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Lista de obras de Jean-Luc Brédas

2,6-Diacylnaphthalene-1,8:4,5-bis(dicarboximides): synthesis, reduction potentials, and core extension

artículo científico publicado en 2012

25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies

artículo científico

A Joint Experimental and Theoretical Study of the Infrared Spectra of 2-Methyl-4-nitroaniline Crystals Oriented on Nanostructured Poly(Tetrafluoroethylene) Substrates

A Joint Experimental and Theoretical Study of the Interaction between Aluminum and Electroluminescent Polymers: Cyano Derivatives of Poly(p-phenylene vinylene)

artículo científico publicado en 1997

A Molybdenum Dithiolene Complex asp-Dopant for Hole-Transport Materials: A Multitechnique Experimental and Theoretical Investigation

article

A New Class of Cyanine-like Dyes with Large Bond-Length Alternation

artículo científico publicado en 2009

A New Class of Mixed-Valence Systems with Orbitally Degenerate Organic Redox Centers. Examples Based on Hexa-Rhenium Molecular Prisms

artículo científico publicado en 2006

A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures

artículo científico publicado en 2017

A Thiazole–Naphthalene Diimide Based n-Channel Donor–Acceptor Conjugated Polymer

A Universal Method to Produce Low-Work Function Electrodes for Organic Electronics

scientific article published in Science

A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic solar cells

article

A density functional theory investigation of the electronic structure and spin moments of magnetite

artículo científico publicado en 2014

A green emitting, alkoxy disubstituted poly(p-phenylene vinylene) for Electroluminescent Devices

A mixed-valence bis(diarylamino)stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues.

artículo científico publicado en 2005

A multimode analysis of the gas-phase photoelectron spectra in oligoacenes

artículo científico publicado en 2004

A spray-processable, low bandgap, and ambipolar donor-acceptor conjugated polymer

artículo científico publicado en 2009

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

A unified description of linear and nonlinear polarization in organic polymethine dyes

scientific article published on 01 July 1994

Ab initio effective Hamiltonian study of the electronic properties of conjugated polymers

Absorption and Emission in Quaterthienyl Thin Films

Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

artículo científico publicado en 2016

Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error

artículo científico publicado en 2014

Alternating oligo(p-phenylene vinylene)--perylene bisimide copolymers: synthesis, photophysics, and photovoltaic properties of a new class of donor--acceptor materials

artículo científico publicado en 2003

Ambipolar Transport in Organic Conjugated Materials

article

An Error and Efficiency Analysis of Approximations to Møller−Plesset Perturbation Theory

artículo científico publicado en 2010

An anionic organic mixed-valence system with a remarkably well-resolved vibrational structure in its intervalence band

artículo científico publicado en 2003

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

artículo científico publicado en 2011

Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

article by Denis Jacquemin et al published 8 October 2001 in Journal of Chemical Physics

Applied physics. When electrons leave holes in organic solar cells

artículo científico publicado en 2014

Aromatic Amines: A Comparison of Electron-Donor Strengths

artículo científico publicado en 2005

Assembly and Characterization of Well-Defined High-Molecular-Weight Poly(p-phenylene) Polymer Brushes

Assessing the nature of the charge-transfer electronic states in organic solar cells

artículo científico publicado en 2018

Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra

artículo científico publicado en 2012

Band structure calculations on one-dimensional stacks of extended phthalocyanine-based macrocycles

Band structure of YBa2Cu3Ox in relation with the oxygen vacancy distribution

Benchmarking Density Functional Theory Approaches for the Description of Symmetry Breaking in Long Polymethine Dyes

Benchmarking Post-Hartree-Fock Methods To Describe the Nonlinear Optical Properties of Polymethines: An Investigation of the Accuracy of Algebraic Diagrammatic Construction (ADC) Approaches

artículo científico publicado en 2016

Benzo[1,2-b:6,5-b′]dithiophene(dithiazole)-4,5-dione derivatives: synthesis, electronic properties, crystal packing and charge transport

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

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

Bis(carbazolyl) derivatives of pyrene and tetrahydropyrene: synthesis, structures, optical properties, electrochemistry, and electroluminescence

article by Bilal R. Kaafarani et al published 2013 in Journal of Materials Chemistry C

Bis(dioxaborine) compounds with large two-photon cross sections, and their use in the photodeposition of silver

Bis-aryl substituted dioxaborines as electron-transport materials: a comparative density functional theory investigation with oxadiazoles and siloles

Bis[bis-(4-alkoxyphenyl)amino] derivatives of dithienylethene, bithiophene, dithienothiophene and dithienopyrrole: palladium-catalysed synthesis and highly delocalised radical cations

scientific article published on 01 January 2007

Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation

artículo científico publicado en 2014

Bond Ellipticity Alternation: An Accurate Descriptor of the Nonlinear Optical Properties of π-Conjugated Chromophores

artículo científico publicado en 2018

Borderline Class II/III Ligand-Centered Mixed Valency in a Porphyrinic Molecular Rectangle

artículo científico publicado en 2005

Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s

artículo científico publicado en 2005

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

Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR

Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thienothiophene) [PBTTT]

Characterization of the Valence and Conduction Band Levels of n = 1 2D Perovskites: A Combined Experimental and Theoretical Investigation

Characterization of the interface dipole at organic/ metal interfaces

artículo científico publicado en 2002

Characterization of the molecular parameters determining charge transport in anthradithiophene

scientific article published on 01 May 2004

Characterizing the Polymer:Fullerene Intermolecular Interactions

Charge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) (PBTTT)

Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ): A Density Functional Theory Study

article

Charge Transport in Organic Semiconductors: A Multiscale Modeling

Charge delocalization through benzene, naphthalene, and anthracene bridges in π-conjugated oligomers: an experimental and quantum chemical study

artículo científico publicado en 2013

Charge hopping in organic semiconductors: influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks

artículo científico publicado en 2006

Charge separation in localized and delocalized electronic states in polymeric semiconductors

artículo científico publicado en 1998

Charge transport in oligo phenylene and phenylene–thiophene nanofibers

Charge transport in organic semiconductors

scientific article published on 23 March 2007

Charge transport parameters of the pentathienoacene crystal

artículo científico publicado en 2007

Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships

artículo científico publicado en 2004

Charge-Transfer Dynamics in the Lowest Excited State of a Pentacene-Fullerene Complex: Implications for Organic Solar Cells.

