| Year |
Citation |
Score |
| 2020 |
Cho E, Coropceanu V, Bredas JL. Electronic structure of multi-component organic molecular materials: Evaluation of range-separated hybrid functionals. Journal of Chemical Theory and Computation. PMID 32338893 DOI: 10.1021/Acs.Jctc.0C00138 |
0.84 |
|
| 2020 |
Rizzo DJ, Dai Q, Bronner C, Veber G, Smith BJ, Matsumoto M, Thomas S, Nguyen GD, Forrester PR, Zhao W, Jørgensen JH, Dichtel WR, Fischer FR, Li H, Brédas JL, et al. Revealing the Local Electronic Structure of a Single-layer Covalent Organic Framework Through Electronic Decoupling. Nano Letters. PMID 31910625 DOI: 10.1021/Acs.Nanolett.9B03998 |
0.68 |
|
| 2019 |
Li H, Evans AM, Castano I, Strauss MJ, Dichtel WR, Brédas JL. Nucleation-Elongation Dynamics of Two-Dimensional Covalent Organic Frameworks. Journal of the American Chemical Society. PMID 31867961 DOI: 10.1021/Jacs.9B10869 |
0.68 |
|
| 2019 |
Thomas S, Li H, Bredas JL. Emergence of an Antiferromagnetic Mott Insulating Phase in Hexagonal π-Conjugated Covalent Organic Frameworks. Advanced Materials (Deerfield Beach, Fla.). e1900355. PMID 30847999 DOI: 10.1002/Adma.201900355 |
0.68 |
|
| 2018 |
Joshi T, Chen C, Li H, Diercks CS, Wang G, Waller PJ, Li H, Bredas JL, Yaghi OM, Crommie MF. Local Electronic Structure of Molecular Heterojunctions in a Single-Layer 2D Covalent Organic Framework. Advanced Materials (Deerfield Beach, Fla.). e1805941. PMID 30484915 DOI: 10.1002/Adma.201805941 |
0.68 |
|
| 2018 |
Ly J, Burnett EK, Thomas S, Aljarb A, Liu Y, Park S, Rosa S, Yi Y, Lee H, Emrick T, Russell TP, Brédas JL, Briseno AL. Efficient Electron Mobility in an All-Acceptor Napthalenediimide-Bithiazole Polymer Semiconductor with Large Backbone Torsion. Acs Applied Materials & Interfaces. PMID 30379059 DOI: 10.1021/Acsami.8B11234 |
0.48 |
|
| 2018 |
Ye L, Hu H, Ghasemi M, Wang T, Collins BA, Kim JH, Jiang K, Carpenter JH, Li H, Li Z, McAfee T, Zhao J, Chen X, Lai JLY, Ma T, et al. Quantitative relations between interaction parameter, miscibility and function in organic solar cells. Nature Materials. PMID 29403053 DOI: 10.1038/S41563-017-0005-1 |
0.68 |
|
| 2017 |
Chen XK, Tsuchiya Y, Ishikawa Y, Zhong C, Adachi C, Brédas JL. A New Design Strategy for Efficient Thermally Activated Delayed Fluorescence Organic Emitters: From Twisted to Planar Structures. Advanced Materials (Deerfield Beach, Fla.). PMID 29044726 DOI: 10.1002/Adma.201702767 |
0.68 |
|
| 2017 |
Sun H, Hu Z, Zhong C, Chen X, Sun Z, Bredas JL. Impact of Dielectric Constant on the Singlet-Triplet Gap in Thermally Activated Delayed Fluorescence (TADF) Materials. The Journal of Physical Chemistry Letters. PMID 28453937 DOI: 10.1021/Acs.Jpclett.7B00688 |
0.68 |
|
| 2016 |
Brédas JL, Sargent EH, Scholes GD. Photovoltaic concepts inspired by coherence effects in photosynthetic systems. Nature Materials. 16: 35-44. PMID 27994245 DOI: 10.1038/Nmat4767 |
0.8 |
|
| 2016 |
Menke SM, Sadhanala A, Nikolka M, Ran NA, Ravva MK, Abdel-Azeim S, Stern HL, Wang M, Sirringhaus H, Nguyen TQ, Brédas JL, Bazan GC, Friend RH. Limits for Recombination in a Low Energy Loss Organic Heterojunction. Acs Nano. PMID 27809478 DOI: 10.1021/Acsnano.6B06211 |
0.32 |
|
| 2016 |
Zheng Z, Bredas JL, Coropceanu V. Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model. The Journal of Physical Chemistry Letters. PMID 27338105 DOI: 10.1021/Acs.Jpclett.6B00911 |
0.84 |
|
| 2016 |
Ryno S, Fu YT, Risko C, Bredas JL. Polarization Energies at Organic-Organic Interfaces: Impact on the Charge Separation Barrier at Donor-Acceptor Interfaces in Organic Solar Cells. Acs Applied Materials & Interfaces. PMID 27244215 DOI: 10.1021/Acsami.6B02851 |
0.48 |
|
| 2016 |
