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Lista de obras de Zhigang Shuai

1,3-Dithiole-2-thione derivatives featuring an anthracene unit: new selective chemodosimeters for Hg(II) ion.

artículo científico publicado en 2005

A Cyclic Triphenylamine Dimer for Organic Field-Effect Transistors with High Performance [J. Am. Chem. Soc.2006,128, 15940−15941].

article

A Densely and Uniformly Packed Organic Semiconductor Based on Annelatedβ-Trithiophenes for High-Performance Thin Film Transistors

A Quantitative Structure−Property Relationship Study of the Glass Transition Temperature of OLED Materials

scientific article published on 01 May 2003

A conjugated polymer based on 5,5′-bibenzo[c][1,2,5]thiadiazole for high-performance solar cells

A cyclic triphenylamine dimer for organic field-effect transistors with high performance

artículo científico publicado en 2006

A facile strategy for realizing room temperature phosphorescence and single molecule white light emission

artículo científico publicado en 2018

A general automatic method for optimal construction of matrix product operators using bipartite graph theory

artículo científico publicado en 2020

A theoretical insight into the solid-state optical properties of luminescent materials: the supermolecular approach

A-π-D-π-A Electron-Donating Small Molecules for Solution-Processed Organic Solar Cells: A Review.

artículo científico publicado en 2017

Absorption and Emission in Quaterthienyl Thin Films

Advancing conjugated polymers into nanometer-scale devices

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

Amidourea-Based Hydrogen-Bonded Heteroduplexes: Structure and Assembling Selectivity

artículo científico publicado en 2012

An Acetylene-Containing Perylene Diimide Copolymer for High Mobility n-Channel Transistor in Air

article

An Ultra Closely π-Stacked Organic Semiconductor for High Performance Field-Effect Transistors

article

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

artículo científico publicado en 2011

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

article

Applying Marcus theory to describe the carrier transports in organic semiconductors: Limitations and beyond

artículo científico publicado en 2020

Assessment of theoretical methods for the study of hydrogen abstraction kinetics of global warming gas species during their degradation and byproduct formation (IUPAC Technical Report)

article

Asymmetric photon transport in organic semiconductor nanowires through electrically controlled exciton diffusion

artículo científico publicado en 2018

Asymmetrical fluorene[2,3-b]benzo[d]thiophene derivatives: synthesis, solid-state structures, and application in solution-processable organic light-emitting diodes.

artículo científico publicado en 2009

Binaphthalene molecules with tetrathiafulvalene units: CD spectrum modulation and new chiral molecular switches by reversible oxidation and reduction of tetrathiafulvalene units

artículo científico publicado en 2006

Binding energy of1Businglet excitons in the one-dimensional extended Hubbard-Peierls model

scholarly article in Physical Review B, vol. 55 no. 23, June 1997

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

scientific article published on 02 May 2019

Bound states trapped by the soliton in the Su-Schrieffer-Heeger model

artículo científico publicado en 1988

COUPLED-CLUSTER EQUATION OF MOTION STUDY FOR THE ELECTRONIC AND OPTICAL PROPERTIES OF CONJUGATED SYSTEMS

Calculation of Ground and Excited State Polarizabilities of Unsubstituted and Donor/Acceptor Polyenes: A Comparison of the Finite-Field and Sum-Over-States Methods§

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

artículo científico publicado en 2013

Chain-Length Dependence of Singlet and Triplet Exciton Formation Rates in Organic Light-Emitting Diodes

Charge separation in localized and delocalized electronic states in polymeric semiconductors

artículo científico publicado en 1998

Charge-Transfer Complex Crystal Based on Extended-π-Conjugated Acceptor and Sulfur-Bridged Annulene: Charge-Transfer Interaction and Remarkable High Ambipolar Transport Characteristics

scientific article published on 24 March 2014

Charge-recombination processes in oligomer- and polymer-based light-emitting diodes: A molecular picture

Charge-transfer states and white emission in organic light-emitting diodes: a theoretical investigation

