Jean-Luc Brédas
#47,635
Most Influential Person Now
Belgian professor of chemistry
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Chemistry
Jean-Luc Brédas's Degrees
- PhD Chemistry Université de Namur
Why Is Jean-Luc Brédas Influential?
(Suggest an Edit or Addition)According to Wikipedia, Jean-Luc Brédas is an American chemist, working at the University of Arizona. He was born in Fraire, Belgium, on 23 May 1954. He received his Ph.D. from the University of Namur, Belgium, in 1979. In 1988, he was appointed Professor at the University of Mons, Belgium, where he established the Laboratory for Chemistry of Novel Materials. While keeping an "Extraordinary Professorship" appointment in Mons, he moved to the US in 1999 and became Full Professor of Chemistry at the University of Arizona. In 2003, he moved to the Georgia Institute of Technology as Full Professor of Chemistry and Biochemistry. In July 2014, he took a 2-½-year leave of absence to King Abdullah University of Science and Technology where he served as Distinguished Professor of Materials Science and Engineering and Director of the KAUST Solar and Photovoltaics Research and Engineering Center. At Georgia Tech, where he resumed his activities in January 2017, he was Regents' Professor of Chemistry and Biochemistry and holds the Vasser-Woolley and Georgia Research Alliance Chair in Molecular Design. He was a Georgia Research Alliance Eminent Scholar from 2005 to 2020. In 2020, he returned to the University of Arizona where he is a Regents Professor in the Department of Chemistry and Biochemistry.
Jean-Luc Brédas's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Electroluminescence in conjugated polymers (1999) (4925)
- Charge transport in organic semiconductors. (2007) (2976)
- Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: a molecular picture. (2004) (2086)
- Design of organic molecules with large two-photon absorption cross sections. (1998) (1820)
- A Universal Method to Produce Low–Work Function Electrodes for Organic Electronics (2012) (1754)
- Polarons, bipolarons, and solitons in conducting polymers (1985) (1385)
- Molecular understanding of organic solar cells: the challenges. (2009) (1239)
- Introduction to Organic Thin Film Transistors and Design of n-Channel Organic Semiconductors (2004) (1105)
- THIRD-ORDER NONLINEAR OPTICAL RESPONSE IN ORGANIC MATERIALS : THEORETICAL AND EXPERIMENTAL ASPECTS (1994) (1088)
- Chain-length dependence of electronic and electrochemical properties of conjugated systems: polyacetylene, polyphenylene, polythiophene, and polypyrrole (1983) (1009)
- Organic semiconductors: A theoretical characterization of the basic parameters governing charge transport (2002) (988)
- Interchain Interactions in Organic π‐Conjugated Materials: Impact on Electronic Structure, Optical Response, and Charge Transport (2001) (710)
- Structure−Property Relationships for Two-Photon Absorbing Chromophores: Bis-Donor Diphenylpolyene and Bis(styryl)benzene Derivatives (2000) (698)
- Single-electron transistor of a single organic molecule with access to several redox states (2003) (669)
- Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors. (2006) (661)
- Electric Field Modulated Nonlinear Optical Properties of Donor-Acceptor Polyenes: Sum-Over-States Investigation of the Relationship between Molecular Polarizabilities (.alpha., .beta., and .gamma.) and Bond Length Alternation (1994) (644)
- Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: Anab initiostudy of the geometry and electronic-structure modifications upon doping (1984) (564)
- Polarons and bipolarons in polypyrrole: evolution of the band structure and optical spectrum upon doping (1984) (527)
- Design rules for minimizing voltage losses in high-efficiency organic solar cells (2018) (523)
- Comparative theoretical study of the doping of conjugated polymers: Polarons in polyacetylene and polyparaphenylene (1982) (462)
- Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States. (2017) (454)
- Origin of high second- and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: the remarkable role of polarized aromatic groups. (2003) (452)
- Characterization of the interface dipole at organic/ metal interfaces. (2002) (450)
- Influence of Interchain Interactions on the Absorption and Luminescence of Conjugated Oligomers and Polymers: A Quantum-Chemical Characterization (1998) (423)
- Quantitative relations between interaction parameter, miscibility and function in organic solar cells (2018) (413)
- Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships. (2004) (395)
- Conjugated polymeric materials : opportunities in electronics, optoelectronics and molecular electronics (1990) (390)
- Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy (2005) (386)
- Selective localization of carbon black in immiscible polymer blends: A useful tool to design electrical conductive composites (1994) (380)
- Unification of trap-limited electron transport in semiconducting polymers. (2012) (379)
- Organic Thin Film Transistors Based on N-Alkyl Perylene Diimides: Charge Transport Kinetics as a Function of Gate Voltage and Temperature (2004) (362)
- The vibrational reorganization energy in pentacene: molecular influences on charge transport. (2002) (361)
- Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules (2000) (350)
- Ab initio study of the nonlinear optical properties of urea: Electron correlation and dispersion effects (1995) (346)
- The interface energetics of self-assembled monolayers on metals. (2008) (344)
- Intermolecular interactions in the molecular ferromagnetic NH4Ni(mnt)2· H2O (1996) (326)
- Interfacial chemistry of Alq3 and LiF with reactive metals (2001) (323)
- Organic polymers based on aromatic rings (polyparaphenylene, polypyrrole, polythiophene): Evolution of the electronic properties as a function of the torsion angle between adjacent rings (1985) (321)
- High-efficiency electroluminescence and amplified spontaneous emission from a thermally activated delayed fluorescent near-infrared emitter (2018) (315)
- Relationship between band gap and bond length alternation in organic conjugated polymers (1985) (310)
- Large molecular third-order optical nonlinearities in polarized carotenoids. (1997) (308)
- Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation (2003) (304)
- Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit (2010) (299)
- Tuning the charge-transport parameters of perylene diimide single crystals via end and/or core functionalization: a density functional theory investigation. (2010) (297)
- Hole- and electron-vibrational couplings in oligoacene crystals: intramolecular contributions. (2002) (290)
- The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction (2012) (289)
- The exciton binding energy in luminescent conjugated polymers (1996) (289)
- Role of Dimensionality on the Two-Photon Absorption Response of Conjugated Molecules: The Case of Octupolar Compounds (2002) (287)
- Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment. (2005) (282)
- High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives. (2017) (279)
- A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetylene (1981) (276)
- Polarization energies in oligoacene semiconductor crystals. (2008) (275)
- Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals. (2014) (270)
- Exciton-dissociation and charge-recombination processes in pentacene/C60 solar cells: theoretical insight into the impact of interface geometry. (2009) (265)
- Structural basis for semiconducting and metallic polymer dopant systems (1982) (263)
- Mechanisms for enhancement of two-photon absorption in donor–acceptor conjugated chromophores (1998) (260)
- Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence. (2015) (260)
- Spin-Orbit Coupling and Intersystem Crossing in Conjugated Polymers: A Configuration Interaction Description (2001) (252)
- Charge‐Transfer and Energy‐Transfer Processes in π‐Conjugated Oligomers and Polymers: A Molecular Picture (2005) (252)
- Charge separation in localized and delocalized electronic states in polymeric semiconductors (1998) (242)
- Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight. (2018) (240)
- Experimental Demonstration of the Dependence of the First Hyperpolarizability of Donor-Acceptor-Substituted Polyenes on the Ground-State Polarization and Bond Length Alternation (1994) (239)
- CHARGE- AND ENERGY-TRANSFER PROCESSES AT POLYMER/POLYMER INTERFACES : A JOINT EXPERIMENTAL AND THEORETICAL STUDY (1999) (237)
- A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells (2011) (234)
- Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells (2020) (233)
- 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. (2007) (232)
- Thermochromism in poly(3‐hexylthiophene) in the solid state: A spectroscopic study of temperature‐dependent conformational defects (1988) (224)
- The nature of singlet excitons in oligoacene molecular crystals. (2011) (222)
- Solution-Processed Organic Solar Cells with Power Conversion Efficiencies of 2.5% using Benzothiadiazole/Imide-Based Acceptors (2011) (221)
- Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length. (2011) (214)
- Photovoltaic concepts inspired by coherence effects in photosynthetic systems. (2016) (214)
- Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold. (2006) (212)
- Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives (1986) (208)
- Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals. (2012) (206)
- Charge-transfer excitations steer the Davydov splitting and mediate singlet exciton fission in pentacene. (2013) (205)
- Transition from tunneling to hopping transport in long, conjugated oligo-imine wires connected to metals. (2010) (202)
- Exciton migration in rigid-rod conjugated polymers: an improved Förster model. (2005) (202)
- Ultralow doping in organic semiconductors: evidence of trap filling. (2012) (198)
- Donor-acceptor diphenylacetylenes : geometric structure, electronic structure, and second-order nonlinear optical properties (1993) (196)
- Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena (1999) (195)
- Extended squaraine dyes with large two-photon absorption cross-sections. (2006) (195)
- One- and Two-Photon Spectroscopy of Donor−Acceptor−Donor Distyrylbenzene Derivatives: Effect of Cyano Substitution and Distortion from Planarity (2002) (195)
- A spray-processable, low bandgap, and ambipolar donor-acceptor conjugated polymer. (2009) (194)
- Electronic structure of phthalocyanines : Theoretical investigation of the optical properties of phthalocyanine monomers, dimers, and crystals (1990) (193)
- Steric control of the donor/acceptor interface: implications in organic photovoltaic charge generation. (2011) (189)
- Intersystem crossing processes in nonplanar aromatic heterocyclic molecules. (2007) (187)
- Controlled conjugated backbone twisting for an increased open-circuit voltage while having a high short-circuit current in poly(hexylthiophene) derivatives. (2012) (186)
- Donor-Acceptor Copolymers of Relevance for Organic Photovoltaics: A Theoretical Investigation of the Impact of Chemical-Structure Modifications on the Electronic and Optical Properties (2012) (186)
- Unconventional, chemically stable, and soluble two-dimensional angular polycyclic aromatic hydrocarbons: from molecular design to device applications. (2015) (184)
- Interchain interactions in conjugated materials: The exciton model versus the supermolecular approach (2000) (182)
- Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface. (2007) (180)
- Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes (2016) (178)
- Influence of donor and acceptor substituents on the electronic characteristics of poly(paraphenylene vinylene) and poly(paraphenylene) (1994) (177)
- Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices† (2011) (175)
- Electronic structure of the pentacene single crystal: relation to transport properties. (2001) (174)
- Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single Crystals (2017) (174)
- Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency (2017) (170)
- Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor-acceptor-donor distyrylbenzenes. (2004) (169)
- Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes. (2010) (164)
- Conjugated polymers : the novel science and technology of highly conducting and nonlinear optically active materials (1991) (164)
- Influence of chain length and derivatization on the lowest singlet and triplet states and intersystem crossing in oligothiophenes (1996) (164)
- Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq(3)). (2008) (163)
- Fast spin-flip enables efficient and stable organic electroluminescence from charge-transfer states (2020) (162)
- Redox States of Long Oligothiophenes: Two Polarons on a Single Chain (1998) (162)
- Charge-transfer electronic states in organic solar cells (2019) (161)
- Impact of perfluorination on the charge-transport parameters of oligoacene crystals. (2009) (160)
- A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures (2017) (158)
- Modification of the Surface Properties of Indium Tin Oxide with Benzylphosphonic Acids: A Joint Experimental and Theoretical Study (2009) (157)
- Electronic structure of conjugated polymers: consequences of electron}lattice coupling (1999) (157)
- Alternating oligo(p-phenylene vinylene)--perylene bisimide copolymers: synthesis, photophysics, and photovoltaic properties of a new class of donor--acceptor materials. (2003) (155)
- Ab initio effective Hamiltonian study of the electronic properties of conjugated polymers (1982) (153)