artículo científico publicado en 2017

Charge-Transfer Localization in Molecularly Doped Thiophene-Based Donor Polymers

article published in 2010

Charge-Transfer States in Organic Solar Cells: Understanding the Impact of Polarization, Delocalization, and Disorder

artículo científico publicado en 2017

Charge-Transport Parameters of Acenedithiophene Crystals: Realization of One-, Two-, or Three-Dimensional Transport Channels through Alkyl and Phenyl Derivatizations

article published in 2012

Charge-Transport Properties of para-Hexaphenylene Nanofibers

Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals

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

Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: a molecular picture

scientific article published on 01 November 2004

Charge-transfer excitations steer the Davydov splitting and mediate singlet exciton fission in pentacene

artículo científico publicado en 2013

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

Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study

artículo científico publicado en 2002

Chemical Control over Nucleation and Anisotropic Growth of Two-Dimensional Covalent Organic Frameworks

scientific article published on 11 November 2019

Chemistry. Excitons surf along conjugated polymer chains

artículo científico publicado en 2009

Chromophores in phenylenevinylene-based conjugated polymers: role of conformational kinks and chemical defects

scientific article published on 01 August 2006

Closely Stacked Oligo(phenylene ethynylene)s: Effect of π-Stacking on the Electronic Properties of Conjugated Chromophores ⬇️

artículo científico publicado el 12 de abril de 2012

Colorless Molecular Dopants for Low-Operating-Voltage Nematic Liquid Crystals

Comment on "Electron correlation and bond alternation in polymers"

scientific article published on 01 November 1989

Comment on "Role of disorder in the conduction mechanism of polyanilines"

scientific article published on 01 July 1990

Communication: orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

scientific article published on 01 October 2011

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

article published in 1998

Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods

scientific article published on 26 January 2007

Comparison of the Impact of Zinc Vacancies on Charge Separation and Charge Transfer at ZnO/Sexithienyl and ZnO/Fullerene Interfaces

artículo científico publicado en 2015

Comparison of thiophene-pyrrole oligomers with oligothiophenes: a joint experimental and theoretical investigation of their structural and spectroscopic properties.

artículo científico publicado en 2010

Computational Design of Functional Materials

Computational Methodologies for Developing Structure–Morphology–Performance Relationships in Organic Solar Cells: A Protocol Review

article published in 2016

Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives

Controlled conjugated backbone twisting for an increased open-circuit voltage while having a high short-circuit current in poly(hexylthiophene) derivatives

artículo científico publicado en 2012

Correction to "Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion".

artículo científico publicado en 2013

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

Correction: Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs

Corrections to "Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives"

artículo científico publicado en 2019

Correlating Non-Geminate Recombination with Film Structure: A Comparison of Polythiophene: Fullerene Bilayer and Blend Films

artículo científico publicado en 2014

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

Critical role of intermediate electronic states for spin-flip processes in charge-transfer-type organic molecules with multiple donors and acceptors

artículo científico publicado en 2019

Cyanine-like dyes with large bond-length alternation

artículo científico publicado en 2013

Cyclometallated Pt(II) and Pd(II) complexes with a trithiacrown ligand.

artículo científico publicado en 2008

DFT Elucidation of Materials Properties

artículo científico publicado en 2014

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

Defect-driven interfacial electronic structures at an organic/metal-oxide semiconductor heterojunction.

artículo científico publicado en 2014

Delocalization in platinum-alkynyl systems: a metal-bridged organic mixed-valence compound

artículo científico publicado en 2004

Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

scientific article published on 07 August 2020

Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model

artículo científico publicado en 2016

Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

Design of Efficient Ambipolar Host Materials for Organic Blue Electrophosphorescence: Theoretical Characterization of Hosts Based on Carbazole Derivatives ⬇️

artículo científico publicado el 13 de octubre de 2011

Design of emission ratiometric metal-ion sensors with enhanced two-photon cross section and brightness

artículo científico publicado en 2007

Design of organic molecules with large two-photon absorption cross sections.

artículo científico publicado en 1998

Design of polymethine dyes with large third-order optical nonlinearities and loss figures of merit

artículo científico publicado en 2010

Design of π-Conjugated Organic Materials for One-Dimensional Energy Transport in Nanochannels

artículo científico publicado en 2005

Design rules for minimizing voltage losses in high-efficiency organic solar cells

artículo científico publicado en 2018

Determination of the hyperpolarizability of an octopolar molecular ion by hyper-Rayleigh scattering

artículo científico publicado en 1993

Dimers of Nineteen-Electron Sandwich Compounds: Crystal and Electronic Structures, and Comparison of Reducing Strengths

artículo científico publicado en 2014

Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths

artículo científico publicado en 2009

Direct observation of charge-induced pi -electronic structural changes in a conjugated polymer

scientific article published on 01 October 1989

Direct-Indirect Nature of the Bandgap in Lead-Free Perovskite Nanocrystals

artículo científico publicado en 2017

Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores.

artículo científico publicado en 2015

Dithieno[3,2-a:2′,3′-c]phenazine-based chemical probe for anions: a spectroscopic study of binding

scholarly article in RSC Advances, vol. 5 no. 54, 2015

Donor Conjugated Polymers with Polar Side Chain Groups: The Role of Dielectric Constant and Energetic Disorder on Photovoltaic Performance

Doping molecular wires

artículo científico publicado en 2009

Dynamic structure factor and excitons in TPD

scholarly article in Physical Review B, vol. 61 no. 3, January 2000

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 in physisorbed monolayers of 5-alkoxy-isophthalic acid derivatives at the liquid/solid interface investigated by scanning tunneling microscopy

scientific article published on 01 October 2000

Dynamics, Miscibility, and Morphology in Polymer:Molecule Blends: The Impact of Chemical Functionality