Chiral Molecular Switches Based on Binaphthalene Molecules with Anthracene Moieties: CD Signal Due to Interchromophoric Exciton Coupling and Modulation of the CD Spectrum

artículo científico publicado en 2007

Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly

artículo científico publicado en 2013

Comparison of density matrix renormalization group calculations with electron-hole models of exciton binding in conjugated polymers

article published in 1998

Computational characterization of organic photovoltaic devices

article

Computational evaluation of optoelectronic properties for organic/carbon materials

artículo científico publicado en 2014

Computational methods for design of organic materials with high charge mobility

artículo científico publicado en 2009

Computational screen-out strategy for electrically pumped organic laser materials

artículo científico publicado en 2020

Coordination complexes of 2-(4-quinolyl)nitronyl nitroxide with M(hfac)(2) [M = Mn(II), Co(II), and Cu(II)]: syntheses, crystal structures, and magnetic characterization

artículo científico publicado en 2004

Correction vector method for exact dynamic NLO coefficients in restricted configuration space

Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-Orbit and Nonadiabatic Couplings

artículo científico publicado en 2013

Coupled-cluster approach for studying the electronic and nonlinear optical properties of conjugated molecules

scholarly article in Physical Review B, vol. 62 no. 23, December 2000

Coupled-cluster approach for studying the optical properties of charged π-conjugated oligomers

Coupling effect on the electronic transport through dimolecular junctions

Critical exponents of the two-layer Ising model

DMRG studies of the IB exciton binding energy and 1B/2A crossover in an extended Hubbard-Peierls model

Design, Synthesis, and Properties of Asymmetrical Heteroacene and Its Application in Organic Electronics

Dicyanovinyl Heterotetracenes: Synthesis, Solid-State Structures, and Photophysical Properties

artículo científico publicado en 2009

Discontinuity effect on the phonon transmission and thermal conductance in a dielectric quantum waveguide

article

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

Dynamic Monte Carlo Simulation for Highly Efficient Polymer Blend Photovoltaics

artículo científico publicado en 2010

Dynamic Ultralong Organic Phosphorescence by Photoactivation

artículo científico publicado en 2018

Dynamical nonlinear optical coefficients from the symmetrized density-matrix renormalization-group method

scholarly article in Physical Review B, vol. 59 no. 23, June 1999

Dynamics and Role of Nonadiabatic Effects on Nonlinear Optical Response of Conjugated Polymers

EXCITON BINDING ENERGY OF ELECTRONIC POLYMERS: A FIRST PRINCIPLES STUDY

Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates

article

Effect of defects on the thermal conductivity in a nanowire

scholarly article in Physical Review B, vol. 72 no. 4, July 2005

Effect of donor length on electronic structures and charge transport polarity for DTDPP-based D–A copolymers: a computational study based on a super-exchange model

Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities

scholarly article in Physical Review B, vol. 59 no. 3, January 1999

Effects of charge distribution on water filling process in carbon nanotube

Effects of intermolecular interaction and molecule-electrode couplings on molecular electronic conductance

artículo científico publicado en 2005

Effects of pressure and temperature on the carrier transports in organic crystal: a first-principles study

artículo científico publicado en 2008

Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory

artículo científico publicado en 2016

Efficient and Long-Lived Room-Temperature Organic Phosphorescence: Theoretical Descriptors for Molecular Designs

artículo científico publicado en 2019

Efficient degradation of toxic organic pollutants with Ni2O3/TiO(2-x)Bx under visible irradiation

artículo científico publicado en 2004

Electro-optic response of chiral helicenes in isotropic media

article by D. Beljonne et al published 22 January 1998 in Journal of Chemical Physics

Electroabsorption in poly(paraphenylene vinylene) and PtI: Exciton vs band descriptions

Electron correlation effects on the nonlinear optical properties of conjugated polyenes

Electron interaction and optical gap of conjugated polymers

artículo científico publicado en 1991

Electron interaction in conducting polymers and its effect on dimerization

Electron transport in self-assembled polymer molecular junctions

artículo científico publicado en 2006

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

artículo científico publicado en 2014

Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability

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

artículo científico publicado en 2011

Electronic structure and nonlinear optical properties of fullerenes

Electronic structure and nonlinear optical properties of the fullerenesC60andC70: A valence-effective-Hamiltonian study

scientific article published on 01 December 1992

Electronic structure of conducting polymers with nonconjugated backbones: 1,4-polybutadiene and 1,4-polyisoprene

Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

artículo científico publicado en 2011

Electronic structure of π-conjugated oligomers and polymers: a quantum–chemical approach to transport properties

Electrostatic Interaction-Induced Room-Temperature Phosphorescence in Pure Organic Molecules from QM/MM Calculations

artículo científico publicado en 2016

Energy Level Alignment and Charge Carrier Mobility in Noncovalently Functionalized Graphene

article

Energy transfer in π-conjugated polymers: Interchain vs. intrachain processes in polyindenofluorene

Enhancement of the p-channel performance of sulfur-bridged annulene through a donor–acceptor co-crystal approach

Erratum: Electronic structure and nonlinear optical properties of the fullerenesC60andC70: A valence-effective-Hamiltonian study

artículo científico publicado en 1993

Evaluation of charge mobility in organic materials: from localized to delocalized descriptions at a first-principles level

artículo científico publicado en 2011

Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena

Exciton binding energy in the strong correlation limit of conjugated chains

scholarly article in Physical Review B, vol. 58 no. 23, December 1998

Exciton coupling in oligothiophenes: A combined experimental/theoretical study

Excitonic coupling effect on the nonradiative decay rate in molecular aggregates: Formalism and application

Extended Squaraine Dyes with Large Two-Photon Absorption Cross-Sections

scientific article published on 01 November 2006

Festschrift in Honor of Prof. Jean-Luc Brédas on His 65th Birthday

artículo científico publicado en 2019

Field Effect on the Singlet and Triplet Exciton Formation in Organic/Polymeric Light-Emitting Diodes

First Synthesis of 2,3,6,7-Tetrabromonaphthalene Diimide

scientific article published on 07 September 2007

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

artículo científico publicado en 2012

First-principle Band Structure Calculations of Tris(8-hydroxyquinolinato)aluminum

artículo científico publicado en 2006

First-principles calculation of bulk susceptibility for second-harmonic generation in crystalline C60

First-principles electronic structure of light-emitting and transport materials: Zinc(II)2-(2-hydroxyphenyl)benzothiazolate

First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal

article published in 2014

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

article

From Alloy-Like to Cascade Blended Structure: Designing High-Performance All-Small-Molecule Ternary Solar Cells

artículo científico publicado en 2018

From Molecular Packing Structures to Electronic Processes: Theoretical Simulations for Organic Solar Cells

article

From charge transport parameters to charge mobility in organic semiconductors through multiscale simulation

artículo científico publicado en 2014

From electronic excited state theory to the property predictions of organic optoelectronic materials

From molecular states to band structure: Theoretical investigation of momentum dependent excitations in phenylene based organic materials

article

Fullerene/Sulfur-Bridged Annulene Cocrystals: Two-Dimensional Segregated Heterojunctions with Ambipolar Transport Properties and Photoresponsivity

artículo científico publicado en 2013

Fused-ring pyrazine derivatives for n-type field-effect transistors

artículo científico publicado en 2009

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

General Approach To Compute Phosphorescent OLED Efficiency

General model for the description of the third-order optical nonlinearitiesin conjugated systems: Application to the all-trans Β-carotene molecule

scholarly article in Physical Review B, vol. 55 no. 3, January 1997

Geometric and electronic structures of the boron-doped photocatalyst TiO2

Gibbs-Curie-Wulff Theorem in Organic Materials: A Case Study on the Relationship between Surface Energy and Crystal Growth

artículo científico publicado en 2015

Helical molecular duplex strands: multiple hydrogen-bond-mediated assembly of self-complementary oligomeric hydrazide derivatives

artículo científico publicado en 2007

High performance thermoelectric materials based on metal organic coordination polymers through first-principles band engineering

artículo científico publicado en 2018

High two-photon cross-sections in bis(diarylaminostyryl) chromophores with electron-rich heterocycle and bis(heterocycle)vinylene bridges

scientific article published on 26 January 2007

Highly Efficient Organic Room-Temperature Phosphorescent Luminophores through Tuning Triplet States and Spin-Orbit Coupling with Incorporation of a Secondary Group

scientific article published on 07 November 2019

Highly sensitive switching of solid-state luminescence by controlling intersystem crossing

artículo científico publicado en 2018

Hydrogen Bonding-Induced Morphology Dependence of Long-Lived Organic Room-Temperature Phosphorescence: A Computational Study

scientific article published on 29 October 2019

Improving the efficiency of solution processable organic photovoltaic devices by a star-shaped molecular geometry

article

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

Influence of electron-electron interaction on the vibrational frequency in one-dimensional dimerized conjugated systems

article

Influence of molecular architecture and chain length on the nonlinear optical response of conjugated oligomers and polymers