- Molecular behavior of zero-dimensional perovskites (2017) (153)
- Charge hopping in organic semiconductors: influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks. (2006) (146)
- Bipolaron transport in doped conjugated polymers (1984) (145)
- Green emission from poly(fluorene)s: The role of oxidation (2002) (144)
- Critical role of intermediate electronic states for spin-flip processes in charge-transfer-type organic molecules with multiple donors and acceptors (2019) (143)
- Phosphonic Acids for Interfacial Engineering of Transparent Conductive Oxides. (2016) (142)
- A multimode analysis of the gas-phase photoelectron spectra in oligoacenes. (2004) (141)
- The chemical and electronic structure of the interface between aluminum and polythiophene semiconductors (1993) (140)
- Revealing competitive Förster-type resonance energy-transfer pathways in single bichromophoric molecules (2003) (139)
- Direct-Indirect Nature of the Bandgap in Lead-Free Perovskite Nanocrystals. (2017) (138)
- Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization (2003) (138)
- Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation. (2014) (138)
- Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenylsiloles: direct measurements and comparison with experimental and theoretical estimates. (2005) (137)
- Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers (1980) (134)
- Charge Transport in Discotic Liquid Crystals: A Molecular Scale Description (2002) (134)
- Crystal network formation in organic solar cells (2000) (132)
- Optical and redox properties of a series of 3,4-ethylenedioxythiophene oligomers. (2002) (132)
- 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. (2011) (132)
- Rubrene-based single-crystal organic semiconductors: Synthesis, electronic structure, and charge-transport properties (2013) (132)
- Theoretical Characterization of the Indium Tin Oxide Surface and of Its Binding Sites for Adsorption of Phosphonic Acid Monolayers (2008) (131)
- Electronic evolution of poly(3,4-ethylenedioxythiophene) (PEDOT): from the isolated chain to the pristine and heavily doped crystals. (2008) (128)
- Dithienopyrrole-based donor–acceptor copolymers: low band-gap materials for charge transport, photovoltaics and electrochromism (2010) (128)
- Charge transport parameters of the pentathienoacene crystal. (2007) (127)
- Shallow trap states in pentacene thin films from molecular sliding (2005) (126)
- Solitons and polarons in polyacetylene: Self-consistent-field calculations of the effect of neutral and charged defects on molecular geometry (1983) (126)
- Molecular n‐Type Doping of 1,4,5,8‐Naphthalene Tetracarboxylic Dianhydride by Pyronin B Studied Using Direct and Inverse Photoelectron Spectroscopies (2006) (125)
- Optical Signature of Delocalized Polarons in Conjugated Polymers (2001) (125)
- Theoretical studies on polyaniline (1986) (124)
- Spatial extent of the singlet and triplet excitons in transition metal‐containing poly‐ynes (1996) (122)
- On the second-order polarizability of conjugated .pi.-electron molecules with octupolar symmetry: the case of triaminotrinitrobenzene (1992) (122)
- Two-photon absorption at telecommunications wavelengths in a dipolar chromophore with a pyrrole auxiliary donor and thiazole auxiliary acceptor. (2005) (122)
- Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study. (2004) (122)
- Electronic properties of sulfur containing conjugated polymers (1983) (121)
- Use of X‐Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer‐Fullerene Bimolecular Crystal (2012) (121)
- Nature of optical transitions in conjugated oligomers. II. Theoretical characterization of neutral and doped oligothiophenes (1995) (121)
- Quantum Chemistry Aided Design of Organic Polymers: An Introduction to the Quantum Chemistry of Polymers and Its Applications (1991) (120)
- Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene. (2010) (120)
- Theoretical investigation of the lowest singlet and triplet states in poly(paraphenylene vinylene)oligomers (1995) (120)
- Intrinsic Lead Ion Emissions in Zero-Dimensional Cs4PbBr6 Nanocrystals (2017) (119)
- Conjugated polymers and oligomers: Designing novel materials using a quantum‐chemical approach (1995) (118)
- Vibronic coupling in the ground and excited states of oligoacene cations. (2006) (118)
- On the interface dipole at the pentacene-fullerene heterojunction : A theoretical study (2010) (118)
- The evidence for bipolarons in pyrrole polymers (1984) (118)
