| Intrinsic reaction coordinate: Calculation, bifurcation, and automated search S Maeda, Y Harabuchi, Y Ono, T Taketsugu, K Morokuma International Journal of Quantum Chemistry 115 (5), 258-269, 2015 | 378 | 2015 |
| Implementation and performance of the artificial force induced reaction method in the GRRM17 program S Maeda, Y Harabuchi, M Takagi, K Saita, K Suzuki, T Ichino, Y Sumiya, ... Journal of Computational Chemistry 39 (4), 233-251, 2018 | 199 | 2018 |
| Ab initio study of Xe adsorption on graphene L Sheng, Y Ono, T Taketsugu The Journal of Physical Chemistry C 114 (8), 3544-3548, 2010 | 61 | 2010 |
| Visualization of the intrinsic reaction coordinate and global reaction route map by classical multidimensional scaling T Tsutsumi, Y Ono, Z Arai, T Taketsugu Journal of Chemical Theory and Computation 14 (8), 4263-4270, 2018 | 45 | 2018 |
| Core-structure-dependent luminescence of thiolato-bridged copper (I) cluster complexes K Shimada, A Kobayashi, Y Ono, H Ohara, T Hasegawa, T Taketsugu, ... The Journal of Physical Chemistry C 120 (29), 16002-16011, 2016 | 45 | 2016 |
| Isomerization in Gold Clusters upon O2 Adsorption M Gao, D Horita, Y Ono, A Lyalin, S Maeda, T Taketsugu The Journal of Physical Chemistry C 121 (5), 2661-2668, 2017 | 31 | 2017 |
| Formation of a Pd atomic chain in a hydrogen atmosphere M Kiguchi, K Hashimoto, Y Ono, T Taketsugu, K Murakoshi Physical Review B—Condensed Matter and Materials Physics 81 (19), 195401, 2010 | 29 | 2010 |
| Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO T Takayanagi, H Motegi, Y Taketsugu, T Taketsugu Chemical Physics Letters 454 (1-3), 1-6, 2008 | 29 | 2008 |
| Analyses of trajectory on-the-fly based on the global reaction route map T Tsutsumi, Y Harabuchi, Y Ono, S Maeda, T Taketsugu Physical chemistry chemical physics 20 (3), 1364-1372, 2018 | 28 | 2018 |
| Theoretical study of Ng–NiCO (Ng= Ar, Ne, He) Y Ono, T Taketsugu Chemical physics letters 385 (1-2), 85-91, 2004 | 28 | 2004 |
| Visualization of the dynamics effect: projection of on-the-fly trajectories to the subspace spanned by the static reaction path network T Tsutsumi, Y Ono, Z Arai, T Taketsugu Journal of chemical theory and computation 16 (7), 4029-4037, 2020 | 25 | 2020 |
| Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5 Y Harabuchi, Y Ono, S Maeda, T Taketsugu The Journal of chemical physics 143 (1), 2015 | 25 | 2015 |
| Theoretical prediction of noble-gas compounds: Ng–Pd–Ng and Ng–Pt–Ng Y Taketsugu, T Taketsugu, T Noro The Journal of chemical physics 125 (15), 2006 | 24 | 2006 |
| Theoretical study of Ng–NiN2 (Ng= Ar, Ne, He) Y Ono, T Taketsugu The Journal of chemical physics 120 (13), 6035-6040, 2004 | 24 | 2004 |
| Visualization of reaction route map and dynamical trajectory in reduced dimension T Tsutsumi, Y Ono, T Taketsugu Chemical communications 57 (89), 11734-11750, 2021 | 20 | 2021 |
| Theoretical study of Pt–Ng and Ng–Pt–Ng (Ng= Ar, Kr, Xe) Y Ono, T Taketsugu, T Noro The Journal of chemical physics 123 (20), 2005 | 20 | 2005 |
| Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex H Motegi, A Kakizaki, T Takayanagi, Y Taketsugu, T Taketsugu, M Shiga Chemical Physics 354 (1-3), 38-43, 2008 | 18 | 2008 |
| Theoretical study of the simplest Xe-containing molecule: HXeH T Takayanagi, T Asakura, K Takahashi, Y Taketsugu, T Taketsugu, T Noro Chemical Physics Letters 446 (1-3), 14-19, 2007 | 17 | 2007 |
| Theoretical Study of Chemical Binding of Noble Gas Atom and Transition Metal Complexes: Ng–NiCO, Ng–NiN2, Ng–CoCO (Ng = He–Xe) Y Ono, T Taketsugu Monatshefte für Chemie/Chemical Monthly 136, 1087-1106, 2005 | 16 | 2005 |
| Identification of the matrix shift: A fingerprint for neutral neon complex? Y Taketsugu, T Noro, T Taketsugu The Journal of Physical Chemistry A 112 (5), 1018-1023, 2008 | 15 | 2008 |