Influence of the coupling between the normal and lateral motions on surface states of a semi-infinite superlattice with a cap layer

Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study.

artículo científico publicado en 2015

Influences of Crystal Structures and Molecular Sizes on the Charge Mobility of Organic Semiconductors: Oligothiophenes

article

Influences of molecular packing on the charge mobility of organic semiconductors: from quantum charge transfer rate theory beyond the first-order perturbation

artículo científico publicado en 2011

Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization

artículo científico publicado en 2016

Interface electronic structures of reversible double-docking self-assembled monolayers on an Au(111) surface

artículo científico publicado en 2014

Intersystem Crossing Processes in Nonplanar Aromatic Heterocyclic Molecules

scientific article published on 02 October 2007

Intramolecular Electron Transfer within the Substituted Tetrathiafulvalene−Quinone Dyads: Facilitated by Metal Ion and Photomodulation in the Presence of Spiropyran

artículo científico publicado en 2007

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

artículo científico publicado en 2016

Is a conjugated polymer a Mott or a Peierls insulator?

Is there a Au–S bond dipole in self-assembled monolayers on gold?

artículo científico publicado en 2010

Isoindigo-Based Polymers with Small Effective Masses for High-Mobility Ambipolar Field-Effect Transistors

artículo científico publicado en 2017

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

artículo científico publicado en 2018

Lattice relaxation in linear polyenes

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

article

Layer-by-layer removal of insulating few-layer mica flakes for asymmetric ultra-thin nanopore fabrication

article published in 2011

Linear and nonlinear optical response of polyenes: A density matrix renormalization group study

Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules

Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains

Localized electronic states in -layer-based superlattices with structural defects

Long Persistent Luminescence Enabled by Dissociation of Triplet Intermediate States in an Organic Guest/Host System

scientific article published on 17 April 2020

Low-Dimensional Aggregates from Stilbazolium-Like Dyes

artículo científico publicado en 2004

Low-lying electronic excitations and nonlinear optic properties of polymers via symmetrized density matrix renormalization group method

MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

article

Magnetic dipole and electric quadrupole contributions to second-harmonic generation in C60-A valence effective hamiltonian study

article by Zhigang Shuai & Jean-Luc Brédas published June 1994 in Advanced Materials

Making silole photovoltaically active by attaching carbazolyl donor groups to the silolyl acceptor core

artículo científico publicado en 2005

Modeling of nonlinear optic and ESR response of CDW MX Materials

Modeling thermoelectric transport in organic materials

artículo científico

Molecular Design of Negative Differential Resistance Device through Intermolecular Interaction

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

artículo científico publicado en 2012

Momentum dependent excitation processes in organic materials

Momentum-dependent excitation processes in crystalline and amorphous films of conjugated oligomers

scholarly article in Physical Review B, vol. 61 no. 24, June 2000

Multifunctional bipolar triphenylamine/oxadiazole derivatives: highly efficient blue fluorescence, red phosphorescence host and two-color based white OLEDs

artículo científico publicado en 2008

Multilevel conductance switching of memory device through photoelectric effect

artículo científico publicado en 2012

Multiscale study of charge mobility of organic semiconductor with dynamic disorders

artículo científico publicado en 2010

Naphtho[1,2-b:5,6-b′]dithiophene Based Two-Dimensional Conjugated Polymers for Highly Efficient Thick-Film Inverted Polymer Solar Cells

Naphtho[1,2-b:5,6-b′]dithiophene-Based Small Molecules for Thick-Film Organic Solar Cells with High Fill Factors

Nature of photoexcitations in poly (paraphenylene vinylene) and its oligomers

Negative differential resistance behaviors in porphyrin molecular junctions modulated with side groups

article published in 2008

Negative differential resistance induced by intermolecular interaction in a bimolecular device