- Optical spectra and excitations in phenylene vinylene oligomers (1993) (118)
- Synthetic principles directing charge transport in low-band-gap dithienosilole-benzothiadiazole copolymers. (2012) (118)
- Electronic structure of tris(8-hydroxyquinoline) aluminum thin films in the pristine and reduced states (1999) (117)
- Theoretical study of the influence of thermochromic effects on the electronic structure of poly(3-hexylthiophene) (1989) (116)
- Valence effective Hamiltonian technique for nitrogen containing polymers: Electronic structure of polypyrrole, pyrolized polyacrylonitrile, paracyanogen, polymethineimine, and derivatives (1983) (115)
- Ring Substituents Mediate the Morphology of PBDTTPD-PCBM Bulk-Heterojunction Solar Cells (2014) (115)
- Organic/metal interfaces in self-assembled monolayers of conjugated thiols: A first-principles benchmark study (2006) (113)
- Characterization of the molecular parameters determining charge transport in anthradithiophene. (2004) (113)
- Humidity Sensing through Reversible Isomerization of a Covalent Organic Framework. (2020) (112)
- Intervalence transitions in the mixed-valence monocations of bis(triarylamines) linked with vinylene and phenylene-vinylene bridges. (2005) (112)
- Supramolecular organization in block copolymers containing a conjugated segment: a joint AFM/molecular modeling study (2003) (112)
- Thieno[3,4-c]pyrrole-4,6-dione-3,4-difluorothiophene Polymer Acceptors for Efficient All-Polymer Bulk Heterojunction Solar Cells. (2016) (112)
- Design of efficient ambipolar host materials for organic blue electrophosphorescence: theoretical characterization of hosts based on carbazole derivatives. (2011) (111)
- The metal‐on‐polymer interface in polymer light emitting diodes (1996) (111)
- Design of Organic Chromophores for All-Optical Signal Processing Applications (2014) (110)
- Photoluminescence spectra of oligo-paraphenyllenevinylenes: a joint theoretical and experimental characterization (1997) (110)
- Point Defects and Green Emission in Zero-Dimensional Perovskites. (2018) (109)
- Triplet excimer formation in platinum-based phosphors: a theoretical study of the roles of Pt-Pt bimetallic interactions and interligand pi-pi interactions. (2009) (109)
- Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods. (2007) (109)
- Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites (2017) (109)
- Negative differential resistance in phenylene ethynylene oligomers. (2002) (108)
- Valence effective Hamiltonian study of the electronic structure of poly(p‐phenylene) and poly(p‐phenylene sulfide) (1982) (108)
- Photoelectron spectroscopic study of the electronic band structure of polyfluorene and fluorene-arylamine copolymers at interfaces (2007) (108)
- Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory (2000) (108)
- A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic solar cells (2011) (107)
- Correlation between the microscopic morphology and the solid-state photoluminescence properties in fluorene-based polymers and copolymers (2004) (107)
- Highly Dipolar, Optically Nonlinear Adducts of Tetracyano-p-quinodimethane: Synthesis, Physical Characterization, and Theoretical Aspects (1997) (107)
- Communication: orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals. (2011) (106)
- Aromatic amines: a comparison of electron-donor strengths. (2005) (106)
- Conjugated Polymer Surfaces and Interfaces: Electronic and Chemical Structure of Interfaces for Polymer Light Emitting Devices (1996) (105)
- Design of emission ratiometric metal-ion sensors with enhanced two-photon cross section and brightness. (2007) (105)
- Solution-Processed Molecular Bis(Naphthalene Diimide) Derivatives with High Electron Mobility (2011) (105)
- Zinc Oxide as a Model Transparent Conducting Oxide: A Theoretical and Experimental Study of the Impact of Hydroxylation, Vacancies, Interstitials, and Extrinsic Doping on the Electronic Properties of the Polar ZnO (0002) Surface (2012) (104)
- Resonant enhancement of two-photon absorption in substituted fluorene molecules. (2004) (104)
- Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene. (2014) (103)
- Modeling Electron and Hole Transport in Fluoroarene‐Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties (2008) (103)
- Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering (2016) (102)
- Bipolarons in polypyrrole chains (1983) (102)
- Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight. (2002) (101)
- Theoretical study of thiophene oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties (1993) (101)
