Search filters

List of works by Gang-Long Cui

A theoretical study of ruthenium complexes with 2,2'-biimidazole-like ligands: structural, optical and emissive properties.

scientific article

A theoretical study of the light-induced cross-linking reaction of 5-fluoro-4-thiouridine with thymine

scientific article published on 12 May 2017

Ab initio based surface-hopping dynamics study on ultrafast internal conversion in cyclopropanone

scientific article published on 14 February 2011

Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation

scientific article published in November 2015

Ab initio trajectory surface-hopping study on ultrafast deactivation process of thiophene

scientific article published on 04 October 2011

Adiabatic and nonadiabatic bond cleavages in Norrish type I reaction

scientific article published on 23 August 2011

Broadband Absorption Enhancement in Polymer Solar Cells Using Highly Efficient Plasmonic Heterostructured Nanocrystals

scientific article published on 07 September 2018

Caged Nitric Oxide-Thiyl Radical Pairs

scientific article published on 18 February 2019

Channels to singlet and triplet phenylcarbenes in phenyldiazomethane: a CASSCF and MRCI study

scientific article published on 19 April 2011

Combined CASSCF and MR-CI study on photoinduced dissociation and isomerization of acryloyl chloride.

scientific article

Combining Meyer-Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application

scientific article published on 24 July 2019

Computational Study on the Excited-State Decay of 5-Methylcytosine and 5-Hydroxymethylcytosine: The Common Form of DNA Methylation and Its Oxidation Product

scientific article published on 12 November 2018

Computational photochemistry of the azobenzene scaffold of Sudan I and Orange II dyes: excited-state proton transfer and deactivation via conical intersections

scientific article published on 8 January 2015

Concerted asynchronous hula-twist photoisomerization in the S65T/H148D mutant of green fluorescent protein

scientific article published on 14 July 2014

Conical intersection is responsible for the fluorescence disappearance below 365 nm in cyclopropanone

scientific article published in January 2010

Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method

scientific article

Correction to "Broadband Absorption Enhancement in Polymer Solar Cells Using Highly Efficient Plasmonic Heterostructured Nanocrystals"

scientific article published on 08 November 2018

Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer

scientific article published on 18 June 2018

Efficient construction of nonorthogonal localized molecular orbitals in large systems

scientific article published in August 2010

Electrocatalytic N2-to-NH3 conversion using oxygen-doped graphene: experimental and theoretical studies

scientific article published on 12 June 2019

Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101.

scientific article published on 15 February 2018

Excited States and Photochemistry of Chromophores in the Photoactive Proteins Explored by the Combined Quantum Mechanical and Molecular Mechanical Calculations.

scientific article published on 13 August 2015

Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

scientific article published in 2022

Excited-State Decay Paths in Tetraphenylethene Derivatives

scientific article published on 20 March 2017

Excited-State Decay Pathways of Flavin Molecules in Five Redox Forms: The Role of Conical Intersections

scientific article published on 01 October 2018

Excited-State Intramolecular Proton Transfer in a Blue Fluorescence Chromophore Induces Dual Emission

scientific article published on 29 April 2016

Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore

scientific article published on 8 January 2016

Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

scientific article published in April 2015

Excited-state ring-opening mechanism of cyclic ketones: a MS-CASPT2//CASSCF study

scientific article published on 01 April 2015

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

scientific article published in September 2014

How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations

scientific article published on 06 January 2016

Hydrogen-Bonding Interaction Regulates Photoisomerization of a Single-Bond-Rotation Locked Photoactive Yellow Protein Chromophore in Protein

scientific article published on 13 March 2020

Insights into mechanistic photochemistry of urea

scientific article published in May 2010

Insights into the mechanistic photodissociation of methyl formate

scientific article published in January 2010

Integrating Machine Learning with the Multilayer Energy-Based Fragment Method for Excited States of Large Systems

scientific article published on 06 December 2019

Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study

scientific article

Intramolecular hydrogen bonding plays a crucial role in the photophysics and photochemistry of the GFP chromophore

scientific article published on 10 January 2012

Mechanism for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation-Dependent Proton-Coupled Electron Transfer

scientific article

Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes

scientific article published on 26 October 2018

Mechanistic Photochemistry of Methyl-4-hydroxycinnamate Chromophore and Its One-Water Complexes: Insights from MS-CASPT2 Study

scientific article published on 21 July 2016

Mechanistic photodecarboxylation of pyruvic acid: excited-state proton transfer and three-state intersection

scientific article published on 01 October 2014

Mechanistic photodissociation of glycolaldehyde: insights from ab initio and RRKM calculations

scientific article published on 05 April 2011

Multiple-State Nonadiabatic Dynamics Simulation of Photoisomerization of Acetylacetone with the Direct ab Initio QTMF Approach

scientific article published on 24 April 2017

Nonadiabatic Dynamics Simulations Reveal Distinct Effects of the Thickness of PTB7 on Interfacial Electron and Hole Transfer Dynamics in PTB7@MoS2 Heterostructures

scientific article published on 22 May 2019

Nonadiabatic Dynamics Simulations on Early-Time Photochemistry of Spirobenzopyran

scientific article published on 24 March 2020

Nonadiabatic dynamics of a truncated indigo model ⬇️

scientific article published on August 8, 2012

Nonadiabatic dynamics simulations on internal conversion and intersystem crossing processes in gold(i) compounds

scientific article published on 01 July 2018

Nonequilibrium H/D isotope effects from trajectory-based nonadiabatic dynamics.

