Publication List
[2020]
[222]  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, in press (2020). DOI:

[221]  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., in press (2020). DOI:

[220]  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., in press (2020). DOI:

[219]  Kazuaki Kuwahata and Masanori Tachikawa,
"Nuclear quantum effect on the geometry of NH4+(H2O)",
B. Chem. Soc. Jap., in press (2020). DOI: 10.1246/bcsj.20200120

[218]  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). DOI: 10.1021/acs.jpcc.0c02416

[217]  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

[216]  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

[215]  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

[214]  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., e26179 (2020). DOI: 10.1002/qua.26179

[213]  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

[212]  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 (xx pages) (2020). DOI: 10.1016/j.cplett.2020.137091

[211]  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

[2019]
[210]  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 (2019). DOI: 10.1021/acsami.9b18784

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

[208]  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

[207]  Yutaro Sugiura, Kento Suzuki, 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 (10pages) (2019). DOI: 10.1140/epjd/e2019-100147-y

[206]  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

[205]  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., e25895 (2019). (Cover Image) DOI: 10.1002/qua.25895

[204]  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

[203]  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

[202]  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

[201]  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

[2018]
[200]  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

[199]  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

[198]  Y.-Y. Zhan, T. Kojima, T. Koide, M. Tachikawa, and S. 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

[197]  Y.-Y. Zhan, N. Tanaka, Y. Ozawa, T. Kojima, T. Mashiko, U. Nagashima, M. Tachikawa, and S. Hiraoka,
"Importance of Molecular Meshing for the Stabilization of Solvophobic Assemblies"
J. Org. Chem., 83, 5132-5137 (2018). DOI: 10.1021/acs.joc.8b00495

[196]  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

[195]  R. Harada, T. Mashiko, M. Tachikawa, S. Hiraoka, and Y. 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

[194]  N. Tanaka, Y.-Y. Zhan, Y. Ozawa, T. Kojima, T. Koide, T. Mashiko, U. Nagashima, M. Tachikawa, and S. Hiraoka,
"Semi-quantitative Evaluation of Molecular Meshing by Surface Analysis with Varying Probe Radii"
Chem. Commun., 54, 3335-3338 (2018). (selected as Back Cover) DOI: 10.1039/c8cc00695d

[193]  Y.-Y. Zhan, K. Ogata, T. Kojima, T. Koide, K. Ishii, T. Mashiko, M. Tachikawa, S. Uchiyama, and S. Hiraoka,
"Hyperthermostable Cube-shaped Assembly in Water",
Communications Chemistry, 1, 14 (2018). DOI: 10.1038/s42004-018-0014-2

[192]  Hiroyuki 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

[191]  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

[190]  Tsutomu Kawatsu and Masanori Tachikawa,
"The quantum fluctuations of the fullerene cage modulate the internal magnetic environment",
Phys. Chem. Chem. Phys., 20, 1673-1684 (2018). DOI: 10.1039/C7CP06401B

[189]  Kento Suzuki, Toshiyuki Takayanagi, Yukiumi Kita, Masanori Tachikawa, 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

[2017]
[188]  S. Kai, V. Marti-Centelles, Y. Sakuma, T. Mashiko, T. Kojima, U. Nagashima, M. Tachikawa, P. J. Lusby, and S. Hiraoka,
       "Quantitative Analysis of Self-Assembly Process of a Pd2L4 Cage Consisting of Rigid Ditopic Ligands",
       Chem. Eur. J., 24, 663-671 (2017). DOI: 10.1002/chem.201704285

[187]  S. Kai, Y. Sakuma, T. Mashiko, T. Kojima, M. Tachikawa, and S. 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

[186]  N. Kungwan, C. Ngaojampa, Y. Ogata, T. Kawatsu, Y. Oba, Y. Kawashima, and M. 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

[185]  T. Takayanagi, K. Suzuki, T. Yoshida, Y. Kita, and M. 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: http://dx.doi.org/10.1016/j.cplett.2017.03.025

[184]  K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, and M. 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: http://dx.doi.org/10.1016/j.cplett.2017.02.073

[183]  Chanisorn Ngaojampa, Tsutomu Kawatsu, Yuki Oba, Nawee Kungwan, and M. 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

[182]  T. Udagawa, K. Sugiura, K. Suzuki, and M. 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

[181]  T. Mashiko, S. Hiraoka, U, Nagashima, and M. 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

