about
Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation.Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics.Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation.Methyl substitution enhanced photoisomerization of trans,trans-1,4-diphenyl-1,3-butadiene: direct ab initio trajectory surface hopping dynamic simulations.Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(ii) complexes.Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis↔Trans Azobenzene Photoisomerization.Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation.Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M-(C2NH5)n.Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations.Excited-state E → Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbene.Probing the π→π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation.Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.Intersystem Crossing Pathway in Quinoline-Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer.Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans↔cis photoisomerization in azobenzene.Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching.Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.Topology of conical/surface intersections among five low-lying electronic states of CO2: multireference configuration interaction calculations.Molecular orbital imaging of the acetone S2 excited state using time-resolved (e, 2e) electron momentum spectroscopy.Franck-Condon simulation of the A1B2→X1A1 dispersed fluorescence spectrum of fluorobenzene and its rate of the internal conversion.Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerizationTernary polybenzoxazine/POSS/SWCNT hybrid nanocomposites stabilized through supramolecular interactionsNon-Born−Oppenheimer Molecular DynamicsThe Role of the nπ* 1Au State in the Photoabsorption and Relaxation of PyrazineProbing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations.Unified semiclassical theory for the two-state system: an analytical solution for general nonadiabatic tunnelingExcited state ab initio and Franck-Condon simulation of S1 → S0 fluorescence excitation spectra of p-, m-, and o-difluorobenzenesFranck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effectsFranck-Condon factors perturbed by damped harmonic oscillators: solvent enhanced X (1)Ag ↔ A(1)B1u absorption and fluorescence spectra of perylenePhotoisomerization Reaction Mechanisms of o-Nitrophenol Revealed by Analyzing Intersystem Crossing Network at the MRCI LevelLandscapes of four-enantiomer conical intersections for photoisomerization of stilbene: CASSCF calculationTheoretical Studies on Catalysis Mechanisms of Serum Paraoxonase 1 and Phosphotriesterase Diisopropyl Fluorophosphatase Suggest the Alteration of Substrate Preference from Paraoxonase to DFPExtremely solvent-enhanced absorbance and fluorescence of carbazole interpreted using a damped Franck-Condon simulationAn excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulationFunctional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene PhotoisomerizationFirst-principles study on sum-frequency generation spectroscopy of methanol adsorbed on TiO2(110) surface: Effects of substrate and molecular coveragesInsight into the Expanded Mislinked Porphyrins with High Second Order Nonlinear Optical ResponseElectronic State and Photophysics of 2-Ethylhexyl-4-methoxycinnamate as UV-B Sunscreen under Jet-Cooled ConditionA Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3 )n ](M = Be, Mg and Ca; n = 1-3)Quantum yields of singlet and triplet chemiexcitation of dimethyl 1,2-dioxetane: ab initio nonadiabatic molecular dynamic simulations
P50
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P50
description
investigador
@es
researcher
@en
wetenschapper
@nl
name
Chaoyuan Zhu
@en
Chaoyuan Zhu
@nl
type
label
Chaoyuan Zhu
@en
Chaoyuan Zhu
@nl
prefLabel
Chaoyuan Zhu
@en
Chaoyuan Zhu
@nl
P31
P496
0000-0003-3959-6705