Ryno SM, Risko C, Bredas JL. Impact of Molecular Orientation and Packing Density on Electronic Polarization in the Bulk and at Surfaces of Organic Semiconductors. Acs Applied Materials & Interfaces. PMID 27183361 DOI: 10.1021/Acsami.6B02579 |
0.48 |
|
| 2016 |
Sun H, Ryno S, Zhong C, Ravva MK, Sun Z, Körzdörfer T, Bredas JL. 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. Journal of Chemical Theory and Computation. PMID 27183355 DOI: 10.1021/Acs.Jctc.6B00225 |
0.68 |
|
| 2016 |
Shi D, Qin X, Li Y, He Y, Zhong C, Pan J, Dong H, Xu W, Li T, Hu W, Brédas JL, Bakr OM. Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering. Science Advances. 2: e1501491. PMID 27152342 DOI: 10.1126/Sciadv.1501491 |
0.84 |
|
| 2016 |
Kelly LL, Racke DA, Schulz P, Li H, Winget P, Kim H, Ndione P, Sigdel AK, Brédas JL, Berry JJ, Graham S, Monti OL. Spectroscopy and control of near-surface defects in conductive thin film ZnO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 094007. PMID 26871256 DOI: 10.1088/0953-8984/28/9/094007 |
1 |
|
| 2016 |
Wu Y, Chew AR, Rojas GA, Sini G, Haugstad G, Belianinov A, Kalinin SV, Li H, Risko C, Brédas JL, Salleo A, Frisbie CD. Strain effects on the work function of an organic semiconductor. Nature Communications. 7: 10270. PMID 26831362 DOI: 10.1038/Ncomms10270 |
1 |
|
| 2016 |
Richard RM, Marshall MS, Dolgounitcheva O, Ortiz JV, Bredas JL, Marom N, Sherrill CD. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit. Journal of Chemical Theory and Computation. PMID 26731487 DOI: 10.1021/Acs.Jctc.5B00875 |
1 |
|
| 2016 |
Conboy G, Spencer HJ, Angioni E, Kanibolotsky AL, Findlay NJ, Coles SJ, Wilson C, Pitak MB, Risko C, Coropceanu V, Brédas JL, Skabara PJ. To bend or not to bend-are heteroatom interactions within conjugated molecules effective in dictating conformation and planarity? Materials Horizons. 3: 333-339. DOI: 10.1039/C6Mh00051G |
1 |
|
| 2016 |
Hong M, Ravva MK, Winget P, Brédas JL. Effect of Substituents on the Electronic Structure and Degradation Process in Carbazole Derivatives for Blue OLED Host Materials Chemistry of Materials. 28: 5791-5798. DOI: 10.1021/Acs.Chemmater.6B02069 |
1 |
|
| 2016 |
Yuan Z, Fu B, Thomas S, Zhang S, Deluca G, Chang R, Lopez L, Fares C, Zhang G, Bredas JL, Reichmanis E. Unipolar Electron Transport Polymers: A Thiazole Based All-Electron Acceptor Approach Chemistry of Materials. 28: 6045-6049. DOI: 10.1021/Acs.Chemmater.6B01929 |
1 |
|
| 2016 |
Sweetnam S, Vandewal K, Cho E, Risko C, Coropceanu V, Salleo A, Brédas JL, McGehee MD. Characterizing the Polymer:Fullerene Intermolecular Interactions Chemistry of Materials. 28: 1446-1452. DOI: 10.1021/Acs.Chemmater.5B03378 |
1 |
|
| 2016 |
Sutton C, Risko C, Brédas JL. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes Chemistry of Materials. 28: 3-16. DOI: 10.1021/Acs.Chemmater.5B03266 |
1 |
|
| 2016 |
Tietze ML, Rose BD, Schwarze M, Fischer A, Runge S, Blochwitz-Nimoth J, Lüssem B, Leo K, Brédas JL. Passivation of Molecular n-Doping: Exploring the Limits of Air Stability Advanced Functional Materials. DOI: 10.1002/Adfm.201505092 |
1 |
|
| 2015 |
Tummala NR, Zheng Z, Aziz SG, Coropceanu V, Brédas JL. Static and Dynamic Energetic Disorders in the C60, PC61BM, C70, and PC71BM Fullerenes. The Journal of Physical Chemistry Letters. 6: 3657-62. PMID 26722738 DOI: 10.1021/Acs.Jpclett.5B01709 |
1 |
|
| 2015 |
Fonari A, Corbin NS, Vermeulen D, Goetz KP, Jurchescu OD, McNeil LE, Bredas JL, Coropceanu V. Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study. The Journal of Chemical Physics. 143: 224503. PMID 26671386 DOI: 10.1063/1.4936965 |
1 |
|
| 2015 |
Sun H, Zhong C, Brédas JL. Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence. Journal of Chemical Theory and Computation. 11: 3851-8. PMID 26574466 DOI: 10.1021/Acs.Jctc.5B00431 |
