List of works - Wei-Hai Fang

A pOH Jump Driven by N═N Out-of-Plane Motion in the Photoisomerization of Water-Solvated Triazabutadiene

scientific article published on 9 June 2017

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

scientific article published in November 2015

Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals

scientific article published on 07 September 2020

Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

scientific article published in January 2010

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

Correction for Rapid Decoherence Suppresses Charge Recombination in Multilayer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

scientific article published on 13 April 2018

Covalent Functionalized Black Phosphorus Greatly Inhibits Nonradiative Charge Recombination: A Time Domain Ab Initio Study

scientific article published on 06 January 2020

Development of Coarse-Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm

scientific article published on 20 December 2019

Disparity in Photoexcitation Dynamics between Vertical and Lateral MoS2/WSe2 Heterojunctions: Time-Domain Simulation Emphasizes the Importance of Donor-Acceptor Interaction and Band Alignment.

scientific article published on 12 November 2017

Dopant Control of Electron-Hole Recombination in Cesium-Titanium Halide Double Perovskite by Time Domain Ab Initio Simulation: Codoping Supersedes Monodoping

scientific article published on 28 November 2018

Dynamics of oxygen-independent photocleavage of blebbistatin as a one-photon blue or two-photon near infrared light-gated hydroxyl radical photocage

article

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 Excited-State Hessian Matrices with Machine Learning Accelerated Multi-Layer Energy-Based Fragment Method

scientific article published on 12 June 2020

Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna Probes.

scientific article published on 4 April 2017

Exciton Dissociation and Suppressed Charge Recombination at 2D Perovskite Edges: Key Roles of Unsaturated Halide Bonds and Thermal Disorder

scientific article published on 17 September 2019

Exciton-Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals

scientific article published on 22 April 2019

Ferroelectric Polarization Suppresses Nonradiative Electron-Hole Recombination in CH3NH3PbI3 Perovskites: A Time-Domain ab Initio Study

scientific article published on 11 November 2019

Grain Boundary Facilitates Photocatalytic Reaction in Rutile TiO Despite Fast Charge Recombination: A Time-Domain ab Initio Analysis

scientific article published on 26 September 2018

Hydrogen Passivated Silicon Grain Boundaries Greatly Reduce Charge Recombination for Improved Silicon/Perovskite Tandem Solar Cell Performance: Time Domain Ab Initio Analysis

scientific article published on 01 May 2019

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

scientific article published on 13 March 2020

Identifying and Modulating Accidental Fermi Resonance: 2D IR and DFT Study of 4-Azido-l-phenylalanine

scientific article published on 21 August 2018

Influence of tungsten doping on nonradiative electron-hole recombination in monolayer MoSe2 with Se vacancies

scientific article published on 01 October 2020

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

scientific article published on 06 December 2019

Interfacial Engineering Determines Band Alignment and Steers Charge Separation and Recombination at an Inorganic Perovskite Quantum Dot/WS2 Junction: A Time Domain Ab Initio Study

scientific article published on 04 March 2019

Lewis Base Passivation of Hybrid Halide Perovskites Slows Electron-Hole Recombination: Time-Domain Ab Initio Analysis.

scientific article published on 20 February 2018

Mechanism of the O ( Δ ) generation from the Cl /H O basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation

scientific article published on 31 October 2018

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

scientific article published on 26 October 2018

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

scientific article published on 24 April 2017

New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation

scientific article

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 internal conversion and intersystem crossing processes in gold(i) compounds

scientific article published on 01 July 2018

Peripheral Antimicrobial Peptide Gomesin Induces Membrane Protrusion, Folding, and Laceration

scientific article published on 26 September 2019

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

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

scientific article published in June 2017

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

scientific article published on 17 May 2017

Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry

scientific article published on 20 August 2019

Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis

scientific article published on 15 March 2018

Self-assembled Carcerand-like Cage with Thermoregulated Selective Binding Preference for Purification of High-Purity C60 and C70

article

Short-time dynamics and decay mechanism of 2(1H)-pyridinone upon excitation to the light-absorbing S4(21𝝅𝝅*) state.

scientific article published in March 2017

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

scientific article published in November 2015

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

scientific article published on 10 July 2019

Strain Controls Charge Carrier Lifetimes in Monolayer WSe2: Ab Initio Time Domain Analysis

scientific article published on 03 December 2019

Superoxide/Peroxide Chemistry Extends Charge Carriers' Lifetime but Undermines Chemical Stability of CH3NH3PbI3 Exposed to Oxygen: Time-Domain ab Initio Analysis

scientific article published on 27 March 2019

Surface Pb-Dimer Passivated by Molecule Oxygen Notably Suppresses Charge Recombination in CsPbBr3 Perovskites: Time-Domain Ab Initio Analysis

scientific article published on 04 September 2019

Symmetry Breaking at MAPbI3 Perovskite Grain Boundaries Suppresses Charge Recombination: Time-Domain ab Initio Analysis

scientific article published on 25 March 2019

Systematic Theoretical Investigation on the Light Emitter of Firefly

scientific article published on 16 February 2011

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

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

scientific article published on 05 December 2018

Unravelling the Effects of A-Site Cations on Nonradiative Electron-Hole Recombination in Lead Bromide Perovskites: Time-Domain ab Initio Analysis

scientific article published on 13 August 2018

Visible-Light Photocatalysis of C(sp3 )-H Fluorination by the Uranyl Ion: Mechanistic Insights

scientific article published on 06 August 2018

Weak Donor-Acceptor Interaction and Interface Polarization Define Photoexcitation Dynamics in the MoS2/TiO2 Composite: Time-Domain Ab Initio Simulation.

scientific article published on 6 June 2017

List of works by Wei-Hai Fang