[180]  Y. Kita and M. Tachikawa,
       "Effects of vibrational anharmonicity and inter-mode couplings on the binding energy of a positron to molecules",
       J. of Phys. : Conf. Series, 791, 012015 (5pages) (2017). DOI: 10.1088/1742-6596/791/1/012015

[2016]
[179]  T. Udagawa and M. 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: http://dx.doi.org/10.1063/1.4966162

[178]  K. Yamamoto, Y. Kanematsu, U. Nagashima, A. Ueda, H. Mori, and M. 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

[177]  Y. Hamada, Y. Kanematsu, and M. Tachikawa,
       "QM/MM Study on Sialyltransferase Reaction Mechanism",
       Biochemistry, 55, 5764-5771 (2016). DOI: 10.1021/acs.biochem.6b00267

[176]  M. Narukawa-Nara, A. Nakamura, K. Kikuzato, Y. Kakei, A. Sato, Y. Mitani, Y. Yamasaki-Kokudo, T. Ishii, KI. Hayashi, T. Asami, T. Ogura, S. Yoshida, S. Fujioka, T. Kamakura, T. Kawatsu, M. Tachikawa, K. Soeno, and Y. 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

[175]  Y. Oba, T. Kawatsu, and M. 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: http://dx.doi.org/10.1063/1.4960077

[174]  Y. Ogata, T. Kawatsu, and M. 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

[173]  M. Nummela, H. Raebiger, D. Yoshida, and M. Tachikawa,
       "Positron Binding Properties of Glycine and Its Aqueous Complexes",
       J. Phys. Chem. A, 120, 4037-4042 (2016). DOI: 10.1021/acs.jpca.6b01780

[172]  Y. Kanematsu, Y. Takano, and M. Tachikawa,
       "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

[171]  Y. Takeda, Y. Kita, and M. 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

[170]  Y. Oba, T. Kawatsu, and M. Tachikawa,
       "Thermal Dependence on Structures of Muoniated and Hydrogenated Acetone Radicals",
       AIP Conf. Proc., 1790, 020022 (4pages) (2016). DOI: 10.1063/1.4968648

[169]  M. Hashimoto, T. Ishimoto, M. Tachikawa, and T. 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

[168]  Y. Kanematsu, H. Kamikubo, M. Kataoka, and M. 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]
[167]  M. Tachikawa,
       "Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach",
       AIP Conf. Proc., 1702, 090038 (4pages) (2015). DOI: 10.1063/1.4938847

[166]  Y. Kanematsu, Y. Kamiya, K. Matsuo, K. Gekko, K. Kato, and M. Tachikawa,
       "Isotope effect on the circular dichroism spectrum of methyl α-D-glucopyranoside in aqueous solution",
       Scientific Report, 5, 17900 (5pages) (2015). DOI: 10.1038/srep17900

[165]  Y. Ogata, Y. Kawashima, K. Takahashi, and M. 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

[164]  T. Udagawa, K. Suzuki, and M. 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

[163]  S. Watanabe, Y. Ogata, T. Kawatsu, Y. Kawashima, and M. Tachikawa,
       "Effects of monohydration on an adenine-thymine base pair",
       Theor. Chem. Acc., 134, 84 (12 pages) (2015).

[162]  T. Udagawa and M. 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

[161]  Y. Kanematsu and M. 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

[160]  T. Udagawa and M. 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

[159]  K. Egashira, Y. Yamada, Y. Kita, and M. Tachikawa,
       "Ferromagnetic spin coupling in the chromium dimer cation: Measurements by photodissociation spectroscopy combined with coupled-cluster calculations",
       J. Chem. Phys., 142, 054309 (4pages) (2015). DOI: 10.1063/1.4907197

[2014]
[158]  Y. Kanematsu and M. 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 (8pages) (2014). DOI: 10.1063/1.4900987

[157]  Y. Ogata, Y. Kawashima, K. Takahashi, and M. Tachikawa,
       "Is the structure of hydroxide dihydrate OH-(H2O)2? : An ab initio path integral molecular dynamics study",
       Theor. Chem. Acc., 134, 1587-1582 (2014). DOI: 10.1007/s00214-014-1587-1

[156]  N. Kungwana, Y. Ogata, S. Hannongbua, and M. 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

[155]  T. Udagawa, T. Ishimoto, and M. 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