1 |
|
| 2015 |
Li H, Bredas JL. Comparison of the Impact of Zinc Vacancies on Charge Separation and Charge Transfer at ZnO/Sexithienyl and ZnO/Fullerene Interfaces. Advanced Materials (Deerfield Beach, Fla.). PMID 26552051 DOI: 10.1002/Adma.201503262 |
0.68 |
|
| 2015 |
Hsu BB, Cheng CM, Luo C, Patel SN, Zhong C, Sun H, Sherman J, Lee BH, Ying L, Wang M, Bazan G, Chabinyc M, Brédas JL, Heeger A. The Density of States and the Transport Effective Mass in a Highly Oriented Semiconducting Polymer: Electronic Delocalization in 1D. Advanced Materials (Deerfield Beach, Fla.). PMID 26499293 DOI: 10.1002/Adma.201502820 |
1 |
|
| 2015 |
Li Z, Mukhopadhyay S, Jang SH, Brédas JL, Jen AK. Supramolecular Assembly of Complementary Cyanine Salt J-Aggregates. Journal of the American Chemical Society. 137: 11920-3. PMID 26352648 DOI: 10.1021/Jacs.5B08072 |
1 |
|
| 2015 |
Gieseking RL, Risko C, Brédas JL. Distinguishing the Effects of Bond-Length Alternation versus Bond-Order Alternation on the Nonlinear Optical Properties of π-Conjugated Chromophores. The Journal of Physical Chemistry Letters. 6: 2158-62. PMID 26266585 DOI: 10.1021/Acs.Jpclett.5B00812 |
0.48 |
|
| 2015 |
Bakulin AA, Lovrincic R, Yu X, Selig O, Bakker HJ, Rezus YL, Nayak PK, Fonari A, Coropceanu V, Brédas JL, Cahen D. Mode-selective vibrational modulation of charge transport in organic electronic devices. Nature Communications. 6: 7880. PMID 26246039 DOI: 10.1038/Ncomms8880 |
1 |
|
| 2015 |
Gieseking RL, Ensley TR, Hu H, Hagan DJ, Risko C, Van Stryland EW, Brédas JL. Nonlinear Optical Properties of X(C6H5)4 (X = B(-), C, N(+), P(+)): A New Class of Molecules with a Negative Third-Order Polarizability. Journal of the American Chemical Society. 137: 9635-42. PMID 26098179 DOI: 10.1021/Jacs.5B04377 |
1 |
|
| 2015 |
Zhang S, Naab BD, Jucov EV, Parkin S, Evans EG, Millhauser GL, Timofeeva TV, Risko C, Brédas JL, Bao Z, Barlow S, Marder SR. n-Dopants Based on Dimers of Benzimidazoline Radicals: Structures and Mechanism of Redox Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 10878-85. PMID 26088609 DOI: 10.1002/Chem.201500611 |
1 |
|
| 2015 |
Sutton C, Marshall MS, Sherrill CD, Risko C, Bredas JL. Rubrene: The interplay between intramolecular and intermolecular interactions determines the planarization of its tetracene core in the solid state. Journal of the American Chemical Society. PMID 26075966 DOI: 10.1021/Jacs.5B04066 |
1 |
|
| 2015 |
Tummala NR, Bruner C, Risko C, Brédas JL, Dauskardt RH. Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends. Acs Applied Materials & Interfaces. 7: 9957-64. PMID 25895745 DOI: 10.1021/Acsami.5B02202 |
0.48 |
|
| 2015 |
Zhang L, Cao Y, Colella NS, Liang Y, Brédas JL, Houk KN, Briseno AL. Unconventional, chemically stable, and soluble two-dimensional angular polycyclic aromatic hydrocarbons: from molecular design to device applications. Accounts of Chemical Research. 48: 500-9. PMID 25458442 DOI: 10.1021/Ar500278W |
1 |
|
| 2015 |
Wang H, Chen F, Jia X, Liu H, Ran X, Ravva MK, Bai FQ, Qu S, Li M, Zhang HX, Brédas JL. Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives Journal of Materials Chemistry C. 3: 11681-11688. DOI: 10.1039/C5Tc02445E |
1 |
|
| 2015 |
El-Assaad TH, Shiring SB, Getmanenko YA, Hallal KM, Brédas JL, Marder SR, Al-Sayah MH, Kaafarani BR. Dithieno[3,2-a:2′,3′-c]phenazine-based chemical probe for anions: A spectroscopic study of binding Rsc Advances. 5: 43303-43311. DOI: 10.1039/C5Ra01416F |
1 |
|
| 2015 |
Parker TC, Patel DG, Moudgil K, Barlow S, Risko C, Brédas JL, Reynolds JR, Marder SR. Heteroannulated acceptors based on benzothiadiazole Materials Horizons. 2: 22-36. DOI: 10.1039/C4Mh00102H |
1 |
|
| 2015 |
