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An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase.Direct Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models.QM/MM study on the reaction mechanism of O6-alkylguanine-DNA alkyltransferase.Glycosidic-bond hydrolysis mechanism catalyzed by cellulase Cel7A from Trichoderma reesei: a comprehensive theoretical study by performing MD, QM, and QM/MM calculations.Hydrogen bond dynamics governs the effective photoprotection mechanism of plant phenolic sunscreens.A polarizable ellipsoidal force field for halogen bonds.Correction to An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications.Theoretical Study of the Oxidation of Methane to Methanol by the [CuIICuII(μ-O)2CuIII(7- N-Etppz)]1+ Complex.Ultrafast structural flattening motion in photoinduced excited state dynamics of a bis(diimine) copper(I) complex.The reaction mechanism of hydroxyethylphosphonate dioxygenase: a QM/MM study.Erratum: Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers.Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimersTheoretical analysis of excited states and energy transfer mechanism in conjugated dendrimersApplication of polarizable ellipsoidal force field model to pnicogen bondsSpin crossover dynamics studies on the thermally activated molecular oxygen binding mechanism on a model copper complexWater-dependent reaction pathways: an essential factor for the catalysis in HEPD enzyme
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0000-0002-3198-276X