Effect of Bulky Substituents on Thiopyrylium Polymethine Aggregation in the Solid State: A Theoretical Evaluation of the Implications for All-Optical Switching Applications

Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge-Transfer States in Organic Solar Cells

Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional.

artículo científico publicado en 2017

Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61–Butyl Acid Methyl Ester (PCBM)

Effect of Substituents on the Electronic Structure and Degradation Process in Carbazole Derivatives for Blue OLED Host Materials

Effect of aryl substitution on the hole mobility of bis-diarylaminobiphenyl-doped polymer composites

article

Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors

artículo científico publicado en 2006

Effect of nonadiabaticity and disorder on nonlinear optical susceptibilities

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

Effect of the chromophore donor group and ferrocene doping on the dynamic range, gain, and phase shift in photorefractive polymers

artículo científico publicado en 2000

Effective conjugation and Raman intensities in oligo(para-phenylene)s: A microscopic view from first-principles calculations

artículo científico publicado en 2005

Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes ⬇️

artículo científico publicado el 19 de octubre de 2010

Efficient Electron Mobility in an All-Acceptor Napthalenediimide-Bithiazole Polymer Semiconductor with Large Backbone Torsion

article

Efficient Naphthalenediimide-Based Hole Semiconducting Polymer with Vinylene Linkers between Donor and Acceptor Units

Efficient acceptor groups for NLO chromophores: competing inductive and resonance contributions in heterocyclic acceptors derived from 2-dicyanomethylidene-3-cyano-4,5,5-trimethyl-2,5-dihydrofuran

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

Electrode Work Function Engineering with Phosphonic Acid Monolayers and Molecular Acceptors: Charge Redistribution Mechanisms

Electrode Work Function Engineering with Phosphonic Acid Monolayers and Molecular Acceptors: Charge Redistribution Mechanisms

Electroluminescence in conjugated polymers

artículo científico publicado en 1999

Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenylsiloles: direct measurements and comparison with experimental and theoretical estimates

artículo científico publicado en 2005

Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices†

article

Electronic Properties of 1,5-Diaminonaphthalene:Tetrahalo-1,4-benzoquinone Donor–Acceptor Cocrystals

Electronic Properties of Mixed-Stack Organic Charge-Transfer Crystals

article

Electronic Structure of the Perylene–Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

Electronic and Charge-Transport Properties of the Au3(CH3N═COCH3)3 Crystal: A Density Functional Theory Study

Electronic and optical properties of 4H-cyclopenta[2,1-b:3,4-b']bithiophene derivatives and their 4-heteroatom-substituted analogues: a joint theoretical and experimental comparison.

artículo científico publicado en 2010

Electronic and vibrational properties of nickel sulfides from first principles.

artículo científico publicado en 2007

Electronic and vibronic contributions to two-photon absorption in donor-acceptor-donor squaraine chromophores

artículo científico publicado en 2008

Electronic coupling in tetraanisylarylenediamine mixed-valence systems: the interplay between bridge energy and geometric factors

artículo científico publicado en 2005

Electronic couplings in organic mixed-valence compounds: the contribution of photoelectron spectroscopy

scientific article published on 01 March 2004

Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study

artículo científico publicado en 2004

Electronic evolution of poly(3,4-ethylenedioxythiophene) (PEDOT): from the isolated chain to the pristine and heavily doped crystals

artículo científico publicado en 2008

Electronic properties of dinuclear ruthenium—acetylide complexes: electrochemical and theoretical characterization

Electronic properties of silole-based organic semiconductors

artículo científico publicado en 2004

Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study.

artículo científico publicado en 2010

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 metal-free porphine: A valence effective hamiltonian theoretical investigation

Electronic structure of polydithieno[3,4-b;3',4'-d]thiophene, a small bandgap conjugated polymer

article published in 1993

Electronic structure of polyimide and related monomers: Theory and experiment

artículo científico publicado en 1990

Electronic structure of polysilane oligomers

Electronic structure of polysilanes: influence of substitution and conformation

Electronic structure of self-assembled (fluoro)methylthiol monolayers on the Au(111) surface: Impact of fluorination and coverage density

Electronic structure of the pentacene single crystal: relation to transport properties

artículo científico publicado en 2001

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

Electronically Coupled 2D Polymer/MoS2 Heterostructures

artículo científico publicado en 2020

Electrons are transported through phenylene-ethynylene oligomer monolayers via localized molecular orbitals

artículo científico publicado en 2004

Emergence of an Antiferromagnetic Mott Insulating Phase in Hexagonal π-Conjugated Covalent Organic Frameworks

artículo científico publicado en 2019

Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

artículo científico publicado en 2017

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

Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations

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

artículo científico publicado en 1993

Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case

scientific article published on 18 January 2011

Evolution of the electronic structure of polyacetylene and polythiophene as a function of doping level and lattice conformation

artículo científico publicado en 1988

Excited state intramolecular proton transfer in 2-(2'-arylsulfonamidophenyl)benzimidazole derivatives: insights into the origin of donor substituent-induced emission energy shifts

artículo científico publicado en 2007

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

Excited-state localization effects in alternating meta- and para-linked poly(phenylene-vinylene)s

Excited-state properties and emission spectra of nonplanar heterocyclic helicenes

scientific article published on 01 September 2006

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

Exciton migration in rigid-rod conjugated polymers: an improved Förster model

artículo científico publicado en 2005

Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry

artículo científico publicado en 2009

Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites

Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films

artículo científico publicado en 2008

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

scientific article published on 01 November 2006

Factors Governing Intercalation of Fullerenes and Other Small Molecules Between the Side Chains of Semiconducting Polymers Used in Solar Cells

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

First-principles study of the geometric and electronic structure ofAu13clusters: Importance of the prism motif

scholarly article in Physical Review B, vol. 77 no. 16, April 2008

First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors

artículo científico publicado en 2007

Fluorenyl-substituted silole molecules: geometric, electronic, optical, and device properties

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

article

Fullerene-carbene Lewis acid-base adducts.