[154]  M. Tachikawa,
       "Positron-attachment to acetonitrile, acetaldehyde, and acetone molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach",
       J. Phys.: Conf. Ser., 488, 012053 (7pages) (2014). DOI: 10.1088/1742-6596/488/1/012053

[153]  T. Mashiko, K. Yamada, S. Hiraoka, U. Nagashima, and M. Tachikawa,
       "Molecular dynamics simulations of self-assembled nanocubes in methanol",
       Mol. Sim., 41, 845-849 (2014). DOI: 10.1080/08927022.2014.940523

[152]  K. Yamada, Y. Kawashima, and M. 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

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

[150]  T. Oyamada and M. Tachikawa,
       "Multi-component molecular orbital study on positron attachment to alkali-metal hydride molecules: nature of chemical bonding and dissociation limits in [LiH; e+]",
       Eur. Phys. J. D, (2014) in press.

[149]  T. Udagawa, T. Tsuneda, and M. Tachikawa,
       "Electron-nucleus correlation functional for multicomponent density-functional theory",
       Phys. Rev. A, 89, 052519 (5pages) (2014). DOI: 10.1103/PhysRevA.89.052519

[148]  Y. Kanematsu and M. 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 (7pages) (2014). DOI: 10.1063/1.4872006

[147]  K. Yamada, Y. Kawashima, and M. 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). DOI: 10.1021/ct500027z

[146]  Y. Kita and M. 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

[145]  Y. Yamada, Y. Kita, M. Tachikawa, M. Towler, and R. 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

[144]  Y. Oba and M. 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). DOI: 10.1002/qua.24641

[143]  Y. Kawashima and M. 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

[142]  T. Udagawa and M. 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). DOI: 10.1002/jcc.23505

[141]  K. Yamada, Y. Kawashima, and M. 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).

[2013]
[140]  T. Mashiko, K. Yamada, T. Kojima, S. Hiraoka, U. Nagashima, and M. Tachikawa,
       "Molecular dynamics and principal components analysis for a self-assembled nanocube in aqueous solution",
       Chem. Lett. 43, 366-368 (2013).

[139]  Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. Yan,
       "Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations",
       Chem. Phys. 426, 38-47 (2013).

[138]  Y. Ogata, M. Daido, Y. Kawashima, and M. 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).

[137]  K. Koyanagi, Y. Takeda, T. Oyamada, Y. Kita, and M. 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).

[136]  K. Koyanagi, Y. Kita, Y. Shigeta, and M. Tachikawa,
       "Binding of a Positron to Nucleic Base Molecules and Their Pairs",
       ChemPhysChem (Communication), 14, 3458-3462 (2013).

[135]  M. Daido, Y. Kawashima, and M. Tachikawa,
       "Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of base pairs",
       J. Comput. Chem., 34, 2403-2411 (2013).

[134]  Y. Kawashima, K. Suzuki, and M. 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).

[133]  M. Takahashi, J. Koseki, Y. Kita, Y. Kawashima, and M. 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).

[132]  T. Udagawa, T. Ishimoto, and M. 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).

[131]  K. Suzuki, M. Tachikawa, and M. Shiga,
       "Temperature dependence on the structure of Zundel cation and its isotopomers",
       J. Chem. Phys., 138, 184307 (7pages) (2013).

[130]  Y. Kawashima and M. 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).

[129]  K. Koyanagi, Y. Kita, K. Sato, Y. Kobayashi, and M. Tachikawa,
       "Quantum Chemical Investigation of the Doppler Broadening of Positron Annihilation Radiation Spectra in Polymers",
       Chin. J. Phys. 52, 1205-1217 (2013).

[128]  Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. 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).

[127]  T. Ishimoto and M. Tachikawa
,        "Theoretical analysis of phase transition temperature of hydrogen-bonded dielectric materials induced by H/D isotope effect",
       Progress in Theoretical Chemistry and Physics , B27, 303-329 (2013).

[126]  A. Koizumi, M. Tachikawa, and M. Shiga,
       "Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters ",
       Chem. Phys. 419, 44-49 (2013).

[125]  Q. Wang, K. Suzuki, U. Nagashima, M. Tachikawa, and S. 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 (10pages) (2013).

[124]  Y. Kita, H. Kamikubo, M. Kataoka, and M. 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).

[123]  Y. Yamada, K. Hongo, K. Egashira, Y. Kita, U. Nagashima, and M. Tachikawa,
       "Gold-standard coupled-cluster study of the ground-state chromium dimer cation",
       Chem. Phys. Lett. 555, 84-86 (2013).