Negative isotope effect for charge transport in acenes and derivatives – a theoretical conclusion

artículo científico publicado en 2015

New heterocyclic tetrathiafulvalene compounds with an azobenzene moiety: photomodulation of the electron-donating ability of the tetrathiafulvalene moiety.

artículo científico publicado en 2007

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

article

Nonlinear optical processes in conjugated polymers: configuration interaction description of linear polyenes and VEH/SOS evaluation of polyarylene vinylenes

Nonlinear optical processes in short polyenes: Configuration interaction description of two‐photon absorption and third‐harmonic generation

Nonlinear optical properties of nitro-aniline and methyl-aniline compounds — an exact correction vector INDO-SDCI study

Nonlinear optical response of MX chains in a one-band extended Peierls-Hubbard model

Nuclear quantum tunnelling and carrier delocalization effects to bridge the gap between hopping and bandlike behaviors in organic semiconductors

artículo científico publicado en 2015

Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes

scientific article published on 01 January 2020

On the luminescence efficiency of polymer light-emitting diodes: a quantum-chemical investigation

On the nature of electronic excitations in poly(paraphenylenevinylene): A quantum-chemical investigation

Optical gap and electron correlation in conjugated polymers

Optical properties of singly charged conjugated oligomers: a coupled-cluster equation of motion study.

artículo científico publicado en 2004

Organic Laser Molecule with High Mobility, High Photoluminescence Quantum Yield, and Deep-Blue Lasing Characteristics

scientific article published on 24 March 2020

Organic light-emitting diodes: theoretical understanding of highly efficient materials and development of computational methodology

article

Organic single crystal field-effect transistors based on 6H-pyrrolo[3,2-b:4,5-b ]bis[1,4]benzothiazine and its derivatives

artículo científico publicado en 2010

Organic thin-film transistors of phthalocyanines

Phenyl-substituted fluorene-dimer cored anthracene derivatives: highly fluorescent and stable materials for high performance organic blue- and white-light-emitting diodes

Photoactive Gate Dielectrics

artículo científico publicado en 2010

Photoexcitations in Poly(Paraphenylene Vinylene)

Polaron-pair binding due to interchain coupling in conjugated polymers

scientific article published on 01 November 1995

Polyaniline/Fe3O4 nanoparticle composite: synthesis and reaction mechanism

artículo científico publicado en 2009

Polymeric EO modulators based on chiral structures

Preface

Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation effect

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

Quantum confinement effects on the ordering of the lowest-lying excited states in conjugated polymers

Quantum-confinement effects on the ordering of the lowest-lying excited states in conjugated chains

scholarly article in Physical Review B, vol. 56 no. 15, October 1997

Rational Molecular Design for Achieving Persistent and Efficient Pure Organic Room-Temperature Phosphorescence

article published in 2016

Real-time monitoring of hydrophobic aggregation reveals a critical role of cooperativity in hydrophobic effect

artículo científico publicado en 2017

Relaxation of the first Bu excited state in linear polyenes: From trans‐butadiene to polyacetylene

Role of the Dark 2Ag State in Donor-Acceptor Copolymers as a Pathway for Singlet Fission: A DMRG Study.

artículo científico publicado en 2017

Roles of Long-Range Hopping, Quantum Nuclear Effect, and Exciton Delocalization in Exciton Transport in Organic Semiconductors: A Multiscale Study

Rubrene analogues with the aggregation-induced emission enhancement behaviour

SSH-Hamiltonian description of the electronic structure and vibrational properties of polyparaphenylene vinylene

article

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

article

Side Chain Engineering of Copolymers Based on Bithiazole and Benzodithiophene for Enhanced Photovoltaic Performance

Side Chain Engineering of Polythiophene Derivatives with a Thienylene–Vinylene Conjugated Side Chain for Application in Polymer Solar Cells

article published in 2012

Single Crystalline Nanotubes from Small Organic Molecules

Single Crystalline Submicrotubes from Small Organic Molecules

Singlet and Triplet Exciton Formation Rates in Conjugated Polymer Light-Emitting Diodes

artículo científico publicado en 2000

Singlet and triplet exciton formation rates in conjugated polymer LEDs

Singlet-triplet splitting of geminate electron-hole pairs in conjugated polymers

artículo científico publicado en 2004

Singlet-triplet splittings and their relevance to the spin-dependent exciton formation in light-emitting polymers: an EOM/CCSD study.