- Fused electron deficient semiconducting polymers for air stable electron transport (2018) (101)
- Preparation and Characterization of π-Stacking Quinodimethane Oligothiophenes. Predicting Semiconductor Behavior and Bandwidths from Crystal Structures and Molecular Orbital Calculations (2004) (101)
- A unified description of non-radiative voltage losses in organic solar cells (2021) (100)
- Optimizing organic photovoltaics using tailored heterojunctions: A photoinduced absorption study of oligothiophenes with low band gaps (2008) (100)
- Electronic structure of metal‐free phthalocyanine: A valence effective Hamiltonian theoretical study (1988) (99)
- Three-dimensional packing structure and electronic properties of biaxially oriented poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) films. (2012) (99)
- Effect of Molecular Packing and Charge Delocalization on the Nonradiative Recombination of Charge‐Transfer States in Organic Solar Cells (2016) (98)
- 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. (2016) (98)
- Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence Materials. (2017) (98)
- Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: short intermolecular pi-pi interactions yield large electronic couplings and hole transport bandwidths. (2008) (98)
- Intermixing at the Pentacene‐Fullerene Bilayer Interface: A Molecular Dynamics Study (2013) (97)
- Synthesis of Acenaphthyl and Phenanthrene Based Fused-Aromatic Thienopyrazine Co-Polymers for Photovoltaic and Thin Film Transistor Applications (2009) (97)
- Pyrroline Chromophores for Electro-Optics (2006) (96)
- Assessing the nature of the charge-transfer electronic states in organic solar cells (2018) (96)
- Factors Governing Intercalation of Fullerenes and Other Small Molecules Between the Side Chains of Semiconducting Polymers Used in Solar Cells (2012) (96)
- Vibronic structure in the optical absorption spectra of phenylene vinylene oligomers: a joint experimental and theoretical study (1995) (96)
- 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. (2012) (95)
- The role of mobile organic radicals and ions (solitons, polarons and bipolarons) in the transport properties of doped conjugated polymers (1984) (95)
- Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes. (2015) (95)
- Electronic structure of molecular van der Waals complexes with benzene: Implications for the contrast in scanning tunneling microscopy of molecular adsorbates on graphite (1997) (94)
- Tuning the two-photon absorption response of quadrupolar organic molecules (2002) (93)
- Theoretical studies of the interaction between aluminum and poly(p‐phenylenevinylene) and derivatives (1994) (93)
- Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s. (2005) (93)
- Microdomain morphology analysis of block copolymers by atomic force microscopy with phase detection imaging (1996) (92)
- Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study (2009) (92)
- 25th Anniversary Article: Design of Polymethine Dyes for All‐Optical Switching Applications: Guidance from Theoretical and Computational Studies (2014) (92)
- Experimental and theoretical studies of the electronic structure of Na-doped poly (para-phenylenevinylene) (1993) (91)
- Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thienothiophene) [PBTTT] (2013) (90)
- Theoretical design of polymeric conductors (1987) (90)
- High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle (2019) (90)
- Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals (2010) (90)
- Charge Transfer in Molecular Complexes with 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ): A Density Functional Theory Study (2011) (90)
- Delocalization in platinum-alkynyl systems: a metal-bridged organic mixed-valence compound. (2004) (90)
- Theoretical study of torsion potentials in trans‐stilbene and substituted trans‐stilbenes: Modeling torsions in poly(paraphenylene vinylene) and derivatives (1992) (90)
- Halogen Migration in Hybrid Perovskites: The Organic Cation Matters. (2018) (90)
- Benzothiadiazole-Dithienopyrrole Donor–Acceptor–Donor and Acceptor–Donor–Acceptor Triads: Synthesis and Optical, Electrochemical, and Charge-Transport Properties (2011) (89)
- Closely stacked oligo(phenylene ethynylene)s: effect of π-stacking on the electronic properties of conjugated chromophores. (2012) (89)
- Fine tuning of the band gap in conjugated polymers via control of block copolymer sequences (1992) (88)
- Phosphine Oxide Derivatives as Hosts for Blue Phosphors: A Joint Theoretical and Experimental Study of Their Electronic Structure (2010) (87)