[2012]
[122]  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).

[121]  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).

[120]  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).

[119]  J. Koseki, Y. 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).

[118]  K. Koyanagi, Y. 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).

[117]  M. Hatakeyama, T. Mashiko, H. Hazama, K. Awazu, and M. 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 (2012).

[116]  M. Tachikawa, Y. 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).

[115]  K. Koyanagi, Y. 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).

[114]  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]
[113]  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).

[112]  J. Koseki, Y. 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).

[111]  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).

[110]  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).

[109]  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).

[108]  Y. 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).

[107]  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).

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

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

[104]  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).

[103]  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).

[102]  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).

[101]  Y. 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).

[100]  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).

[99]  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).

[98]  M. Tachikawa, Y. 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).

[97]  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]
[96]  Y. 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).

[95]  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).

[94]  Y. 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).

[93]  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).

[92]  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).

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

[90]  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)

[89]  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)

[88]  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]
[87]  Y. 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).

[86]  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).

[85]  Y. 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).

[84]  Y. 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).

[83]  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).

[82]  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).

[81]  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).

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

[79]  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).

[78]  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).

[77]  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]
[76]  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).

[75]  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).

[74]  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).

[73]  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).

[72]  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).

[71]  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).

[70]  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).

[69]  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).

[68]  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).

[67]  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]
[66]  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).

[65]  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).

[64]  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).

[63]  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).

[62]  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).

[61]  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]
[60]  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).

[59]  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).

[58]  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).

[57]  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).

[56]  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).

[55]  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).

[54]  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).

[53]  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).

[52]  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).

[51]  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]
[50]  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).

[49]  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).

[48]  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).

[47]  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).

[46]  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).

[45]  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).

[44]  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).

[43]  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).

[42]  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).

[41]  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).

[40]  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).

[39]  Y. 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).

[38]  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).

[37]  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]
[36]  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).

[35]  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).

[34]  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).

[33]  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).

[32]  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]
[31]  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).

[30]  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).

[29]  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).

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

[2002]
[27]  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).

[26]  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).

[25]  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).

[24]  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).

[23]  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]
[22]  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).

[21]  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).

[20]  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).

[19]  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]
[18]  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).

[17]  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).

[16]  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).

[15]  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]
[14]  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).

[13]  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).

[12]  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]
[11]  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).

[10]  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).

[9]  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]
[8]  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]
[7]  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).

[6]  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]
[5]  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).

[4]  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]
[3]  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).

[1]  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).

Proceeding
[8]  T. Udagawa, K. Suzuki, and M. Tachikawa,
       "A multicomponent QM study of H2 dissociation on small alminum cluster",
       Procedia Computer Science 108C, 2275-2281 (2017).

[7]  Y. Kita and M. Tachikawa,
       "The Effect of Molecular Vibrations on the Binding of a Positron to Polyatomic Molecules",
       Recent Progress in Quantum Monte Carlo (ACS Symposium Series, eBooks) Chapter 4, 63-75 (2016). DOI:10.1021/bk-2016-1234.ch004

[6]  T. Udagawa, T. Tsuneda, and M. Tachikawa,
       "Development of Colle-Salvetti type electron-nucleus correlation functional for MC_DFT",
       AIP Conference Proceedings 1702, 090065 (2015).

[5]  Y. Kita and M. Tachikawa,
       "Quantum Monte Carlo study of the binding of a positron to polar molecules",
       Advances in Quantum Monte Carlo (ACS Symposium Series 1094) 157-173 (2012).

[4]  Y. Kita and M. Tachikawa,
       "Quantum Monte Carlo study of the binding of a positron to polar molecules",
       Advances in Quantum Monte Carlo (2011) in press.

[3]  Y. Kita, R. Maezono, and M. Tachikawa,
       "Multi-Component Quantum Monte Carlo Study on the Positron-Molecular Compounds",
       Lecture Series on Computer and Computational Sciences and Engineering 7, 1498-1501 (2006).

[2]  A. Hayashi, M. Shiga, and M. Tachikawa,
       "H/D isotope effect on the lithium bond cluster by ab initio path integral molecular dynamics simulation",
       Lecture Series on Computer and Computational Sciences and Engineering 7, 1098-1101 (2006).

[1]  M. Shiga and M. Tachikawa,
       "Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method",
       Lecture Series on Computer and Computational Sciences and Engineering 7, 1149-1152 (2006).

