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Showing results 1 to 18 of 18
TypeAuthor(s)TitleOther TitlesCitationCitation(alt)Issue Date
articleHarabuchi, Yu; Ono, Yuriko; Maeda, Satoshi; Taketsugu, TetsuyaAnalyses 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, TetsuyaAnalyses 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, KeijiArtificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces-Chemical record-Oct-2016
article (author version)Harabuchi, Yu; Taketsugu, Tetsuya; Maeda, SatoshiCombined 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
articleMita, Tsuyoshi; Harabuchi, Yu; Maeda, SatoshiDiscovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations-Chemical science-7-Aug-2020
articleMatsuoka, Wataru; Harabuchi, Yu; Nagata, Yuuya; Maeda, SatoshiHighly chemoselective ligands for Suzuki-Miyaura cross-coupling reaction based on virtual ligand-assisted screening-Organic & biomolecular chemistry-24-May-2023
articleHarabuchi, Yu; Ishii, Moe; Nakayama, Akira; Noro, Takeshi; Taketsugu, TetsuyaA 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, TetsuyaOn-the-fly molecular dynamics study of the excited-state branching reaction of alpha-methyl-cis-stilbene-Chemical physics-14-Nov-2018
articleTsuneda, 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, TetsuyaPhotophysics 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
articleSumiya, Yosuke; Harabuchi, Yu; Nagata, Yuuya; Maeda, SatoshiQuantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants-JACS Au-23-May-2022
articleTakano, Hideaki; You, Yong; Hayashi, Hiroki; Harabuchi, Yu; Maeda, Satoshi; Mita, TsuyoshiRadical Difunctionalization of Gaseous Ethylene Guided by Quantum Chemical Calculations: Selective Incorporation of Two Molecules of Ethylene-ACS Omega-5-Nov-2021
articleNakamura, Tomohiro; Sakaue, Shinsaku; Fujii, Kaito; Harabuchi, Yu; Maeda, Satoshi; Iwata, SatoruSelecting 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, TetsuyaA 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
articleIikubo, Ryo; Sekikawa, Taro; Harabuchi, Yu; Taketsugu, TetsuyaStructural 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, SatoshiTheoretical study on mechanism of the photochemical ligand substitution of fac-[Re-I(bpy)(CO)(3)(PR3)](+) complex-Physical chemistry chemical physics-14-Jul-2016
articleTakano, Hideaki; Katsuyama, Hitomi; Hayashi, Hiroki; Kanna, Wataru; Harabuchi, Yu; Maeda, Satoshi; Mita, TsuyoshiA 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, TetsuyaTrifurcation of the reaction pathway-Computational and Theoretical Chemistry-15-Nov-2012
Showing results 1 to 18 of 18


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