- Unlocking the Effect of Trivalent Metal Doping in All-Inorganic CsPbBr3 Perovskite (2019) (86)
- Electronic and vibrational properties of nickel sulfides from first principles. (2007) (86)
- Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers. (2009) (85)
- Electronic Structure of Phenylene Vinylene Oligomers: Influence of Donor/Acceptor Substitutions (1995) (85)
- Photophysical properties of ruthenium(II) polyazaaromatic compounds: a theoretical insight. (2004) (85)
- Charge-Transfer Localization in Molecularly Doped Thiophene-Based Donor Polymers (2010) (84)
- On the relationship between bond-length alternation and many-electron self-interaction error. (2012) (84)
- Near-Infrared Electroluminescence and Low Threshold Amplified Spontaneous Emission above 800 nm from a Thermally Activated Delayed Fluorescent Emitter (2018) (84)
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- Asymmetric electron acceptor enables highly luminescent organic solar cells with certified efficiency over 18% (2022) (39)
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- Defect States in the Fully Oxidized Form of Polyaniline (1989) (0)
- CCDC 1440984: Experimental Crystal Structure Determination : 4,8-bis(1,3-benzoxazol-2-yl)-2,6-dihexyl[1,3]thiazolo[5,4-f][1,3]benzothiazole (2016) (0)
- Hyperpolarizabilities of Push—Pull Polyenes Molecular Orbital and Valence-Bond Charge-Transfer Models (1995) (0)
- Nonlinear optical processes in conjugated polymers: configuration interaction description of linear polyenes and VEH/SOS evaluation of polyarylene vinylenes (1992) (0)
- Efficient green and blue electrophosphorescent light-emitting diodes using a combination of solution- and vacuum-processed materials (2011) (0)
- Photorefractive properties of TNFM-sensitized PVK-based polymer composites and fully functionalized polymethacrylates (2000) (0)
- Intermolecular CT excitons enable nanosecond excited-state lifetimes in NIR-absorbing non-fullerene acceptors for efficient organic solar cells (2023) (0)
- QUANTUM APPROACH TO ELECTRICAL CONDUCTION PHENOMENA IN CONJUGATED ORGANIC POLYMERS (1991) (0)
- Charge Storage States in Polyenes. (1994) (0)
- Masthead (Adv. Theory Simul. 10/2022) (2022) (0)
- Recent progress in organic electronics and photonics: A perspective on the future of organic devices (2015) (0)
- Masthead (Adv. Theory Simul. 12/2019) (2019) (0)
- Electronic Structure of Metal‐Free Phthalocyanine: A Valence Effective Hamiltonian Theoretical Study. (1988) (0)
- Masthead (Adv. Theory Simul. 6/2021) (2021) (0)
- Experimental and theoretical investigation of the 2nd-order optical-properties of the chromophore retinal and its derivatives - modeling the bacteriorhodopsin binding pocket (1995) (0)
- Electronic Spin Qubit Candidates Arrayed within Layered Two-Dimensional Polymers. (2022) (0)
- Masthead (Adv. Theory Simul. 6/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 3/2022) (2022) (0)
- [2,1,3]-Benzothiadiazole-Spaced Co-Porphyrin-Based Covalent Organic Frameworks for O2 Reduction. (2023) (0)
- Conjugated material self-assembly : towards supramolecular electronics (2004) (0)
- Charge transfer processes between metal surfaces and strong electron donor and acceptor molecules (2008) (0)
- Surface modification of biomaterials in order to control cell adhesion. (1996) (0)
- Pathways for singlet excitation transfer in conjugated polymers (2004) (0)
- Scanning Probe Microscopy of Two Dimensional Covalent Organic Frameworks (2020) (0)
- David Adler Lectureship Award in the Field of Materials Physics Lecture (2013) (0)
- QUANTUM CHEMISTRY AIDED DESIGN OF CHAINS FOR OPTOELECTRONICS (1991) (0)
- CCDC 1005760: Experimental Crystal Structure Determination : (mu2-eta4,eta4-1,2,3,4,5-Pentamethyl-bi-cyclopentadienyl)-(eta5-cyclopentadienyl)-(eta5-pentamethyl-cyclopentadienyl)-di-rhodium (2014) (0)
- Masthead (Adv. Theory Simul. 1/2021) (2021) (0)
- Electronic structure and optical response of electroluminescent conjugated polymers (1997) (0)
- Inside Cover: Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene (ChemPhysChem 13/2009) (2009) (0)
- Discrete Oligo-phenylene-vinylene-derivatives (2003) (0)
- Masthead (Adv. Theory Simul. 11/2022) (2022) (0)
- A Theoretical Insight into Organic Interfaces in Electro-Optic Devices (2001) (0)
- Influence of a Spacer Group on the Nonlinear Optical Properties of π-Conjugated Compounds (2000) (0)
- Masthead (Adv. Theory Simul. 4/2020) (2020) (0)
