Carlo Study of Positronic Compounds Using Inhomogeneous Backflow Transformations", Chem. Lett., 39, 1136-1137 (2010).

  2. T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa, "Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations", Chem. Phys. Lett., 496, 14-19 (2010).

  3. Yukiumi Kita, S. Hayashi, I. Kinoshita, M. Tachibana, M. Tachikawa, K. Kobayashi, and M. Tanimura, "First-principles calculation and transmission electron microscopy observation for hydrogen adsorption on carbon nanowalls", J. Appl. Phys., 108, 013703 (4pages) (2010).

  4. M. Shiga, K. Suzuki, and M. Tachikawa, "The chemical shift of deprotonated water dimer: Ab initio path integral simulation", J. Chem. Phys., 132, 114104 (7pages) (2010).

  5. K. Suzuki, M. Tachikawa, and M. Shiga, "Efficient ab initio path integral hybrid Monte Carlo based on the fourth-order Trotter expansion: Application to fluoride ion-water cluster", J. Chem. Phys., 132, 144108 (7pages) (2010).

  6. J. Koseki, Yukiumi Kita, and M. Tachikawa, "Formation of Schiff-base for photoreaction mechanism of red shift of GFP spectra", Biophys. Chem., 147, 140-145 (2010).

  7. M. Kaneko, T. Udagawa, and M. Tachikawa, "Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method", J. Comp. Chem. Jpn., 9, 21-28 (2010). (Invited paper)

  8. T. Ishimoto and M. Tachikawa, "Optimized Molecular Exponents on Gaussian Basis Sets for Hybrid Orbitals of Hydrocarbon Molecules", J. Comp. Chem. Jpn., 9, 15-20 (2010). (Invited paper)

  9. T. Ishimoto and M. Tachikawa, "Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions", J. Comp. Chem. Jpn., 9, 1-8 (2010). (Invited paper)

2009

  1. Yukiumi Kita, T. Udagawa, and M. Tachikawa, "Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multi-component Density Functional Theory", Chem. Lett., 38, 1156-1157 (2009).

  2. T. Yoshikawa, H. Motegi, A. Kakizaki, T. Takayanagi, M. Shiga, and M. Tachikawa, "Path-integral molecular dynamics simulations of glycine・(H2O)n (n = 1-7) clusters on semiempirical PM6 potential energy surfaces", Chem. Phys., 365, 60-68 (2009).

  3. Yukiumi Kita and M. Tachikawa, "Positron binding properties for F-(H2O)n and Cl-(H2O)n (n = 0-3) clusters", Chem. Phys. Lett., 482, 201-206 (2009).

  4. Yukiumi Kita, R. Maezono, M. Tachikawa, M. Towler, and R. J. Needs, "Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule", J. Chem. Phys., 131, 134310 (6pages) (2009).

  5. T. Udagawa and M. Tachikawa, "Theoretical analysis of H/D geometric isotope effect on adenine-thymine base pair using multi-component molecular orbital method", J. Mol. Structure (Theochem), 912, 63-66 (2009).

  6. K. Takahashi and M. Tachikawa, "Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase", J. Mol. Structure (Theochem), 912, 44-52 (2009).

  7. T. Takayanagi, K. Takahashi, A. Kakizaki, M. Shiga, and M. Tachikawa, "Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface", Chem. Phys., 358, 196-202 (2009).

  8. Yukiumi Kita and M. Tachikawa, "Nuclear quantum effects on molecular magnetic properties", J. Mol. Structure (Theochem), 912, 2-4 (2009).

  9. A. Kakizaki, H. Motegi, T. Yoshikawa, T. Takayanagi, M. Shiga, and M. Tachikawa, "Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H2SO4(H2O)n (n = 1-6) on semiempirical PM6 potential surfaces", J. Mol. Structure (Theochem), 901, 1-8 (2009).

  10. M. Tada, T. Nagasima, T. Udagawa, M. Tachikawa, and H. Sugawara, "Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin", J. Mol. Structure (Theochem), 897, 149-153 (2009).

  11. T. Kuchitsu, J. Okuda, and M. Tachikawa, "Evaluation of molecular integral of Cartesian Gaussian type basis function with complex-valued center coordinates and exponent via the McMurchie-Davidson recursion formula, and its application to electron dynamics", Int. J. Quant. Chem., 109, 540-548 (2009).

2008

  1. M. Tachikawa, "Multi-Component First-Principles Calculation on Isotope Effect in Hydrogen-Bonded Dielectric Materials K3H(SO4)2 and K3D(SO4)2", Integrated Ferroelectrics, 100, 72-78 (2008).

