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List of works by Chaoyuan Zhu

A 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)

scientific article published on 16 November 2018

An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulation

scientific article published on 01 September 2018

Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis↔Trans Azobenzene Photoisomerization.

scientific article published on 18 February 2017

Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories.

scientific article published in October 2004

Electronic State and Photophysics of 2-Ethylhexyl-4-methoxycinnamate as UV-B Sunscreen under Jet-Cooled Condition

scientific article published on 07 February 2020

Excited state ab initio and Franck-Condon simulation of S1 → S0 fluorescence excitation spectra of p-, m-, and o-difluorobenzenes

scientific article published on 10 November 2011

Excited-state E → Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbene

scientific article published on 27 April 2017

Extremely solvent-enhanced absorbance and fluorescence of carbazole interpreted using a damped Franck-Condon simulation

scientific article published on 01 March 2020

First-principles study on sum-frequency generation spectroscopy of methanol adsorbed on TiO2(110) surface: Effects of substrate and molecular coverages

scientific article published on 01 May 2019

Franck-Condon factors perturbed by damped harmonic oscillators: solvent enhanced X (1)Ag ↔ A(1)B1u absorption and fluorescence spectra of perylene

scientific article published on 01 August 2014

Franck-Condon simulation of the A1B2→X1A1 dispersed fluorescence spectrum of fluorobenzene and its rate of the internal conversion.

scientific article

Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects

scientific article published on 01 April 2012

Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene Photoisomerization

scientific article published on 19 November 2019

IR-VUV spectroscopy of pyridine dimers, trimers and pyridine-ammonia complexes in a supersonic jet

scientific article published on 21 September 2020

Insight into the Expanded Mislinked Porphyrins with High Second Order Nonlinear Optical Response

scientific article published on 23 January 2020

Intersystem Crossing Pathway in Quinoline-Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer.

scientific article published on 8 June 2015

Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation

scientific article published on 25 May 2016

Landscapes of four-enantiomer conical intersections for photoisomerization of stilbene: CASSCF calculation

scientific article published on 09 July 2014

Methyl substitution enhanced photoisomerization of trans,trans-1,4-diphenyl-1,3-butadiene: direct ab initio trajectory surface hopping dynamic simulations

scientific article published on 5 January 2018

Molecular orbital imaging of the acetone S2 excited state using time-resolved (e, 2e) electron momentum spectroscopy.

scientific article published on 13 March 2015

Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation.

scientific article published on 26 April 2017

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.

scientific article published in July 2005

Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.

scientific article published in March 2004

Non-Born−Oppenheimer Molecular Dynamics

article

Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation.

scientific article

Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization

scientific article published on 12 September 2018

Photoisomerization Reaction Mechanisms of o-Nitrophenol Revealed by Analyzing Intersystem Crossing Network at the MRCI Level

scientific article published on 08 October 2015

Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations.

scientific article published on 11 March 2016

Photorelaxation Pathways of 4-(N,N-Dimethylamino)-4'-nitrostilbene Upon S1 Excitation Revealed by Conical Intersection and Intersystem Crossing Networks

scientific article published on 09 May 2020

Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations.

scientific article published in September 2018

Probing the π→π* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation

scientific article published on 17 June 2015

Quantum yields of singlet and triplet chemiexcitation of dimethyl 1,2-dioxetane: ab initio nonadiabatic molecular dynamic simulations

scientific article published on 11 May 2020

Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M-(C2NH5)n.

scientific article published on 23 August 2017

Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics.

scientific article published on 11 April 2016

Symmetry forbidden vibronic spectra and internal conversion in benzene ⬇️

scientific article published on October 14, 2010

Ternary polybenzoxazine/POSS/SWCNT hybrid nanocomposites stabilized through supramolecular interactions

scientific article published on 21 December 2015

The Role of the nπ* 1Au State in the Photoabsorption and Relaxation of Pyrazine

article

The absorption and fluorescence spectra of 4-(3-methoxybenzylidene)-2-methyl-oxazalone interpreted by Franck-Condon simulation in various pH solvent environments

scientific article published on 27 July 2020

Theoretical Studies on Catalysis Mechanisms of Serum Paraoxonase 1 and Phosphotriesterase Diisopropyl Fluorophosphatase Suggest the Alteration of Substrate Preference from Paraoxonase to DFP

scientific article published on 07 July 2018

Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(ii) complexes

scientific article

Topology of conical/surface intersections among five low-lying electronic states of CO2: multireference configuration interaction calculations

scientific article published in October 2013

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans↔cis photoisomerization in azobenzene.

scientific article published on 29 October 2014

Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation.

scientific article

Unified semiclassical theory for the two-state system: an analytical solution for general nonadiabatic tunneling

scientific article published on 01 July 2006

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