Publication

I. Publication List

[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. in press (2012).

[117] 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. in press (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 in press (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).

Ⅱ. Proceeding

[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).

Ⅲ. 総説・解説記事

[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. xx , xxx (2011). (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. xx , xxx (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)