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List of works by Dong Wang

Aggregation effects on the optical emission of 1,1,2,3,4,5-hexaphenylsilole (HPS): a QM/MM study

scientific article

Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

scientific article published on 7 February 2014

An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices

scientific article published in March 2011

Anion-binding properties of π-electron deficient cavities in bis(tetraoxacalix[2]arene[2]triazine): a theoretical study

scientific article published on 29 April 2013

Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations

article

Boosting the Seebeck Coefficient for Organic Coordination Polymers: Role of Doping-Induced Polaron Band Formation

scientific article published on 02 May 2019

Carrier Mobility in Graphyne Should Be Even Larger than That in Graphene: A Theoretical Prediction

scientific article published on 15 April 2013

Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly ⬇️

scientific article published on March 14, 2013

Communications: A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals

scientific article published in February 2010

Computational characterization of organic photovoltaic devices

article

Computational evaluation of optoelectronic properties for organic/carbon materials

scientific article published on 4 April 2014

Continuous synthesis of carbon dots with full spectrum fluorescence and the mechanism of their multiple color emission

scientific article published on 29 October 2019

Cs2PbI2Cl2, All-Inorganic Two-Dimensional Ruddlesden–Popper Mixed Halide Perovskite with Optoelectronic Response

scientific article published on 22 August 2018

Doping optimization of organic-inorganic hybrid perovskite CH 3 NH 3 PbI 3 for high thermoelectric efficiency

Electron-phonon couplings and carrier mobility in graphynes sheet calculated using the Wannier-interpolation approach

scientific article published in July 2014

Electronic properties and charge carrier mobilities of graphynes and graphdiynes from first principles

article

Electronic structure and carrier mobility in graphdiyne sheet and nanoribbons: theoretical predictions

scientific article published on 28 March 2011

Few-quintuple Bi₂Te₃ nanofilms as potential thermoelectric materials

scientific article

First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation

scientific article published on 21 August 2012

First-principles prediction of charge mobility in carbon and organic nanomaterials

article

Formation of naphthalene, indene, and benzene from cyclopentadiene pyrolysis: a DFT study.

scientific article published in April 2006

GeAs2: A IV–V Group Two-Dimensional Semiconductor with Ultralow Thermal Conductivity and High Thermoelectric Efficiency

High thermoelectric performance from optimization of hole-doped CuInTe2.

scientific article published on 23 November 2015

High-Resolution Infrared Spectrum of H3SiI in the nu1/nu4 Region near 2200 cm-1

scientific article published on 01 August 1998

Indirect-to-Direct Band Gap Crossover in Few-Layer Transition Metal Dichalcogenides: A Theoretical Prediction

Influence of alkyl side-chain length on the carrier mobility in organic semiconductors: herringbone vs. pi–pi stacking

Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles

scientific article

Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating

scientific article published on 01 November 2018

Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

article

Layer-Dependent Chemically Induced Phase Transition of Two-Dimensional MoS2

scientific article published on 30 May 2018

Modeling thermoelectric transport in organic materials

scientific article published on 19 October 2012

Molecular Dynamics Simulations of the Supramolecular Assembly between an Azobenzene-Containing Surfactant and α-Cyclodextrin: Role of Photoisomerization

scientific article published on 09 January 2012

Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers

article

Protein structure and dynamics from single-molecule fluorescence resonance energy transfer.

scientific article

Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction

Pyrolytic hydrocarbon growth from cyclopentadiene.

scientific article published on 5 November 2010

Search for Organic Thermoelectric Materials with High Mobility: The Case of 2,7-Dialkyl[1]benzothieno[3,2-b][1]benzothiophene Derivatives

article

Single molecule–mediated assembly of polyoxometalate single-cluster rings and their three-dimensional superstructures

scientific article published on 26 July 2019

Spectroscopic Signature of the Aggregation-Induced Emission Phenomena Caused by Restricted Nonradiative Decay: A Theoretical Proposal

scientific article

Strain induced polymorphism and band structure modulation in low-temperature 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene single crystal

Stretching single polymer chains of donor-acceptor foldamers: toward the quantitative study on the extent of folding

scientific article published on 14 November 2013

Substitution effects on the electrical tranporting properties of tetrathia[22]annulene[2,1,2,1]: experimental and theoretical investigations

Supramolecular catalyst functions in catalytic amount: cucurbit[8]uril accelerates the photodimerization of Brooker's merocyanine.

scientific article

The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study

article published in 2009

Theoretical Study of Conversion and Decay Processes of Excited Triplet and Singlet States in a Thermally Activated Delayed Fluorescence Molecule

Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study.

scientific article published in November 2012

Theoretical predictions of size-dependent carrier mobility and polarity in graphene

scientific article published in December 2009

Tunable Electronic Properties of Two-Dimensional Transition Metal Dichalcogenide Alloys: A First-Principles Prediction

scientific article published on 30 December 2013

Tunable band gap photoluminescence from atomically thin transition-metal dichalcogenide alloys

scientific article published on 25 April 2013

Understanding Lattice Strain-Controlled Charge Transport in Organic Semiconductors: A Computational Study

article

Unravelling Doping Effects on PEDOT at the Molecular Level: From Geometry to Thermoelectric Transport Properties

scientific article

Visible-light-switched electron transfer over single porphyrin-metal atom center for highly selective electroreduction of carbon dioxide

scientific article published on 26 August 2019

Water transport and purification in nanochannels controlled by asymmetric wettability

scientific article

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