総説・解説記事
[17]  増子貴子，平岡秀一，長嶋雲兵，立川仁典,
       「歯車状両親媒性分子からなるナノキューブの置換基効果と溶媒効果の理論的研究」
       J. Comput. Chem. Jpn., 17, 31-37 (2018). (in Japanese) DOI: 10.2477/jccj.2018-0010

[16]  飯沼裕美, 大場優生，河村成肇，高妻孝光，菅原洋子，高柳敏幸, 立川仁典,
       「新しい量子ビーム・ミュオン分光と理論的アプローチ」
       J. Comput. Chem. Jpn., 16, A12-A17 (2017). (in Japanese)

[15]  川島雪生, 澤田啓介, 中嶋隆人, 立川仁典,
       「酢酸−リン酸アニオンクラスターの分子間水素結合における核の量子揺らぎの効果に関する理論的研究」
       J. Comput. Chem. Jpn. 「量子水素の科学」特集号, 15, 203-209 (2016). (in Japanese)

[14]  木下郁雄, 北幸海, 立川仁典, 橘勝,
       「カーボンナノウォールの電子状態と水素吸着」
       J. Comput. Chem. Jpn. 「量子水素の科学」特集号, 15, 177-183 (2016). (in Japanese)

[13]  宇田川太郎, 常田貴夫, 立川仁典,
       「多成分密度汎関数のための電子-核相関汎関数の開発」
       J. Comput. Chem. Jpn. 「量子水素の科学」特集号, 15, 143-147 (2016). (in Japanese)

[12]  立川仁典,
       「特集「量子水素の科学」に寄せて」
       J. Comput. Chem. Jpn. 「量子水素の科学」特集号, 15 , A51 (2016). (in Japanese)

[11]  立川仁典, 北幸海, 小山田隆行,
       「原子・分子の陽電子束縛機構と対消滅機構解明のための高精度第一原理計算 (Accurate ab initio calculation for the elucidation of the mechanism of positron binding and pair-annihilation in atoms and molecules)」
       陽電子科学, 7, 1-11 (2016). (in Japanese)

[10]  立川仁典, 北幸海,
       「Fixed-node quantum Monte Carlo for molecule」
       巨大分子系の計算化学, 34-38 (2012). (in Japanese)

[9]  立川仁典, 北幸海,
       「陽電子束縛化合物の第一原理計算」
       日本物理学会誌 , vol. 67 , No. 1, 33-36 (2012). (in Japanese)

[8]  立川仁典, 北幸海,
       「新しい分子物理化学の確立―ポジトロニクス（陽電子技術）にむけて」
       化学（最新のトピックス）, vol. 66 , No. 6, 68-69 (2011). (in Japanese)

[7]  T. Ishimoto, M. Tachikawa, and U. Nagashima,
       "Review of multi-component molecular orbital method for direct treatment of nuclear quantum effect",
       Int. J. Quant. Chem. 109, 2677-2694 (2009).

[6]  T. Udagawa and M. Tachikawa,
       "Review of Multi-component Molecular Orbital Theory"
       (Progress in Quantum Chemistry Research, NOVA Science Publishers,Ed. Erik O. Hoffman), 123-162 (2007).

[5]  立川仁典,　季村峯生, L. Pichl,
       「陽電子の分子への付着過程：PET(陽電子断層撮影法)の基礎として」
       日本物理学会誌 , vol.62 , 622-626 (2007). (in Japanese)

[4]  立川仁典,　季村峯生, L. Pichl,
       「陽電子と分子の結合と高精度PETスキャン」
       現代化学　（東京化学同人) , vol. 414, 44-50 (2005). (in Japanese)

[3]  立川仁典,　
       「水素系量子シミュレーション技術の構築」
       化学工業　（化学工業社) , vol. 56, 400-407 (2005). (in Japanese)

[2]  M. Tachikawa, I. Shimamura, R. J. Buenker, and M. Kimura,
       "Bound states of positron with molecules"
       (New directions in Antimatter Chemistry and Physics, Chapter 23, pp437-450, Kluwer Academic Publishers. C. M. Surko and F. A. Gianturco eds. 2001).

[1]  季村峯生, 立川仁典,　平尾公彦,
       「陽電子と分子の相互作用と衝突過程--陽電子は分子と結合するか？--」
       現代化学　（東京化学同人) , vol. 360, 16-22 (2001). (in Japanese)