  2. H. Saigusa, N. Mizuno, H. Asami, K. Takahashi, and M. Tachikawa, "Ultraviolet Spectroscopy and Theoretical Calculations of Mono- and Dihydrated Clusters of the Guanine Nucleosides:Possibility of Different Hydration Structures for Guanosine and 2'-Deoxyguanosine", Bull. Chem. Soc. Jap., 81, 1274-1281 (2008).

  3. K. Suzuki, M. Shiga, and M. Tachikawa, "Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on 4th order Trotter expansion", J. Chem. Phys., 129, 144310 (8pages) (2008).

  4. T. Takayanagi, T. Yoshikawa, A. Kakizaki, M. Shiga, and M. Tachikawa, "Molecular dynamics simulations of small glycine-(H2O)n (n = 2-7) clusters on semiempirical PM6 potential energy surfaces", J. Mol. Structure (Theochem), 869, 29-36 (2008).

  5. J. Koseki, R. Maezono, M. Tachikawa, M. D. Towler, and R. J. Needs, "Quantum Monte Carlo study of porphyrin transition metal complexes", J. Chem. Phys., 128, 085103 (5pages) (2008).

  6. M. Yamamoto, M. Suzuki, M. Tachikawa, A. Fujishima, T. Miyazaki, H. Hisamitsu, K. Kojima, and Y. Kadoma, "Film Formation from Mixed Solutions of 1,3,5-Triazine-2,4-dithione and Phosphate onto Au, Ag, and Cu Substrates", J. Phys. Chem. C, 112, 6914-6923 (2008).

  7. T. Ishimoto, M. Tachikawa, and U. Nagashima, "Simultaneous analytical optimization of variational parameters in Gaussian-type functions with full configuration interaction of multi-component molecular orbital method by elimination of translational and rotational methods: Application to isotopomers of the hydrogen molecule", J. Chem. Phys., 128, 164118 (9pages) (2008).

  8. H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa, "Geometric Isotope Effect on the N2H7+ Cation and N2H5- Anion by Ab Initio Path Integral Molecular Dynamics Simulation", ChemPhysChem (Communication), 9, 383--387 (2008).

  9. Y. Maruyama, K. Hongo, M. Tachikawa, Y. Kawazoe, and H. Yasuhara, "Ab initio interpretation of Hund's rule for the methylene molecule: Variational optimization of its molecular geometries and energy component analysis", Int. J. Quant. Chem., 108, 731--743 (2008).

  10. T. Ishimoto, M. Tachikawa, and U. Nagashima, "Analytical optimization of exponent values in protonic and deuteronic Gaussian-type functions by elimination of translational and rotational motions from multi-component molecular orbital scheme", Int. J. Quant. Chem., 108, 472--481 (2008).

2007

  1. S. Yokojima, K. Ryuo, M. Tachikawa, T. Kobayashi, K. Kanda, S. Nakamura, T. Ebisuzaki, T. Fukaminato, and M. Irie, "Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye", Physica E, 40, 301--305 (2007).

  2. M. Tachikawa, "The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography", J. Phys. Condensed Matter, 19, 365235 (7 pages) (2007).

  3. R. J. Buenker, H. -P. Liebermann, L. Pichl, M. Tachikawa, and M. Kimura, "Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule", J. Chem. Phys., 126, 104305 (7 pages) (2007).

  4. Y. Itou, S. Mori, T. Udagawa, M. Tachikawa, T. Ishimoto, and U. Nagashima, "Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from (Z)-1,3-pentadiene", J. Phys. Chem. A, 111, 261--267 (2007).

  5. A. Hayashi, M. Shiga, and M. Tachikawa, "H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation", Molecular Simulation, 33, 185-188 (2007).

  6. M. Shiga and M. Tachikawa, "Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation", Molecular Simulation, 33, 171-184 (2007).

2006

  1. T. Udagawa and M. Tachikawa, "H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory", J. Chem. Phys., 125, 244105 (9 pages) (2006).

  2. T. Kuchitsu, M. Tachikawa, and M. Shiga, "Attosecond electron dynamics with linear combination of floating gaussian type basis function", Chem. Phys. Lett., 433, 193--198 (2006).

  3. A. Hayashi, M. Shiga, and M. Tachikawa, "H/D isotope effect on the dihydrogen bond of NH4+･･･BeH2 by ab initio path integral molecular dynamics simulation", J. Chem. Phys., 125, 204309 (9 pages) (2006).

  4. T. Ishimoto, M. Tachikawa, and U. Nagashima, "Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons", J. Chem. Phys., 125, 144103 (8 pages) (2006).