Gruenewald M, Schirra LK, Winget P, Kozlik M, Ndione PF, Sigdel AK, Berry JJ, Forker R, Brédas JL, Fritz T, Monti OLA. Integer charge transfer and hybridization at an organic semiconductor/conductive oxide interface Journal of Physical Chemistry C. 119: 4865-4873. DOI: 10.1021/Jp512153B |
1 |
|
| 2015 |
Stevens LA, Goetz KP, Fonari A, Shu Y, Williamson RM, Brédas JL, Coropceanu V, Jurchescu OD, Collis GE. Temperature-mediated polymorphism in molecular crystals: The impact on crystal packing and charge transport Chemistry of Materials. 27: 112-118. DOI: 10.1021/Cm503439R |
1 |
|
| 2015 |
Tummala NR, Bruner C, Risko C, Brédas JL, Dauskardt RH. Molecular-scale understanding of cohesion and fracture in P3HT: Fullerene blends Acs Applied Materials and Interfaces. 7: 9957-9964. DOI: 10.1021/acsami.5b02202 |
1 |
|
| 2015 |
Gieseking RL, Risko C, Brédas JL. Distinguishing the effects of bond-length alternation versus bond-order alternation on the nonlinear optical properties of conjugated chromophores Journal of Physical Chemistry Letters. 6: 2158-2162. DOI: 10.1021/acs.jpclett.5b00812 |
1 |
|
| 2015 |
Li J, Li H, Winget P, Brédas JL. Electronic Structure of the Perylene-Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects Journal of Physical Chemistry C. 119: 18843-18858. DOI: 10.1021/Acs.Jpcc.5B03596 |
1 |
|
| 2015 |
Tummala NR, Sutton C, Aziz SG, Toney MF, Risko C, Bredas JL. Effect of Solvent Additives on the Solution Aggregation of Phenyl-C61-Butyl Acid Methyl Ester (PCBM) Chemistry of Materials. 27: 8261-8272. DOI: 10.1021/Acs.Chemmater.5B03254 |
1 |
|
| 2015 |
Do K, Risko C, Anthony JE, Amassian A, Brédas JL. Dynamics, Miscibility, and Morphology in Polymer:Molecule Blends: The Impact of Chemical Functionality Chemistry of Materials. 27: 7643-7651. DOI: 10.1021/Acs.Chemmater.5B02983 |
1 |
|
| 2015 |
Noh J, Osman OI, Aziz SG, Winget P, Brédas JL. Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties Chemistry of Materials. 27: 5856-5867. DOI: 10.1021/Acs.Chemmater.5B02885 |
1 |
|
| 2015 |
Fu B, Wang CY, Rose BD, Jiang Y, Chang M, Chu PH, Yuan Z, Fuentes-Hernandez C, Kippelen B, Brédas JL, Collard DM, Reichmanis E. Molecular engineering of nonhalogenated solution-processable bithiazole-based electron-transport polymeric semiconductors Chemistry of Materials. 27: 2928-2937. DOI: 10.1021/Acs.Chemmater.5B00173 |
1 |
|
| 2015 |
Castañeda R, Khrustalev VN, Fonari A, Bredas JL, Getmanenko YA, Timofeeva TV. Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno[3,2-b:2′,3′-d]thiophene Journal of Molecular Structure. 1100: 506-512. DOI: 10.1016/J.Molstruc.2015.07.053 |
1 |
|
| 2015 |
Tummala NR, Risko C, Bruner C, Dauskardt RH, Brédas JL. Entanglements in P3HT and their influence on thin-film mechanical properties: Insights from molecular dynamics simulations Journal of Polymer Science, Part B: Polymer Physics. 53: 934-942. DOI: 10.1002/Polb.23722 |
1 |
|
| 2014 |
Zhang CR, Sears JS, Yang B, Aziz SG, Coropceanu V, Brédas JL. Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C60 Using Tuned Range-Separated Hybrid Functionals. Journal of Chemical Theory and Computation. 10: 2379-88. PMID 26580758 DOI: 10.1021/Ct500259M |
0.84 |
|
| 2014 |
Shoaee S, Mehraeen S, Labram JG, Brédas JL, Bradley DD, Coropceanu V, Anthopoulos TD, Durrant JR. Correlating Non-Geminate Recombination with Film Structure: A Comparison of Polythiophene: Fullerene Bilayer and Blend Films. The Journal of Physical Chemistry Letters. 5: 3669-76. PMID 26278735 DOI: 10.1021/Jz5018575 |
0.84 |
|
| 2014 |
Williams M, Tummala NR, Aziz SG, Risko C, Brédas JL. Influence of Molecular Shape on Solid-State Packing in Disordered PC61BM and PC71BM Fullerenes. The Journal of Physical Chemistry Letters. 5: 3427-33. PMID 26278457 DOI: 10.1021/Jz501559Q |