scientific article

Organic Thermometers Based on Aggregation of Difluoroboron β-Diketonate Chromophores

scientific article published on 23 November 2020

Photochromic Mechanism of a Bridged Diarylethene: Combined Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

scientific article published on 04 January 2017

Photocycloaddition reaction of atropisomeric maleimides: mechanism and selectivity

article

Photodissociation dynamics of CH3C(O)SH in argon matrix: A QM/MM nonadiabatic dynamics simulation

scientific article published on 01 November 2015

Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations

article by Lasse Spörkel et al published 23 May 2013 in Journal of Physical Chemistry A

Photodynamics of oxybenzone sunscreen: Nonadiabatic dynamics simulations.

scientific article published in August 2016

Photoinduced Carrier Dynamics at the Interface of Black Phosphorus and Bismuth Vanadate

scientific article published on 12 November 2019

Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide

scientific article published on 28 August 2019

Photoinduced Gold(I)-Gold(I) Chemical Bonding in Dicyanoaurate Oligomers

Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective

article

Photoinduced electron transfer from carbon nanotubes to fullerenes: C60versus C70

scientific article published on 26 August 2020

Photoinduced proton transfer and isomerization in a hydrogen-bonded aromatic azo compound: a CASPT2//CASSCF study

scientific article published on 18 June 2014

Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation

scientific article published on 6 October 2016

Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations

scientific article published on 30 November 2015

Photophysics of a UV-B Filter 4-Methylbenzylidene Camphor: Intersystem Crossing Plays an Important Role

scientific article published on 30 December 2017

Photoprotection Mechanism of p-Methoxy Methylcinnamate: A CASPT2 Study.

scientific article

QM and QM/MM Studies on Excited-State Relaxation Mechanisms of Unnatural Bases in Vacuo and Base Pairs in DNA.

scientific article

QM/MM Studies on the Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role.

scientific article published on 15 February 2018

QM/MM Studies on the Photophysical Mechanism of a Truncated Octocrylene Model

scientific article published on 03 October 2019

QM/MM Study on Mechanistic Photophysics of Alloxazine Chromophore in Aqueous Solution

scientific article published on 28 July 2016

QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole.

scientific article published in June 2017

QM/MM studies on ozonolysis of α-humulene and Criegee reactions with acids and water at air-water/acetonitrile interfaces

scientific article published on 01 June 2018

QM/MM studies on the excited-state relaxation mechanism of a semisynthetic dTPT3 base

scientific article published in February 2018

Quantum Chemical Investigation on Photochemical Reactions of Nonanoic Acids at Air-Water Interface.

scientific article published on 17 May 2017

Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor

scientific article published on 20 June 2017

Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals

scientific article published on 13 November 2009

S1 and S2 excited states of gas-phase Schiff-base retinal chromophores: a time-dependent density functional theoretical investigation

scientific article published on 20 March 2007

Selenium substitution effects on excited-state properties and photophysics of uracil: a MS-CASPT2 study

scientific article published on 22 May 2020

Short-time dynamics of 2-thiouracil in the light absorbing S2(ππ(∗)) state

scientific article published in November 2015

State-specific heavy-atom effect on intersystem crossing processes in 2-thiothymine: a potential photodynamic therapy photosensitizer

scientific article published on 01 January 2013

Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene

scientific article published on 10 July 2019

Surface-hopping dynamics simulations of malachite green: a triphenylmethane dye.

scientific article published on 22 May 2015

The Origin of the Photoluminescence Enhancement of Gold-Doped Silver Nanoclusters: The Importance of Relativistic Effects and Heteronuclear Gold-Silver Bonds

scientific article published on 02 July 2018

The Position of the N Atom Plays a Significant Role for Excited-State Decay of Heterocycles

scientific article published on 14 February 2017

The excited-state decay mechanism of 2,4-dithiothymine in the gas phase, microsolvated surroundings, and aqueous solution

scientific article published on 3 March 2017

Theoretical Insights into Interfacial Electron Transfer between Zinc Phthalocyanine and Molybdenum Disulfide

scientific article published on 05 December 2018

Theoretical studies of spin state-specific [2 + 2] and [5 + 2] photocycloaddition reactions of n-(1-penten-5-yl)maleimide

scientific article published on 31 July 2017

Theoretical study on photooxidation mechanism of ruthenium complex [Ru(II)-(bpy)2 (TMBiimH2 )](2+) with molecular oxygen.

scientific article

Tuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical study

scientific article

Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: similarities and differences

scientific article published on August 2010

Paulina is supported by:

About Paulina

Help