artículo científico publicado en 2011

Fused electron deficient semiconducting polymers for air stable electron transport

artículo científico publicado en 2018

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 Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and ab Initio Study

artículo científico publicado en 1997

Green emission from poly(fluorene)s: The role of oxidation

Halogen Migration in Hybrid Perovskites: The Organic Cation Matters

artículo científico publicado en 2018

Heresy in the world of organic nonlinear optics

artículo científico publicado en 1995

Hexaazatriphenylene (HAT) versus tri-HAT: The Bigger the Better?

artículo científico publicado en 2011

High charge-carrier mobility in an amorphous hexaazatrinaphthylene derivative.

artículo científico publicado en 2005

High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives

artículo científico publicado en 2016

High stability and luminescence efficiency in donor-acceptor neutral radicals not following the Aufbau principle

artículo científico publicado en 2019

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 Dipolar, Optically Nonlinear Adducts of Tetracyano-p-quinodimethane: Synthesis, Physical Characterization, and Theoretical Aspects

scientific article published in 1997

Highly polar chromophores in poled polymer films characterised by second harmonic generation

Hole- and electron-vibrational couplings in oligoacene crystals: intramolecular contributions.

artículo científico publicado en 2002

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

artículo científico publicado en 2007

Humidity Sensing through Reversible Isomerization of a Covalent Organic Framework

artículo científico publicado en 2020

Hydrolytic Stability of Boronate Ester-Linked Covalent Organic Frameworks

Impact of Bidirectional Charge Transfer and Molecular Distortions on the Electronic Structure of a Metal-Organic Interface

scientific article published in Physical Review Letters

Impact of Bulk Aggregation on the Electronic Structure of Streptocyanines: Implications for the Solid-State Nonlinear Optical Properties and All-Optical Switching Applications

Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence Materials

artículo científico publicado en 2017

Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C60 Interfaces: A Density Functional Theory Study

article

Impact of Electronic Coupling, Symmetry, and Planarization on One- and Two-Photon Properties of Triarylamines with One, Two, or Three Diarylboryl Acceptors ⬇️

artículo científico publicado el 9 de abril de 2012

Impact of Fluorine Substituents on π-Conjugated Polymer Main-Chain Conformations, Packing, and Electronic Couplings

artículo científico publicado en 2016

Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors

artículo científico publicado en 2016

Impact of Phonon Dispersion on Nonlocal Electron–Phonon Couplings in Organic Semiconductors: The Naphthalene Crystal as a Case Study

Impact of conformation on the dipole moment of bis-triarylamine derivatives

Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals

scholarly article in Physical Review B, vol. 90 no. 16, October 2014

Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency.

artículo científico publicado en 2017

Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene.

artículo científico publicado en 2014

Impact of morphology on polaron delocalization in a semicrystalline conjugated polymer

artículo científico publicado en 2017

Impact of perfluorination on the charge-transport parameters of oligoacene crystals

artículo científico publicado en 2009

Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters

artículo científico publicado en 2020

Impact of the Nature of the Excited-State Transition Dipole Moments on the Third-Order Nonlinear Optical Response of Polymethine Dyes for All-Optical Switching Applications

Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells

Impact of the computational method on the geometric and electronic properties of oligo(phenylene vinylene) radical cations

artículo científico publicado en 2005

Improving the Stability of Organic Semiconductors: Distortion Energy versus Aromaticity in Substituted Bistetracene

Increased Exciton Delocalization of Polymer upon Blending with Fullerene

artículo científico publicado en 2018

Influence of Interchain Interactions on the Absorption and Luminescence of Conjugated Oligomers and Polymers:  A Quantum-Chemical Characterization

artículo científico publicado en 2002

Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes

scientific article published on 24 September 2014

Influence of annelation on the electronic properties of phthalocyanine macrocycles

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

article

Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene.

artículo científico publicado en 2009

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

Influence of molecular conformation on organic/metal interface energetics

Influence of ring-torsion dimerization on the band gap of aromatic conjugated polymers

artículo científico publicado en 1991

Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single Crystals

article published in 2017

Integer Charge Transfer and Hybridization at an Organic Semiconductor/Conductive Oxide Interface

Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study

article

Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene

artículo científico publicado en 2010

Interchain vs. intrachain energy transfer in acceptor-capped conjugated polymers

artículo científico publicado en 2002

Interface Energetics and Level Alignment at Covalent Metal-Molecule Junctions: π-Conjugated Thiols on Gold

artículo científico publicado en 2006

Intermixing at the pentacene-fullerene bilayer interface: a molecular dynamics study

artículo científico publicado en 2012

Intermolecular interactions in the molecular ferromagnetic NH4Ni(mnt)2· H2O

artículo científico publicado en 1996

Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

Intersystem Crossing Processes in Nonplanar Aromatic Heterocyclic Molecules

scientific article published on 02 October 2007

Intervalence transitions in the mixed-valence monocations of bis(triarylamines) linked with vinylene and phenylene-vinylene bridges

artículo científico publicado en 2005

Intra- and intermolecular proton transfer in 1H(2H)-1,2,3-triazole based systems

artículo científico publicado en 2006

Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF)

scientific article published on 04 June 2019

Intramolecular electron-transfer rates in mixed-valence triarylamines: measurement by variable-temperature ESR spectroscopy and comparison with optical data

artículo científico publicado en 2009

Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study

artículo científico publicado en 2013

Intrinsic Lead Ion Emissions in Zero-Dimensional Cs4PbBr6 Nanocrystals

Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective

article

Investigation of the linear and nonlinear optical response of edge-linked conjugated zinc porphyrin oligomers by optical spectroscopy and configuration interaction techniques

Ion-modulated radical doping of spiro-OMeTAD for more efficient and stable perovskite solar cells

artículo científico publicado en 2022

Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach

artículo científico publicado en 2016

Isoindigo-3,4-Difluorothiophene Polymer Acceptors Yield "All-Polymer" Bulk-Heterojunction Solar Cells with over 7 % Efficiency

artículo científico publicado en 2017

Isoindigo-3,4-Difluorothiophene Polymer Acceptors Yield “All-Polymer” Bulk-Heterojunction Solar Cells with over 7 % Efficiency