0.48 |
|
| 2014 |
Bredas JL, Houk KN. DFT elucidation of materials properties. Accounts of Chemical Research. 47: 3207. PMID 25358011 DOI: 10.1021/Ar5003889 |
1 |
|
| 2014 |
Mohapatra SK, Fonari A, Risko C, Yesudas K, Moudgil K, Delcamp JH, Timofeeva TV, Brédas JL, Marder SR, Barlow S. Dimers of nineteen-electron sandwich compounds: crystal and electronic structures, and comparison of reducing strengths. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 15385-94. PMID 25283531 DOI: 10.1002/Chem.201404007 |
0.48 |
|
| 2014 |
Winget P, Schirra LK, Cornil D, Li H, Coropceanu V, Ndione PF, Sigdel AK, Ginley DS, Berry JJ, Shim J, Kim H, Kippelen B, Brédas JL, Monti OL. Defect-driven interfacial electronic structures at an organic/metal-oxide semiconductor heterojunction. Advanced Materials (Deerfield Beach, Fla.). 26: 4711-6. PMID 24830796 DOI: 10.1002/Adma.201305351 |
0.84 |
|
| 2014 |
Zhang L, Fonari A, Liu Y, Hoyt AL, Lee H, Granger D, Parkin S, Russell TP, Anthony JE, Brédas JL, Coropceanu V, Briseno AL. Bistetracene: an air-stable, high-mobility organic semiconductor with extended conjugation. Journal of the American Chemical Society. 136: 9248-51. PMID 24802140 DOI: 10.1021/Ja503643S |
1 |
|
| 2014 |
Körzdörfer T, Brédas JL. Organic electronic materials: recent advances in the DFT description of the ground and excited states using tuned range-separated hybrid functionals. Accounts of Chemical Research. 47: 3284-91. PMID 24784485 DOI: 10.1021/Ar500021T |
0.64 |
|
| 2014 |
Ryno SM, Risko C, Brédas JL. Impact of molecular packing on electronic polarization in organic crystals: the case of pentacene vs TIPS-pentacene. Journal of the American Chemical Society. 136: 6421-7. PMID 24725006 DOI: 10.1021/Ja501725S |
0.48 |
|
| 2014 |
Sutton C, Körzdörfer T, Gray MT, Brunsfeld M, Parrish RM, Sherrill CD, Sears JS, Brédas JL. Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error. The Journal of Chemical Physics. 140: 054310. PMID 24511943 DOI: 10.1063/1.4863218 |
1 |
|
| 2014 |
Viani L, Risko C, Toney MF, Breiby DW, Brédas JL. Substrate-induced variations of molecular packing, dynamics, and intermolecular electronic couplings in pentacene monolayers on the amorphous silica dielectric. Acs Nano. 8: 690-700. PMID 24369713 DOI: 10.1021/Nn405399N |
0.48 |
|
| 2014 |
Gieseking RL, Mukhopadhyay S, Risko C, Marder SR, Brédas JL. 25th anniversary article: Design of polymethine dyes for all-optical switching applications: guidance from theoretical and computational studies. Advanced Materials (Deerfield Beach, Fla.). 26: 68-83. PMID 24302357 DOI: 10.1002/Adma.201302676 |
0.48 |
|
| 2014 |
Risko C, Brédas JL. Small optical gap molecules and polymers: using theory to design more efficient materials for organic photovoltaics. Topics in Current Chemistry. 352: 1-38. PMID 23780413 DOI: 10.1007/128_2013_459 |
0.48 |
|
| 2014 |
Winget P, Hong M, Brédas JL. Theoretical investigation of the degradation mechanisms in host and guest molecules used in OLED active layers Proceedings of Spie - the International Society For Optical Engineering. 9183. DOI: 10.1117/12.2062266 |
1 |
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| 2014 |
Li Y, Yi Y, Coropceanu V, Brédas JL. Optical conductivity and optical effective mass in a high-mobility organic semiconductor: Implications for the nature of charge transport Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.245112 |
1 |
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| 2014 |
Fonari A, Sutton C, Brédas JL, Coropceanu V. Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.165205 |
1 |
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| 2014 |