  5. N. Takahashi, T. Shinno, M. Tachikawa, T. Yuzawa, and H. Takahashi, "Time-resolved resonance Raman, time-resolved UV-visible absorption and DFT calculation study on photo-oxidation of the reduced form of nicotinamide adenine dinucleotide", J. Raman Spectroscopy, 37, 283--290 (2006).

  6. T. Udagawa, T. Ishimoto, H. Tokiwa, M. Tachikawa, and U. Nagashima, "Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method", J. Phys. Chem. A, 110, 7279--7285 (2006).

  7. R. J. Buenker, H.-P. Liebermann, M. Tachikawa, L. Pichl, and M. Kimura, "Multireference CI study of the potential curves and properties of positronic complexes of alkali hydrides", Nuclear Instruments and Methods in Physics Research B, 247, 47--51 (2006).

  8. T. Ishimoto, M. Tachikawa, and U. Nagashima, "Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions", Int. J. Quantum Chem., 106, 1465--1476 (2006).

  9. F. A. Gianturco, J. Franz, R. J. Buenker, H.-P. Liebermann, L. Pichl, J.-M. Rost, M. Tachikawa, and M. Kimura, "Positron binding to alkali-metal hydrides: role of molecular vibrations", Phys. Rev. A, 73, 022705 (9 pages) (2006).

  10. T. Ishimoto, M. Tachikawa, and U. Nagashima, "A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules", J. Chem. Phys., 124, 014112 (9 pages) (2006).

2005

  1. L. Pichl, M. Tachikawa, R. J. Buenker, M. Kimura, and J. -M. Rost, "The Effects of Positron Binding and Annihilation Mechanisms in Biomolecules on PET Resolution", IEEE Transactions on Nuclear Science, 52, 2810-2817 (2005).

  2. T. Ishimoto, M. Tachikawa, H. Tokiwa, and U. Nagashima, "Isotope Effect on Hydrogen (Deuterium)-Absorbing Pt Clusters Calculated by the Multi-Component Molecular Orbital Method", J. Phys. Soc. Jpn., 74, 3112-3116 (2005).

  3. M. Tachikawa and M. Shiga, "Geometrical H/D isotope effect on hydrogen bonds in charged water clusters", J. Am. Chem. Soc. (Communication), 127, 11908-11909 (2005).

  4. Y. Maruyama, M. Tachikawa, and S. Kawano, "Ab Initio Study of DNA Double-Strand Breaks by Hydroxyl Radical", JSME Int. J. Ser. B, 48, 196-201 (2005).

  5. R. J. Buenker, H. Liebermann, V. Melnikov, M. Tachikawa, L. Pichl, and M. Kimura, "Positron Binding Energies for Alkali Hydrides", J. Phys. Chem. A, 109, 5956-5964 (2005).

  6. A. Hayashi, M. Shiga, and M. Tachikawa, "Ab initio path integral molecular dynamics simulation study on the dihydrogen bonds of NH4+･･･BeH2", Chem. Phys. Lett., 410, 54-58 (2005).

  7. M. Gotoh, M. Tachikawa, K. Ryuo, K. Sasagane, K. Suzuki, K. Mori, and S. Nakamura, "The First and Second Derivative Matrices in the Random Phase Approximation Scheme by using the Lagrangian Technique", Int. J. Quantum Chem., 105, 225-231 (2005).

  8. T. Ishimoto, M. Tachikawa, H. Tokiwa, and U. Nagashima, "Kinetic and geometrical isotope effects in hydrogen-atom transfer reaction, as calculated by the multi-component molecular orbital method", Chem. Phys., 314, 231-237 (2005).

  9. M. Tachikawa and M. Shiga, "Ab initio path integral simulation study on 16O/18O isotope effect in water and hydronium ion", Chem. Phys. Lett., 407, 135-138 (2005).

  10. M. F. Shibl, M. Tachikawa, and O. Kuhn, "The Geometric (H/D) Isotope Effect in Porphycene: Grid-Based Born-Oppenheimer Vibrational Wavefunctions versus Multi-Component Molecular Orbital Theory", Phys. Chem. Chem. Phys., 7, 1368-1373 (2005).

  11. M. Tachikawa and M. Shiga, "Ab initio path integral study on isotope effect of ammonia molecule", J. Theor. and Computational Chem. (APCTCC special issue), 4, 49-58 (2005).

  12. Yukiumi Kita, K. Wako, I. Okada, and M. Tachikawa, " Ab initio Calculations of Intermolecular Interaction Potentials of Fullerene-fragments Systems", J. Theor. and Computational Chem. (APCTCC special issue), 4, 175-181 (2005).