artículo científico publicado en 2006

Size-dependent exciton chirality in (R)-(+)-1,1'-bi-2-naphthol dimethyl ether nanoparticles

artículo científico publicado en 2004

Size-tunable emission from 1,3-diphenyl-5-(2-anthryl)-2-pyrazoline nanoparticles

artículo científico publicado en 2003

Solid supramolecular architecture of a perylene diimide derivative for fluorescent enhancement

artículo científico publicado en 2012

Solution-Processed, High-Performance Nanoribbon Transistors Based on Dithioperylene

article

Solution-processed solid solution of a novel carbazole derivative for high-performance blue phosphorescent organic light-emitting diodes

artículo científico publicado en 2010

Solvent effects on the optical spectra and excited-state decay of triphenylamine-thiadiazole with hybridized local excitation and intramolecular charge transfer

artículo científico publicado en 2014

Spectral Signature of Intrachain and Interchain Polarons in Donor-Acceptor Copolymers

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

artículo científico

Spectroscopic Study of Electron and Hole Polarons in a High-Mobility Donor–Acceptor Conjugated Copolymer

Spin−Orbit Coupling and Intersystem Crossing in Conjugated Polymers: A Configuration Interaction Description

Spontaneously aggregated chiral nanostructures from achiral tripod-terpyridine

Static and dynamic optical nonlinearities in conjugated polymers: Third-harmonic generation and the dc Kerr effect in polyacetylene, polyparaphenylene vinylene, and polythienylene vinylene

artículo científico publicado en 1992

Static and dynamic third-harmonic generation in long polyacetylene and polyparaphenylene vinylene chains

artículo científico publicado en 1991

Static and dynamic third-order susceptibilities in conjugated polymers: Hückel theory and VEH approach

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

artículo científico publicado en 2013

Strong Solid-State Fluorescence Induced by Restriction of the Coordinate Bond Bending in Two-Coordinate Copper(I)-Carbene Complexes

artículo científico publicado en 2019

Structural and magnetic studies of quinoline and N-methyl quinolinium-substituted nitronyl nitroxides

Structure to Property Relationships for Multiphoton Absorption in Covalently Linked Porphyrin Dimers: A Correction Vector INDO/MRDCI Study

artículo científico publicado en 2007

Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores

artículo científico publicado en 2006

Structures, electronic states, and electroluminescent properties of a zinc(II) 2-(2-hydroxyphenyl)benzothiazolate complex

artículo científico publicado en 2003

Structures, electronic states, photoluminescence, and carrier transport properties of 1,1-disubstituted 2,3,4,5-tetraphenylsiloles

artículo científico publicado en 2005

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

Sulfur-Bridged Annulene-TCNQ Co-Crystal: A Self-Assembled ‘‘Molecular Level Heterojunction’’ with Air Stable Ambipolar Charge Transport Behavior

artículo científico publicado en 2012

Super-exchange-induced high performance charge transport in donor–acceptor copolymers

Suppressing charge recombination in small-molecule ternary organic solar cells by modulating donor-acceptor interfacial arrangements

Supramolecular engineering of charge transfer in wide bandgap organic semiconductors with enhanced visible-to-NIR photoresponse

artículo científico publicado en 2021

Symmetrized density-matrix renormalization-group method for excited states of Hubbard models

artículo científico publicado en 1996

Synergistic Photomodulation of Capacitive Coupling and Charge Separation Toward Functional Organic Field-Effect Transistors with High Responsivity

Synthesis and Characterization of N,N′-Substituted 15,15,16,16-Tetracyano-6,13-pentacenequinodimethane-2,3,9,10-tetracarboxylic Diimide Derivatives

Synthesis and Photovoltaic Properties of a Solution-Processable Organic Molecule Containing Triphenylamine and DCM Moieties

Synthesis and third-order optical nonlinearities of nickel complexes of 8-hydroxyquinoline derivatives

scholarly article by Yan Qian et al published May 2010 in Optics Communications

The Impact of Interlayer Electronic Coupling on Charge Transport in Organic Semiconductors: A Case Study on Titanylphthalocyanine Single Crystals.