Noh J, Osman OI, Aziz SG, Winget P, Brédas JL. A density functional theory investigation of the electronic structure and spin moments of magnetite Science and Technology of Advanced Materials. 15. DOI: 10.1088/1468-6996/15/4/044202 |
1 |
|
| 2014 |
Lima IT, Risko C, Aziz SG, Da Silva Filho DA, Brédas JL. Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers Journal of Materials Chemistry C. 2: 8873-8879. DOI: 10.1039/C4Tc01264J |
1 |
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| 2014 |
Wang H, Bai FQ, Jia X, Cao D, Mahesh Kumar R, Brédas JL, Qu S, Bai B, Zhang HX, Li M. Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives Rsc Advances. 4: 51942-51949. DOI: 10.1039/C4Ra06405D |
1 |
|
| 2014 |
Barlow S, Brédas JL, Getmanenko YA, Gieseking RL, Hales JM, Kim H, Marder SR, Perry JW, Risko C, Zhang Y. Polymethine materials with solid-state third-order optical susceptibilities suitable for all-optical signal-processing applications Materials Horizons. 1: 577-581. DOI: 10.1039/C4Mh00068D |
1 |
|
| 2014 |
Gieseking RL, Mukhopadhyay S, Risko C, Brédas JL. 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 Acs Photonics. 1: 261-269. DOI: 10.1021/Ph4001444 |
1 |
|
| 2014 |
Viani L, Risko C, Toney MF, Breiby DW, Brédas JL. Substrate-induced variations of molecular packing, dynamics, and intermolecular electronic couplings in pentacene monolayers on the amorphous silica dielectric Acs Nano. 8: 690-700. DOI: 10.1021/nn405399n |
1 |
|
| 2014 |
Shoaee S, Mehraeen S, Labram JG, Brédas JL, Bradley DDC, Coropceanu V, Anthopoulos TD, Durrant JR. Correlating non-geminate recombination with film structure: A comparison of polythiophene: Fullerene bilayer and blend films Journal of Physical Chemistry Letters. 5: 3669-3676. DOI: 10.1021/jz5018575 |
1 |
|
| 2014 |
Williams M, Tummala NR, Aziz SG, Risko C, Brédas JL. Influence of molecular shape on solid-state packing in disordered PC61BM and PC71BM fullerenes Journal of Physical Chemistry Letters. 5: 3427-3433. DOI: 10.1021/jz501559q |
1 |
|
| 2014 |
Gieseking RL, Mukhopadhyay S, Shiring SB, Risko C, Brédas JL. Impact of bulk aggregation on the electronic structure of streptocyanines: Implications for the solid-state nonlinear optical properties and all-optical switching applications Journal of Physical Chemistry C. 118: 23575-23585. DOI: 10.1021/Jp507920J |
1 |
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| 2014 |
Yan H, Zhu L, Li D, Zhang Y, Yi Y, Yang Y, Wei Z, Brédas JL. Rationalization of the selectivity in the optimization of processing conditions for high-performance polymer solar cells based on the polymer self-assembly ability Journal of Physical Chemistry C. 118: 29473-29481. DOI: 10.1021/Jp5075797 |
1 |
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| 2014 |
Yang B, Yi Y, Zhang CR, Aziz SG, Coropceanu V, Brédas JL. Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study Journal of Physical Chemistry C. 118: 27648-27656. DOI: 10.1021/Jp5074076 |
1 |
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| 2014 |
Zhu L, Yi Y, Fonari A, Corbin NS, Coropceanu V, Brédas JL. Electronic properties of mixed-stack organic charge-transfer crystals Journal of Physical Chemistry C. 118: 14150-14156. DOI: 10.1021/Jp502411U |
1 |
|
| 2014 |
Sutton C, Körzdörfer T, Coropceanu V, Brédas JL. Toward a robust quantum-chemical description of organic mixed-valence systems Journal of Physical Chemistry C. 118: 3925-3934. DOI: 10.1021/Jp410461V |
1 |
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| 2014 |
Zhang CR, Coropceanu V, Sears JS, Brédas JL. Vibronic coupling in the ground state of oligoacene cations: The performance of range-separated hybrid density functionals Journal of Physical Chemistry C. 118: 154-158. DOI: 10.1021/Jp4095326 |
1 |