Isolation and crystal structures of two singlet bis(triarylamine) dications with nonquinoidal geometries

artículo científico publicado en 2006

Ketonic Defects in Ladder-type Poly(p-phenylene)s

Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error

artículo científico publicado en 2017

Langmuir-Blodgett Thin Films of Diketopyrrolopyrrole-Based Amphiphiles

artículo científico publicado en 2018

Large Out-of-Plane Deformations of Two-Dimensional Covalent Organic Framework (COF) Sheets

scientific article published on 13 July 2018

Large molecular third-order optical nonlinearities in polarized carotenoids

artículo científico publicado en 1997

Lattice relaxation in linear polyenes

Limitations of Essential-State Models for the Description of Two-Photon Absorption Processes: The Example of Bis(dioxaborine)-Substituted Chromophores†

Limitations of the Förster Description of Singlet Exciton Migration: The Illustrative Example of Energy Transfer to Ketonic Defects in Ladder-type Poly(para-phenylenes)

Limits for Recombination in a Low Energy Loss Organic Heterojunction.

artículo científico publicado en 2016

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

Local Electronic Structure of Molecular Heterojunctions in a Single-Layer 2D Covalent Organic Framework

artículo científico publicado en 2018

Local Electronic Structure of a Single-Layer Porphyrin-Containing Covalent Organic Framework

artículo científico publicado en 2017

Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length.

artículo científico publicado en 2011

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

Lowest excited states and optical absorption spectra of donor–acceptor copolymers for organic photovoltaics: a new picture emerging from tuned long-range corrected density functionals ⬇️

artículo científico publicado el 7 de noviembre de 2012

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

Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties

Magnus' Green Salt Revisited: Impact of Platinum–Platinum Interactions on Electronic Structure and Carrier Mobilities

article

Mechanisms for enhancement of two-photon absorption in donor–acceptor conjugated chromophores

article published in 1998

Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor-acceptor-donor distyrylbenzenes

artículo científico publicado en 2004

Microphase separation at the surface of block copolymers, as studied with atomic force microscopy

scientific article published on 01 December 2000

Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno[3,2-b:2′,3′-d]thiophene

Mode-selective vibrational modulation of charge transport in organic electronic devices. ⬇️

artículo científico publicado en 2015

Modeling of nonlinear optic and ESR response of CDW MX Materials

Modification of the Surface Properties of Indium Tin Oxide with Benzylphosphonic Acids: A Joint Experimental and Theoretical Study

scholarly article by Peter J. Hotchkiss et al published 26 November 2009 in Advanced Materials

Molecular Engineering of Nonhalogenated Solution-Processable Bithiazole-Based Electron-Transport Polymeric Semiconductors

article published in 2015

Molecular Origin of the Temperature-Dependent Energy Migration in a Rigid-Rod Ladder-Phenylene Molecular Host

Molecular Understanding of Fullerene - Electron Donor Interactions in Organic Solar Cells

Molecular behavior of zero-dimensional perovskites

artículo científico publicado en 2017

Molecular dynamics simulations of nanocomposites based on poly(epsilon-caprolactone) grafted on montmorillonite clay

artículo científico publicado en 2005

Molecular electronics: Reflections on charge transport

artículo científico publicado en 2013

Molecular fluorescence lifetime fluctuations: on the possible role of conformational effects

artículo científico publicado en 2003

Molecular geometry and nonlinear optics

artículo científico publicado en 1994

Molecular modeling simulations of the morphology of polyphenylene dendrimers.

artículo científico publicado en 2007

Molecular structure and transport properties in thiophene-based polyheterocycles

Molecular understanding of organic solar cells: the challenges

artículo científico publicado en 2009

Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends

artículo científico publicado en 2015

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

Mono- and dicarbonyl-bridged tricyclic heterocyclic acceptors: synthesis and electronic properties

artículo científico publicado en 2011

Monodisperse poly(triacetylene) oligomers extending from monomer to hexadecamer: joint experimental and theoretical investigation of physical properties

scientific article published on 01 October 2000

N- and P-channel transport behavior in thin film transistors based on tricyanovinyl-capped oligothiophenes.

artículo científico publicado en 2006

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

Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells

Negative differential resistance behavior in conjugated molecular wires incorporating spacers: a quantum-chemical description.

artículo científico publicado en 2001

Negative differential resistance in phenylene ethynylene oligomers

artículo científico publicado en 2002

New class of soliton-supporting polymers: Theoretical predictions

artículo científico publicado en 1985

Noncovalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals

Noncovalent Interactions in Organic Electronic Materials

article

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

Nonempirical studies of the electronic properties of highly conducting polymers

Nonlinear Optical Properties of X(C6H5)4 (X = B–, C, N+, P+): A New Class of Molecules with a Negative Third-Order Polarizability

scientific article published on 23 July 2015

Nonlinear excitations in conjugated polymers: Characterization of ring torsional solitons in leucoemeraldine

artículo científico publicado en 1992

Nonlinear excitations in pernigraniline, the oxidized form of polyaniline

artículo científico publicado en 1989

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 properties of proteins measured by hyper-rayleigh scattering in solution

artículo científico publicado en 1993

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

Nonlocal electron-phonon coupling in organic semiconductor crystals: the role of acoustic lattice vibrations

artículo científico publicado en 2013

Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation

article

Nucleation and Growth of Covalent Organic Frameworks from Solution: The Example of COF-5.

artículo científico publicado en 2017

Nucleation-Elongation Dynamics of Two-Dimensional Covalent Organic Frameworks

artículo científico publicado en 2020

Odd-even effects in self-assembled monolayers of omega-(biphenyl-4-yl)alkanethiols: a first-principles study

artículo científico publicado en 2007

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

On the polarization of the green emission of polyfluorenes

article published in 2003

On the relationship between bond-length alternation and many-electron self-interaction error

artículo científico publicado en 2012

Open-Circuit Voltage in Organic Solar Cells: The Impacts of Donor Semicrystallinity and Coexistence of Multiple Interfacial Charge-Transfer Bands