artículo científico publicado en 2016

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

article

The correction vector method for three-photon absorption: the effects of pi conjugation in extended rylenebis(dicarboximide)s

artículo científico publicado en 2006

The density matrix renormalization group method: Application to the low-lying electronic states in conjugated polymers

The dominant one- and two-photon excited states in the nonlinear optical response of octatetraene: ab initio versus semiempirical theoretical descriptions

The evolution of the localized interface optical-phonon modes in a finite superlattice with a structural defect

The isotope effect on charge transport for bithiophene and di(n-hexyl)-bithiophene: impacts of deuteration position, deuteration number and side chain substitution position

The quasi-band-structure description of conjugated oligomers

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

article published in 2009

The spectrum of third-order nonlinear susceptibility of trans-polyacetylene

Theoretical Designs of Molecular Photonics Materials

Theoretical Investigation of the Magnetic Dipole and Electric Quadrupole Contributions to the Second-Harmonic Generation in C60 and C70

Theoretical Investigations on the Roles of Intramolecular Structure Distortion versus Irregular Intermolecular Packing in Optical Spectra of 6T Nanoparticles

article published in 2017

Theoretical Prediction of Isotope Effects on Charge Transport in Organic Semiconductors.

artículo científico publicado en 2014

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

Theoretical characterization of phenylene-based oligomers, polymers, and dendrimers

article published in 1999

Theoretical comparative studies of charge mobilities for molecular materials: Pet versus bnpery

article

Theoretical evolution of the third-order molecular polarizabilities as a function of chain length in thiophene and pyrrole oligomers

Theoretical insights into the charge transport in perylene diimides based n-type organic semiconductors

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Theoretical investigation of the effect of doping on the electronic properties of polyparaphenylene vinylene

Theoretical investigation of the lowest singlet and triplet states in poly(paraphenylene vinylene)oligomers

Theoretical investigation of the negative differential resistance in squashed C60 molecular device

Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties

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

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Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions

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Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors

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Theoretical study of the low-lying electronic excited states for molecular aggregates

Theoretical study of thiophene oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties

Theory of Long-Lived Room-Temperature Phosphorescence in Organic Aggregates

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Theory of excited state decays and optical spectra: application to polyatomic molecules

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Thiazolothiazole-containing polythiophenes with low HOMO level and high hole mobility for polymer solar cells

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Thin film field-effect transistors of 2,6-diphenyl anthracene (DPA).

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Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature

Toward Quantitative Prediction of Charge Mobility in Organic Semiconductors: Tunneling Enabled Hopping Model

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Toward quantitative prediction of molecular fluorescence quantum efficiency: role of duschinsky rotation.

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Towards a better understanding of polymer-based light-emitting diodes: a theoretical insight into the basic phenomena

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

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Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study

Tuning the fluorescence of 1-imino nitroxide pyrene with two chemical inputs: mimicking the performance of an “AND” gate

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Two-Photon Absorption in Quadrupolar Bis(acceptor)-Terminated Chromophores with Electron-Rich Bis(heterocycle)vinylene Bridges

Two-band model description of electroabsorption and third-harmonic generation in 1-D MX linear chains

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UV photocurrent spectroscopy in poly(p-phenylene vinylene) and derivatives

Ultrafast photoexcitation dynamics in a ladder-type oligophenyl

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Understanding Carrier Transport in Organic Semiconductors: Computation of Charge Mobility Considering Quantum Nuclear Tunneling and Delocalization Effects

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

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Understanding the efficiency drooping of the deep blue organometallic phosphors: a computational study of radiative and non-radiative decay rates for triplets

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Using the isotope effect to probe an aggregation induced emission mechanism: theoretical prediction and experimental validation

Vibration Correlation Function Investigation on the Phosphorescence Quantum Efficiency and Spectrum for Blue Phosphorescent Ir(III) Complex

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Vibration correlation function formalism of radiative and non-radiative rates for complex molecules

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Water transport and purification in nanochannels controlled by asymmetric wettability

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Waterchromism of protonated photomerocyanine dye

White light emission from a single organic molecule with dual phosphorescence at room temperature

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