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| 2014 |
Ryno SM, Risko C, Brédas JL. Impact of molecular packing on electronic polarization in organic crystals: The case of pentacene vs TIPS-pentacene Journal of the American Chemical Society. 136: 6421-6427. DOI: 10.1021/ja501725s |
1 |
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| 2014 |
Zhang CR, Sears JS, Yang B, Aziz SG, Coropceanu V, Brédas JL. Theoretical study of the local and charge-transfer excitations in model complexes of pentacene-C60 using tuned range-separated hybrid functionals Journal of Chemical Theory and Computation. 10: 2379-2388. DOI: 10.1021/ct500259m |
1 |
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| 2014 |
Gieseking RL, Mukhopadhyay S, Risko C, Marder SR, Brédas JL. Effect of bulky substituents on thiopyrylium polymethine aggregation in the solid state: A theoretical evaluation of the implications for all-optical switching applications Chemistry of Materials. 26: 6439-6447. DOI: 10.1021/Cm5028755 |
1 |
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| 2014 |
Warnan J, El Labban A, Cabanetos C, Hoke ET, Shukla PK, Risko C, Brédas JL, McGehee MD, Beaujuge PM. Ring substituents mediate the morphology of PBDTTPD-PCBM bulk-heterojunction solar cells Chemistry of Materials. 26: 2299-2306. DOI: 10.1021/Cm500172W |
1 |
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| 2014 |
Hales JM, Barlow S, Kim H, Mukhopadhyay S, Brédas JL, Perry JW, Marder SR. Design of organic chromophores for all-optical signal processing applications Chemistry of Materials. 26: 549-560. DOI: 10.1021/Cm402893S |
1 |
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| 2014 |
Li H, Winget P, Brédas JL. Transparent conducting oxides of relevance to organic electronics: Electronic structures of their interfaces with organic layers Chemistry of Materials. 26: 631-646. DOI: 10.1021/Cm402113K |
1 |
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| 2014 |
Körzdörfer T, Brédas JL. Organic electronic materials: Recent advances in the dft description of the ground and excited states using tuned range-separated hybrid functionals Accounts of Chemical Research. 47: 3284-3291. DOI: 10.1021/ar500021t |
1 |
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| 2014 |
Fu YT, Yi Y, Coropceanu V, Risko C, Aziz SG, Brédas JL. Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review Science China Chemistry. DOI: 10.1007/S11426-014-5184-X |
1 |
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| 2014 |
Risko C, Brédas JL. Small optical gap molecules and polymers: Using theory to design more efficient materials for organic photovoltaics Topics in Current Chemistry. 352: 1-38. DOI: 10.1007/128-2013-459 |
1 |
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| 2014 |
Papadopoulos TA, Li H, Kim EG, Liu J, Cella JA, Heller CM, Shu A, Kahn A, Duggal A, Brédas JL. Impact of functionalized polystyrenes as the electron injection layer on gold and aluminum surfaces: A combined theoretical and experimental study Israel Journal of Chemistry. 54: 779-788. DOI: 10.1002/Ijch.201400041 |
1 |
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| 2014 |
Mohapatra SK, Fonari A, Risko C, Yesudas K, Moudgil K, Delcamp JH, Timofeeva TV, Brédas JL, Marder SR, Barlow S. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths Chemistry - a European Journal. 20: 15385-15394. DOI: 10.1002/chem.201404007 |
1 |
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| 2014 |
Winget P, Schirra LK, Cornil D, Li H, Coropceanu V, Ndione PF, Sigdel AK, Ginley DS, Berry JJ, Shim J, Kim H, Kippelen B, Brédas JL, Monti OLA. Defect-driven interfacial electronic structures at an organic/metal-oxide semiconductor heterojunction Advanced Materials. 26: 4711-4716. DOI: 10.1002/adma.201305351 |