Optical and redox properties of a series of 3,4-ethylenedioxythiophene oligomers

artículo científico publicado en 2002

Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport

article

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

artículo científico publicado en 2004

Order of Magnitude Effects of Thiazole Regioisomerism on the Near-IR Two-Photon Cross-Sections of Dipolar Chromophores

Organic Electronics: Does a Plot of the HOMO–LUMO Wave Functions Provide Useful Information?

article

Organic Field-Effect Transistors: A 3D Kinetic Monte Carlo Simulation of the Current Characteristics in Micrometer-Sized Devices

Organic Neutral Radical Emitters: Impact of Chemical Substitution and Electronic-State Hybridization on the Luminescence Properties

artículo científico publicado en 2020

Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals

artículo científico publicado en 2014

Organic light-emitting diodes based on arylamine molecules and polymers with a fluorene core

Organic photovoltaics

scientific article published on 01 November 2009

Organic semiconductors: Healing contact.

artículo científico publicado en 2013

Organic semiconductors: a theoretical characterization of the basic parameters governing charge transport

artículo científico publicado en 2002

Organic transistors: a polarized response

artículo científico publicado en 2006

Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study

Orientation of phenylphosphonic acid self-assembled monolayers on a transparent conductive oxide: a combined NEXAFS, PM-IRRAS, and DFT study.

artículo científico publicado en 2013

Oriented Growth of Al2O3:ZnO Nanolaminates for Use as Electron-Selective Electrodes in Inverted Polymer Solar Cells

Origin of high second- and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: the remarkable role of polarized aromatic groups

artículo científico publicado en 2003

Packing and Disorder in Substituted Fullerenes

Passivation of Molecular n-Doping: Exploring the Limits of Air Stability

Pathway Complexity in the Stacking of Imine-linked Macrocycles Related to Two-Dimensional Covalent Organic Frameworks

Pathways for Photoinduced Charge Separation in DNA Hairpins ⬇️

artículo científico publicado el 26 de noviembre de 2003

Phosphonic Acids for Interfacial Engineering of Transparent Conductive Oxides

artículo científico publicado en 2016

Photoemission study of the copper/poly(ethylene terephthalate) interface

artículo científico publicado en 1991

Photoexcitations in Poly(Paraphenylene Vinylene)

Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment

artículo científico publicado en 2005

Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight

artículo científico publicado en 2002

Photophysical properties of C60Cl6, C60Ph5Cl and C60Ph5H

Photophysical properties of an alkyne-bridged bis(zinc porphyrin)-perylene bis(dicarboximide) derivative

artículo científico publicado en 2009

Photophysical properties of ruthenium(II) polyazaaromatic compounds: a theoretical insight.

artículo científico publicado en 2004

Photovoltaic concepts inspired by coherence effects in photosynthetic systems

artículo científico publicado en 2016

Point Defects and Green Emission in Zero-Dimensional Perovskites

scientific article published on 10 September 2018

Polarization Energies at Organic-Organic Interfaces: Impact on the Charge Separation Barrier at Donor-Acceptor Interfaces in Organic Solar Cells

artículo científico publicado en 2016

Polarization energies in oligoacene semiconductor crystals

artículo científico publicado en 2008

Polaron lattice in highly conducting polyaniline: Theoretical and optical studies

artículo científico publicado en 1987

Polaron pair versus bipolaron on oligothiophene chains: a theoretical study of the singlet and triplet states

scientific article published on 01 April 2003

Polaron self-localization in white-light emitting hybrid perovskites

article by Daniele Cortecchia et al published 2017 in Journal of Materials Chemistry C

Polaron-pair binding due to interchain coupling in conjugated polymers

scientific article published on 01 November 1995

Polymeric EO modulators based on chiral structures

Polymethine materials with solid-state third-order optical susceptibilities suitable for all-optical signal-processing applications

Prediction of Remarkable Ambipolar Charge-Transport Characteristics in Organic Mixed-Stack Charge-Transfer Crystals

article

Preparation and characterization of pi-stacking quinodimethane oligothiophenes. Predicting semiconductor behavior and bandwidths from crystal structures and molecular orbital calculations.

artículo científico publicado en 2004

Probing charge transport in pi-stacked fluorene-based systems

artículo científico publicado en 2006

Protonation process of pernigraniline: A theoretical investigation

artículo científico publicado en 1989

Pyridine-Induced Dimensionality Change in Hybrid Perovskite Nanocrystals

Pyrroline Chromophores for Electro-Optics

article by Sei-Hum Jang et al published June 2006 in Chemistry of Materials

Quantitative relations between interaction parameter, miscibility and function in organic solar cells.

artículo científico publicado en 2018

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

Quantum-chemical investigation of second-order nonlinear optical chromophores: comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors.

artículo científico publicado en 2006

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

Quasi-One Dimensional Charge Transport Can Lead to Nonlinear Current Characteristics in Organic Field-Effect Transistors

article

Rationalization of the Selectivity in the Optimization of Processing Conditions for High-Performance Polymer Solar Cells Based on the Polymer Self-Assembly Ability

Recent progress in organic electronics and photonics: A perspective on the future of organic devices

article

Reduction of the Work Function of Gold by N-Heterocyclic Carbenes

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

Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence

artículo científico publicado en 2015

Resonant enhancement of two-photon absorption in substituted fluorene molecules

artículo científico publicado en 2004

Revealing competitive Forster-type resonance energy-transfer pathways in single bichromophoric molecules

artículo científico publicado en 2003

Revealing the Local Electronic Structure of a Single-Layer Covalent Organic Framework through Electronic Decoupling

artículo científico publicado en 2020

Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties

Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State

artículo científico publicado en 2015

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

article

STM Imaging of a Heptanuclear Ruthenium(II) Dendrimer, Mono-Add Layer on Graphite

artículo científico publicado en 2000

Scaling law for second-order hyperpolarizability in poly(triacetylene) molecular wires

scientific article published on 01 November 1999

Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives

scientific article published on 26 August 2019

Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq(3)).

