An extension of ab initio molecular orbital theory to nuclear motion M Tachikawa, K Mori, H Nakai, K Iguchi Chemical physics letters 290 (4-6), 437-442, 1998 | 255 | 1998 |
A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics M Shiga, M Tachikawa, S Miura The Journal of Chemical Physics 115 (20), 9149-9159, 2001 | 139 | 2001 |
Multi-component molecular orbital theory for electrons and nuclei including many-body effect with full configuration interaction treatment: Isotope effects on hydrogen molecules M Tachikawa Chemical physics letters 360 (5-6), 494-500, 2002 | 130 | 2002 |
Geometrical H/D isotope effect on hydrogen bonds in charged water clusters M Tachikawa, M Shiga Journal of the American Chemical Society 127 (34), 11908-11909, 2005 | 110 | 2005 |
Full variational molecular orbital method: Application to the positron‐molecule complexes M Tachikawa, K Mori, K Suzuki, K Iguchi International journal of quantum chemistry 70 (3), 491-501, 1998 | 108 | 1998 |
Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect T Ishimoto, M Tachikawa, U Nagashima International Journal of Quantum Chemistry 109 (12), 2677-2694, 2009 | 101 | 2009 |
Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics M Shiga, M Tachikawa, S Miura Chemical Physics Letters 332 (3-4), 396-402, 2000 | 90 | 2000 |
Bound states of positron with urea and acetone molecules using configuration interaction ab initio molecular orbital approach M Tachikawa, RJ Buenker, M Kimura The Journal of chemical physics 119 (10), 5005-5009, 2003 | 88 | 2003 |
Positron binding energies for alkali hydrides RJ Buenker, HP Liebermann, V Melnikov, M Tachikawa, L Pichl, ... The Journal of Physical Chemistry A 109 (26), 5956-5964, 2005 | 84 | 2005 |
H∕ D isotope effect on porphine and porphycene molecules with multicomponent hybrid density functional theory T Udagawa, M Tachikawa The Journal of chemical physics 125 (24), 2006 | 82 | 2006 |
Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule Y Kita, R Maezono, M Tachikawa, M Towler, RJ Needs The Journal of chemical physics 131 (13), 2009 | 80 | 2009 |
Bound states of the positron with nitrile species with a configuration interaction multi-component molecular orbital approach M Tachikawa, Y Kita, RJ Buenker Physical Chemistry Chemical Physics 13 (7), 2701-2705, 2011 | 79 | 2011 |
Simultaneous optimization of Gaussian type function exponents for electron and positron with full-CI wavefunction–application to ground and excited states of positronic … M Tachikawa Chemical physics letters 350 (3-4), 269-276, 2001 | 74 | 2001 |
Positron binding to alkali-metal hydrides: The role of molecular vibrations FA Gianturco, J Franz, RJ Buenker, HP Liebermann, L Pichl, JM Rost, ... Physical Review A 73 (2), 022705, 2006 | 64 | 2006 |
Geometric Isotope Effect of Various Intermolecular and Intramolecular C− H⊙⊙⊙ O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method T Udagawa, T Ishimoto, H Tokiwa, M Tachikawa, U Nagashima The Journal of Physical Chemistry A 110 (22), 7279-7285, 2006 | 61 | 2006 |
Temperature and isotope effects on water cluster ions with path integral molecular dynamics based on the fourth order Trotter expansion K Suzuki, M Shiga, M Tachikawa The Journal of chemical physics 129 (14), 2008 | 60 | 2008 |
The geometric (H/D) isotope effect in porphycene: grid-based Born–Oppenheimer vibrational wavefunctions vs. multi-component molecular orbital theory MF Shibl, M Tachikawa, O Kühn Physical Chemistry Chemical Physics 7 (7), 1368-1373, 2005 | 55 | 2005 |
The geometrical isotope effect of C–H⋯ O type hydrogen bonds revealed by multi-component molecular orbital calculation T Udagawa, T Ishimoto, H Tokiwa, M Tachikawa, U Nagashima Chemical physics letters 389 (4-6), 236-240, 2004 | 50 | 2004 |
Electron-nucleus correlation functional for multicomponent density-functional theory T Udagawa, T Tsuneda, M Tachikawa Physical Review A 89 (5), 052519, 2014 | 49 | 2014 |
Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule RJ Buenker, HP Liebermann, L Pichl, M Tachikawa, M Kimura The Journal of chemical physics 126 (10), 2007 | 48 | 2007 |