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Hokkaido University Collection of Scholarly and Academic Papers >
Showing results 1 to 17 of 17
| Type | Author(s) | Title | Other Titles | Citation | Citation(alt) | Issue Date | | article | Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya | Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au-5 | - | Journal of chemical physics | - | 7-Jul-2015 |
| article (author version) | Tsutsumi, Takuro; Harabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, Tetsuya | Analyses of trajectory on-the-fly based on the global reaction route map | - | Physical chemistry chemical physics | - | 21-Jan-2018 |
| article (author version) | Maeda, Satoshi; Harabuchi, Yu; Takagi, Makito; Taketsugu, Tetsuya; Morokuma, Keiji | Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces | - | Chemical record | - | Oct-2016 |
| article (author version) | Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, Satoshi | Combined gradient projection/single component artificial force induced reaction (GP/SC-AFIR) method for an efficient search of minimum energy conical intersection (MECI) geometries | - | Chemical physics letters | - | 16-Apr-2017 |
| article | Mita, Tsuyoshi; Harabuchi, Yu; Maeda, Satoshi | Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations | - | Chemical science | - | 7-Aug-2020 |
| article | Harabuchi, Yu; Ishii, Moe; Nakayama, Akira; Noro, Takeshi; Taketsugu, Tetsuya | A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism | - | Journal of Chemical Physics | - | 14-Feb-2013 |
| article (author version) | Tsutsumi, Takuro; Harabuchi, Yu; Yamamoto, Rina; Maeda, Satoshi; Taketsugu, Tetsuya | On-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene | - | Chemical physics | - | 14-Nov-2018 |
| article | Tsuneda, Takao; Maeda, Satoshi; Harabuchi, Yu; Singh, Raman K. | Orbital Energy-Based Reaction Analysis of S(N)2 Reactions | - | Computation | - | Sep-2016 |
| article (author version) | Nakayama, Akira; Harabuchi, Yu; Yamazaki, Shohei; Taketsugu, Tetsuya | Photophysics of cytosine tautomers : new insights into the nonradiative decay mechanisms from MS-CASPT2 potential energy calculations and excited-state molecular dynamics simulations | - | Physical chemistry chemical physics | - | 7-Aug-2013 |
| article | Sumiya, Yosuke; Harabuchi, Yu; Nagata, Yuuya; Maeda, Satoshi | Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants | - | JACS Au | - | 23-May-2022 |
| article | Takano, Hideaki; You, Yong; Hayashi, Hiroki; Harabuchi, Yu; Maeda, Satoshi; Mita, Tsuyoshi | Radical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene | - | ACS Omega | - | 5-Nov-2021 |
| article | Nakamura, Tomohiro; Sakaue, Shinsaku; Fujii, Kaito; Harabuchi, Yu; Maeda, Satoshi; Iwata, Satoru | Selecting molecules with diverse structures and properties by maximizing submodular functions of descriptors learned with graph neural networks | - | Scientific reports | - | 2022 |
| article (author version) | Harabuchi, Yu; Taketsugu, Tetsuya | A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway | - | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) | - | Oct-2011 |
| article | Iikubo, Ryo; Sekikawa, Taro; Harabuchi, Yu; Taketsugu, Tetsuya | Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulses | - | Faraday discussions | - | 31-May-2016 |
| article (author version) | Saita, Kenichiro; Harabuchi, Yu; Taketsugu, Tetsuya; Ishitani, Osamu; Maeda, Satoshi | Theoretical study on mechanism of the photochemical ligand substitution of fac-[Re-I(bpy)(CO)(3)(PR3)](+) complex | - | Physical chemistry chemical physics | - | 14-Jul-2016 |
| article | Takano, Hideaki; Katsuyama, Hitomi; Hayashi, Hiroki; Kanna, Wataru; Harabuchi, Yu; Maeda, Satoshi; Mita, Tsuyoshi | A theory-driven synthesis of symmetric and unsymmetric 1,2-bis(diphenylphosphino)ethane analogues via radical difunctionalization of ethylene | - | Nature communications | - | 21-Nov-2022 |
| article (author version) | Harabuchi, Yu; Nakayama, Akira; Taketsugu, Tetsuya | Trifurcation of the reaction pathway | - | Computational and Theoretical Chemistry | - | 15-Nov-2012 |
Showing results 1 to 17 of 17
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