artículo científico publicado en 2008

Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman-Kluk semiclassical initial value representation method

scientific article published on 01 December 2008

Single-electron transistor of a single organic molecule with access to several redox states.

artículo científico publicado en 2003

Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing

article published in 2017

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

Small optical gap molecules and polymers: using theory to design more efficient materials for organic photovoltaics.

artículo científico publicado en 2014

Small polarons in 2D perovskites

Soliton pair charge storage in doped polyene molecules: Evidence from photoelectron spectroscopy studies

artículo científico publicado en 1993

Spatial extent of the singlet and triplet excitons in transition metal‐containing poly‐ynes

article published in 1996

Spectroscopy and control of near-surface defects in conductive thin film ZnO

artículo científico publicado en 2016

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

Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering

artículo científico publicado en 2016

Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation

artículo científico publicado en 2008

Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes

artículo científico publicado en 2015

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

Steric control of the donor/acceptor interface: implications in organic photovoltaic charge generation

artículo científico publicado en 2011

Strain effects on the work function of an organic semiconductor

artículo científico publicado en 2016

Stretching and Breaking of a Molecular Junction

artículo científico publicado en 2006

Structural basis for semiconducting and metallic polymer dopant systems

Structural variations to a donor polymer with low energy losses

Structure and Disorder in Squaraine-C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor-Acceptor Interface

article

Structure, morphology, and optical properties of highly ordered films ofpara-sexiphenyl

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

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

artículo científico publicado en 2006

Substrate-induced variations of molecular packing, dynamics, and intermolecular electronic couplings in pentacene monolayers on the amorphous silica dielectric

artículo científico publicado en 2014

Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing

Suppression of the Keto-Emission in Polyfluorene Light-Emitting Diodes: Experiments and Models

Supramolecular Assembly of Complementary Cyanine Salt J-Aggregates.

artículo científico publicado en 2015

Surface Modification of Indium‐Tin‐Oxide Via Self‐Assembly of a Donor‐Acceptor Complex: A Density Functional Theory Study ⬇️

artículo científico publicado el 3 de noviembre de 2011

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

artículo científico publicado en 1996

Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors

article

Symmetry-specific electron-phonon coupling for electronic states near the Fermi energy of metallic polyaniline: resonant Raman scattering

Synthesis and Characterization of Novelpara- andmeta-Phenylenevinylene Derivatives: Fine Tuning of the Electronic and Optical Properties of Conjugated Materials

Synthesis and properties of isoindigo and benzo[1,2-b:4,5-b']bis[b]benzothiophene oligomers

artículo científico publicado en 2018

Synthesis and two-photon spectrum of a bis(porphyrin)-substituted squaraine.

artículo científico publicado en 2009

Synthesis, Crystal Structure, and Electronic Structure of a 5,15-Dialkylideneporphyrin: A TCNQ/Porphyrin Hybrid

article

Synthesis, Ionisation Potentials and Electron Affinities of Hexaazatrinaphthylene Derivatives

artículo científico publicado en 2007

Synthesis, spectroscopy, nonlinear optics, and theoretical investigations of thienylethynyl octopoles with a tunable core.

artículo científico publicado en 2009

Synthetic principles directing charge transport in low-band-gap dithienosilole-benzothiadiazole copolymers

artículo científico publicado en 2012

Temperature-Mediated Polymorphism in Molecular Crystals: The Impact on Crystal Packing and Charge Transport

article published in 2015

Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs

The Density of States and the Transport Effective Mass in a Highly Oriented Semiconducting Polymer: Electronic Delocalization in 1D.

artículo científico publicado en 2015

The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction

The WSPC Reference on Organic Electronics: Organic Semiconductors

article

The chemical and electronic structure of the interface between aluminum and conjugated polymers or molecules

scholarly article by P. Dannetun et al published March 1993 in Synthetic Metals

The conformation of amine- and amide-terminated poly(propylene imine) dendrimers as investigated by molecular simulation methods

scientific article published on 01 October 2005

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 influence of the counterion on the electronic structure in doped phenylene-based materials

article published in 2000

The interaction of aluminum and p-sexiphenyl

scholarly article by Norbert Koch et al published May 1999 in Synthetic Metals

The interface energetics of self-assembled monolayers on metals

artículo científico publicado en 2008

The nature of singlet excitons in oligoacene molecular crystals

artículo científico publicado en 2011

The quasi-band-structure description of conjugated oligomers

The valence electronic structure of isotactic polystyrene revisited

The vibrational reorganization energy in pentacene: molecular influences on charge transport

artículo científico publicado en 2002

Theoretical Characterization and Design of End-Substituted Distyrylbenzenes as Excitation Shuttles in One-Dimensional Channels

artículo científico publicado en 2004

Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules

artículo científico publicado en 2010

Theoretical Characterization of the Indium Tin Oxide Surface and of Its Binding Sites for Adsorption of Phosphonic Acid Monolayers

scholarly article by Pavel B. Paramonov et al published August 2008 in Chemistry of Materials

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

Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals.

artículo científico publicado en 2014

Theoretical and experimental studies of the interaction between sodium and oligothiophenes

artículo científico publicado en 1996

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

article published in 1999

Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: short intermolecular pi-pi interactions yield large electronic couplings and hole transport bandwidths

scientific article published on 01 January 2008

Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review

article

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

Theoretical investigation of the degradation mechanisms in host and guest molecules used in OLED active layers

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

Theoretical investigation of the lowest singlet and triplet excited states in oligo(phenylene vinylene)s and oligothiophenes

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

Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) with metal-free β-phthalocyanine

Theoretical studies of the aluminum/emeraldine interface

artículo científico publicado en 1994

Theoretical study of p- and n-type doping of the leucoemeraldine base form of polyaniline: Evolution of the geometric and electronic structure

artículo científico publicado en 1995

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

artículo científico publicado en 1994

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

scientific article published on 01 September 2011

Theoretical study of the electronic properties and crystal structure of poly(perinaphthalene): On the origin of high observed conductivities