  13. R. Ishiwatari and M. Tachikawa, "Unrestricted density functional study on the adsorption of hydrogen molecule on nickel surface", J. Mol. Structure, 735, 383-387 (2005).

  14. N. Shimizu, S. Kawano, and M. Tachikawa, "Electron Correlated and Density Functional Studies on Hydrogen-Bonded Proton Transfer in Adenine-Thymine Base Pair of DNA", J. Mol. Structure, 735, 243-248 (2005).

2004

  1. M. Tachikawa, R. J. Buenker, and M. Kimura, "Geometry relaxation effects for molecules as a result of binding with a positron", J. Chem. Phys., 121, 9191-9192 (2004).

  2. M. Tachikawa, "A Density Functional Study on Hydrated Clusters of Orthoboric Acid, B(OH)3(H2O)n (n=1-5)", J. Mol. Structure (Theochem), 710, 139-150 (2004).

  3. T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, and U. Nagashima, "Isotope Effect in Hydrogen/Deuterium-Absorbing Pd Nanoparticles Revealed by X-ray Powder Diffraction and by a Multi-Component MO Method", J. Phys. Soc. Jpn., 73, 1775-1780 (2004).

  4. M. Tachikawa and M. Shiga, "Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation", J. Chem. Phys., 121, 5985-5991 (2004).

  5. T. Udagawa, T. Ishimoto, H. Tokiwa, M. Tachikawa, and U. Nagashima, "The geometrical isotope effect of C-H…O type hydrogen bonds revealed by multi-component molecular orbital calculation", Chem. Phys. Lett., 389, 236-240 (2004).

2003

  1. M. Tachikawa, R. J. Buenker, and M. Kimura, "Bound states of positron with urea and acetone molecules using configuration interaction ab initio molecular orbital approach", J. Chem. Phys., 119, 5005-5009 (2003).

  2. M. Tachikawa, "Multi-component molecular orbital study of isotope effects on lithium hydride molecules with the configuration interaction scheme", J. Mol. Structure (Theochem), 630, 75-79 (2003).

  3. T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, and U. Nagashima, "Analysis of isotope effect of hydrogen-absorbing Pd ultra-fine particle by X-ray powder diffraction and first principle multi-component MO Calculation", Chem. Phys. Lett., 372, 503-507 (2003).

  4. M. Shiga and M. Tachikawa, "Ab initio path integral study of isotope effect of hydronium ion", Chem. Phys. Lett., 374, 229-234 (2003).

2002

  1. M. Tachikawa, "Multi-component molecular orbital theory for electrons and nuclei including many-body effect with full configuration interaction treatment: isotope effects on hydrogen molecules", Chem. Phys. Lett., 360, 494-500 (2002).

  2. M. Tachikawa, A. Kawai, and T. Ebisuzaki, "Application of a Special-Purpose Computer MDM for the First-Principles Calculation", 6th World Multiconference on Systemics, Cybernetics, and Informatics, SCI2002, 518-521 (2002).

  3. M. Tachikawa, T. Ishimoto, H. Tokiwa, H. Kasatani, and K. Deguchi, "First-principle calculation on isotope effect in KH2PO4 and KD2PO4 of hydrogen-bonded dielectric materials. Approach with dynamic extended molecular orbital method", Ferroelectrics, 268, 3-9 (2002).

  4. M. Tachikawa, I. Shimamura, R. J. Buenker, and M. Kimura, "Positron binding by molecules", Nuclear Instruments and Methods in Physics Research B, 192, 40-41 (2002).

  5. M. Tachikawa, "Isotope effect and cluster size dependence for water and hydrated hydrogen halide clusters: multi-component molecular orbital approach", Mol. Phys., 100, 881-901 (2002).

2001

  1. M. Tachikawa, "Simultaneous optimization of Gaussian type function exponents for electron and positron with full-CI wavefunction - application to ground and excited states of positronic compounds with multi-component molecular orbital approach", Chem. Phys. Lett., 350, 269-276 (2001).

  2. M. Tachikawa and M. Shiga, "Evaluation of atomic integrals for hybrid Gaussian type and plane-wave basis functions via the McMurchie-Davidson recursion formula", Phys. Rev. E, 64, 056706, (2001).

  3. M. Shiga, M. Tachikawa, and S. Miura, "A unified scheme for ab-initio molecular orbital theory and path integral molecular dynamics", J. Chem. Phys., 115, 9149-9159 (2001).