- This article is part of a PCCP themed issue on: Analysis, manipulation, and simulation on the nanoscale (2008) (0)
- A simple model relating the linear and nonlinear polarization in organic polymethine dyes (1994) (0)
- Block Copolymer Microdomain Morphologies by Phase Detection Imaging (1996) (0)
- FullereneCarbene Lewis AcidBase Adducts (2011) (0)
- VUV photoemission study of metallized polymer surfaces (1998) (0)
- Electro-optical response of chiral helicenes (1998) (0)
- Electronic Properties of Nonconjugated Polymers: 1,4-Polybutadiene and 1,4-Polyisoprene (1992) (0)
- Electrochemical Strategies for the Strengthening of Polymer—Metal Interfaces (2001) (0)
- Non-traditional cyanines: Candidate materials for all-optical signal processing applications (2009) (0)
- Electronic and transport properties of highly conducting polymers (1987) (0)
- CCDC 1563958: Experimental Crystal Structure Determination (2018) (0)
- Analysis of charge transport path ways in disordered organic conductors (2008) (0)
- Electron-phonon coupling in organic semiconductors (2015) (0)
- Charge-Transport Parameters in Molecular Organic Semiconductors. (2007) (0)
- Electronic structure of poly(p-phenylene) - poly(acetylene) copolymers (1994) (0)
- Masthead (Adv. Theory Simul. 2/2022) (2022) (0)
- Electronic excitation properties of trans-polyacetylene and polythiophene as a function of doping level (1989) (0)
- Recent advances in printable OLED materials and devices (2012) (0)
- Influence of the Monomer Size on the Electronic Structure of Thiophene-Like Polymers (1987) (0)
- Dear Materials Community (2020) (0)
- Masthead (Adv. Theory Simul. 11/2020) (2020) (0)
- Masthead (Adv. Theory Simul. 1/2022) (2022) (0)
- Charge transport and charge recombination processes in organic semiconductors (2003) (0)
- Masthead (Adv. Theory Simul. 10/2021) (2021) (0)
- Tuning the properties organic/metal interfaces – a theoretical perspective (2006) (0)
- Theoretical study on the nonlinear optical properties of MX-chain (1994) (0)
- Impact of interfacial molecular orientation on radiative recombination and charge generation efficiency (2017) (0)
- Influence of molecular parameters on the interface electronics in conjugated SAMs – a theoretical study (2006) (0)
- Preparation and characterization of pi-stacking quinodimethane oligothiophenes. Predicting semiconductor behavior and bandwidths from crystal structures and molecular orbital calculations. (2004) (0)
- The Three-Dimensional Packing Structure And Electronic Properties of Biaxially-Oriented Poly(2,5-Bis(3-Alkylthiophene-2-Yl)Thieno (2013) (0)
- Oxidized Polyaniline: Effects of Protonation on the Electronic Structure of Pernigraniline (1989) (0)
- Electronic structure of aromatic conjugated polymers: Influence of ring torsions on the electronic properties of polyanilines and polyparaphenylene sulfide in the undoped and doped states (1991) (0)
- Cover Picture: n‐Doping of Organic Electronic Materials Using Air‐Stable Organometallics: A Mechanistic Study of Reduction by Dimeric Sandwich Compounds (Chem. Eur. J. 46/2012) (2012) (0)
- Electronic Structure: Electronic States of Polymers and Organic Materials (2006) (0)
- Interfaces: Structure and Disorder in Squaraine–C60 Organic Solar Cells: A Theoretical Description of Molecular Packing and Electronic Coupling at the Donor–Acceptor Interface (Adv. Funct. Mater. 24/2014) (2014) (0)
- DFT 101 and Applications to π-Conjugated Systems (2016) (0)
- Experimental and Theoretical Studies of Nonlinear Optical Chromophores (1995) (0)
- Small polarons in 2D perovskites (2017) (0)
- Long‐range coulombic interactions in the theory of polymers: A statement of the problem and a method for calculation by the fourier transformation technique (2009) (0)
- Two-photon absorption and mixed-valence properties of dioxaborine derivatives (2003) (0)
- Controlled n-Doping of Naphthalene Diimide-Based Two-Dimensional Polymers (2021) (0)
- Low trap density of states in solution-deposited organic semiconductors by Vibration Assisted Crystallization (2014) (0)
- Nonlinear Optical Processes in Short Polyenes: Configuration Interaction Description of Two-Photon Absorption and Third-Harmonic Generation. (1992) (0)
- Masthead (Adv. Theory Simul. 9/2021) (2021) (0)
- Scanning Probe Microscopy: A Useful Tool for the Analysis of Carbon Black-Filled Polymer Blends (1998) (0)
- Controlling molecular level alignment and interface dipoles in self-assembled monolayers on noble metals: A theoretical study (2006) (0)
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