Theoretical study of the surface modification of indium tin oxide with trifluorophenyl phosphonic acid molecules: impact of coverage density and binding geometry

scholarly article by Hong Li et al published 2010 in Journal of Materials Chemistry

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

Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

scholarly article in RSC Advances, vol. 4 no. 94, 2014

Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight

artículo científico publicado en 2018

Thieno[3,4-c ]Pyrrole-4,6-Dione-Based Polymer Acceptors for High Open-Circuit Voltage All-Polymer Solar Cells

Thieno[3,4-c]pyrrole-4,6-dione-3,4-difluorothiophene Polymer Acceptors for Efficient All-Polymer Bulk Heterojunction Solar Cells

artículo científico publicado en 2016

Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation

article

Three-dimensional packing structure and electronic properties of biaxially oriented poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) films

artículo científico publicado en 2012

Three-photon absorption in anthracene-porphyrin-anthracene triads: a quantum-chemical study

artículo científico publicado en 2004

Time dependent – density functional theory characterization of organic dyes for dye-sensitized solar cells

To bend or not to bend – are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity?

Topological Transformation of π-Conjugated Molecules Reduces Resistance to Crystallization.

artículo científico publicado en 2017

Torsion potential in polydiacetylene: accurate computations on oligomers extrapolated to the polymer limit

artículo científico publicado en 2010

Toward control of the metal-organic interfacial electronic structure in molecular electronics: a first-principles study on self-assembled monolayers of pi-conjugated molecules on noble metals.

artículo científico publicado en 2007

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

Transition from tunneling to hopping transport in long, conjugated oligo-imine wires connected to metals

artículo científico publicado en 2010

Triisopropylsilylethynyl-functionalized graphene-like fragment semiconductors: synthesis, crystal packing, and density functional theory calculations

artículo científico publicado en 2013

Triplet excimer formation in platinum-based phosphors: a theoretical study of the roles of Pt-Pt bimetallic interactions and interligand pi-pi interactions

artículo científico publicado en 2009

Tuning Hot Carrier Cooling Dynamics by Dielectric Confinement in Two-Dimensional Hybrid Perovskite Crystals

scientific article published on 21 October 2019

Tuning delocalization in the radical cations of 1,4-bis[4-(diarylamino)styryl]benzenes, 2,5-bis[4-(diarylamino)styryl]thiophenes, and 2,5-bis[4-(diarylamino)styryl]pyrroles through substituent effects

artículo científico publicado en 2012

Tuning the charge-transport parameters of perylene diimide single crystals via end and/or core functionalization: a density functional theory investigation

artículo científico publicado en 2010

Tuning the electronic and photophysical properties of heteroleptic iridium(III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective

artículo científico publicado en 2013

Tuning the two-photon absorption response of quadrupolar organic molecules

Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation

article by Shahar Keinan et al published August 2003 in Computational and Theoretical Chemistry

Two-Photon Absorption in Linear Bis-dioxaborine Compounds—The Impact of Correlation-Induced Oscillator-Strength Redistribution

artículo científico publicado en 2004

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

Two-photon absorption at telecommunications wavelengths in a dipolar chromophore with a pyrrole auxiliary donor and thiazole auxiliary acceptor.

artículo científico publicado en 2005

Two-photon absorption in quadrupolar pi-conjugated molecules: influence of the nature of the conjugated bridge and the donor-acceptor separation

artículo científico publicado en 2004

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

Ultrafast photoexcitation dynamics in a ladder-type oligophenyl

scholarly article in Physical Review B, vol. 66 no. 12, September 2002

Ultralow Doping in Organic Semiconductors: Evidence of Trap Filling

artículo científico publicado en 2012

Unconventional, chemically stable, and soluble two-dimensional angular polycyclic aromatic hydrocarbons: from molecular design to device applications.

artículo científico publicado en 2014

Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors

artículo científico publicado en 2013

Understanding the Relationships Among Molecular Structure, Excited-State Properties, and Polarizabilities of π-Conjugated Chromophores

Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems

artículo científico publicado en 2017

Unification of trap-limited electron transport in semiconducting polymers

artículo científico publicado en 2012

Unipolar Electron Transport Polymers: A Thiazole Based All-Electron Acceptor Approach

Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States

artículo científico publicado en 2017

Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal

Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers

artículo científico publicado en 2009

Using end groups to tune the linear and nonlinear optical properties of bis(dioxaborine)-terminated polymethine dyes

artículo científico publicado en 2010

Valence electronic structure of polystyrenes with different tacticities : how to go (or not to go) too far ? A joint theoretical and experimental approach

Vibration-assisted crystallization improves organic/dielectric interface in organic thin-film transistors

artículo científico publicado en 2013

Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study

article

Vibronic coupling in organic semiconductors: the case of fused polycyclic benzene-thiophene structures

artículo científico publicado en 2006

Vibronic coupling in the ground and excited states of oligoacene cations

scientific article published on 01 September 2006

Vibronic coupling in the ground and excited states of the naphthalene cation

artículo científico publicado en 2004

Voltage Losses in Organic Solar Cells: Understanding the Contributions of Intramolecular Vibrations to Nonradiative Recombinations

article

Work function reduction by a redox-active organometallic sandwich complex

Work-function modification of Au and Ag surfaces upon deposition of self-assembled monolayers: influence of the choice of the theoretical approach and the thiol decomposition scheme

scientific article published on 15 July 2013

dos Santos and Brédas reply

scientific article published on 01 March 1990

n-Dopants Based on Dimers of Benzimidazoline Radicals: Structures and Mechanism of Redox Reactions

artículo científico publicado en 2015

n-Doping of organic electronic materials using air-stable organometallics: a mechanistic study of reduction by dimeric sandwich compounds.

artículo científico publicado en 2012

π‐Stacked Oligo(phenylene vinylene)s Based on Pseudo‐Geminal Substituted [2.2]Paracyclophanes: Impact of Interchain Geometry and Interactions on the Electronic Properties ⬇️

artículo científico publicado el 12 de octubre de 2012

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