  4. Y. Kayaki, H. Tsukamoto, M. Kaneko, I. Shimizu, A. Yamamoto, M. Tachikawa, and T. Nakajima, "Experimental and Theoretical Studies on the Course of CO Insertion into Pt-C and Pd-C Bonds in Neutral and Cationic Complexes, [MR(Cl){P(CH3)3}2] and [MR{P(CH3)3}2(s)]+ BF4- (M = Pt, Pd, R = CH3, C6H5, s = coordinated solvent)", J. Organometallic Chemistry, 622, 199-209 (2001).

2000

  1. M. Shiga, M. Tachikawa, and S. Miura, "Ab-initio Molecular Orbital Calculation Considering the Quantum Mechanical Effect of Nuclei by Path Integral Molecular Dynamics", Chem. Phys. Lett., 332, 396-402 (2000).

  2. M. Tachikawa and Y. Osamura, "Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis", Theor. Chem. Acc., 104, 29-39 (2002).

  3. M. Tachikawa, K. Sasagane, and Y. Osamura, "Calculation of Polarizabilities Using the Full-CI Fully Variational Molecular Orbital Method", Nonlinear Optics, 26, 43-50 (2000).

  4. M. Tachikawa and Y. Osamura, "Simultaneous optimization of exponents, centers of Gaussian-type basis functions, and geometry with full-configuratin interaction wave function: Application to the ground and excited states of hydrogen molecule", J. Chem. Phys., 113, 4942-4950 (2000).

1999

  1. M. Tachikawa, K. Taneda, and K. Mori, "Simultaneous optimization of GTF exponents and their centers with fully variational treatment of Hartree-Fock molecular orbital calculation", Int. J. Quantum Chem., 75, 497-510 (1999).

  2. M. Tachikawa, K. Mori, and Y. Osamura, "Isotope effect of hydrated clusters of hydrogen chloride, HCl(H2O)n and DCl(H2O)n (n=0-4): application of dynamic extended molecular orbital method", Mol. Phys., 96, 1207-1215 (1999).

  3. M. Ishida, M. Tachikawa, H. Tokiwa, K. Mori, and A. Ishii, "First principles calculation for hydrogen/positronium adsorption on an Si(111) surface using the dynamical extended molecular orbital method", Surface Science, 438, 47-57 (1999).

1998

  1. M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, "An extension of ab initio molecular orbital theory to nuclear motion", Chem. Phys. Lett., 290, 437-442 (1998).

  2. M. Tachikawa, K. Mori, K. Suzuki, and K. Iguchi, "Full Variational Molecular Orbital Method: Application to the Positron-Molecule Complexes", Int. J. Quantum Chem., 70, 491-591 (1998).

    1. H. Takahashi, Y. Watanabe, M. Sakai, and M. Tachikawa, "Photoinduced Intramolecular Hydrogen Transfer Reaction of Ortho-nitrobenzyl Compounds", Laser Chemistry, 9, 1-6 (1998).

1997

  1. M. Watanabe, M. Tachikawa, and T. Osaka, "On the possibility of hydrogen intercalation of graphite-like carbon materials -- electrochemical and molecular orbital studies", Electrochimica Acta., 17, 2707-2717 (1997).

1996

  1. H. Wako, M. Tachikawa, and A. Ogawa, "A comparative study of dynamic structures between phage 434 Cro and repressor proteins by normal mode analysis", Proteins, 26, 72-80 (1996).

  2. T. Saito, M. Tachikawa, C.Ohe, K. Iguchi, and K. Suzuki, "Binding energy of PsCH3 system by quantum Monte Carlo and ab initio molecular orbital calculations", J. Phys. Chem., 100, 6057-6060 (1996).

1995

  1. M. Tachikawa, H. Sainowo, K. Iguchi, and k. Suzuki, "Ab initio calculation of [OH-;e+] system with consideration of electron correlation", J. Chem. Phys., 101, 5925-5928 (1995).

  2. M. Tachikawa, K. Suzuki, and K. Iguchi, "Intermolecular Interaction Energy of CH4 Trimer by Symmetry-Adapted Perturbation Theory", Structural Chemistry, 6, 287-292 (1995).

1994

  1. M. Tachikawa and K. Iguchi, "Nonadditivity effects in the molecular interactions of H2O and HF trimers by the symmetry-adapted perturbation theory", J. Chem. Phys., 101, 3062-3072 (1994).

  2. M. Tachikawa, K. Suzuki, K. Iguchi, and T. Miyazaki, "The spherical expansion of H2 dimer interaction energy by double symmetry-adapted perturbation theory", Molecular Simulation, 12, 291-298 (1994).

  3. M. Tachikawa, K. Suzuki, K. Iguchi, and T. Miyazaki, "Symmetry-adapted perturbation theory of the intramonomer correlation effects in intermolecular forces", J. Chem. Phys., 100, 1995-2009 (1994).

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