1 |
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| 2014 |
Gieseking RL, Mukhopadhyay S, Risko C, Marder SR, Brédas JL. 25th anniversary article: Design of polymethine dyes for all-optical switching applications: Guidance from theoretical and computational studies Advanced Materials. 26: 68-84. DOI: 10.1002/adma.201302676 |
1 |
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| 2014 |
Schulz P, Kelly LL, Winget P, Li H, Kim H, Ndione PF, Sigdel AK, Berry JJ, Graham S, Brédas JL, Kahn A, Monti OLA. Tailoring electron-transfer barriers for zinc oxide/C 60 fullerene interfaces Advanced Functional Materials. 24: 7381-7389. DOI: 10.1002/Adfm.201401794 |
1 |
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| 2014 |
Fu YT, Da Silva Filho DA, Sini G, Asiri AM, Aziz SG, Risko C, Brédas JL. Structure and disorder in squaraine-C60 organic solar cells: A theoretical description of molecular packing and electronic coupling at the donor-acceptor interface Advanced Functional Materials. 24: 3790-3798. DOI: 10.1002/Adfm.201303941 |
1 |
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| 2014 |
Li H, Ratcliff EL, Sigdel AK, Giordano AJ, Marder SR, Berry JJ, Brédas JL. Modification of the gallium-doped zinc oxide surface with self-assembled monolayers of phosphonic acids: A joint theoretical and experimental study Advanced Functional Materials. 24: 3593-3603. DOI: 10.1002/Adfm.201303670 |
1 |
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| 2014 |
Hales JM, Kim H, Barlow S, Getmanenko YA, Zhang Y, Giesking R, Risko C, Shahin S, Kieu K, Norwood RA, Peyghambarian N, Brédas JL, Marder SR, Perry JW. Polymethines with macroscopic optical nonlinearities suitable for all-optical signal processing Optics Infobase Conference Papers. |
1 |
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| 2013 |
Li Y, Coropceanu V, Brédas JL. Correction to "Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion". The Journal of Physical Chemistry Letters. 4: 950. PMID 26291361 DOI: 10.1021/Jz4005009 |
0.84 |
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| 2013 |
Sutton C, Sears JS, Coropceanu V, Brédas JL. Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors. The Journal of Physical Chemistry Letters. 4: 919-24. PMID 26291356 DOI: 10.1021/Jz3021292 |
0.84 |
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| 2013 |
Zhang L, Fonari A, Zhang Y, Zhao G, Coropceanu V, Hu W, Parkin S, Brédas JL, Briseno AL. Triisopropylsilylethynyl-functionalized graphene-like fragment semiconductors: synthesis, crystal packing, and density functional theory calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 17907-16. PMID 24498641 DOI: 10.1002/Chem.201303308 |
0.84 |
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| 2013 |
Risko C, Brédas JL. Organic semiconductors: Healing contact. Nature Materials. 12: 1084-5. PMID 24162881 DOI: 10.1038/Nmat3808 |
0.48 |
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| 2013 |
Diemer PJ, Lyle CR, Mei Y, Sutton C, Payne MM, Anthony JE, Coropceanu V, Brédas JL, Jurchescu OD. Vibration-assisted crystallization improves organic/dielectric interface in organic thin-film transistors. Advanced Materials (Deerfield Beach, Fla.). 25: 6956-62. PMID 24115382 DOI: 10.1002/Adma.201302838 |
1 |
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| 2013 |
Cornil D, Li H, Wood C, Pourtois G, Brédas JL, Cornil J. 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. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 2939-46. PMID 23857579 DOI: 10.1002/Cphc.201300450 |
1 |
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| 2013 |
Thorley KJ, Hales JM, Kim H, Ohira S, Brédas JL, Perry JW, Anderson HL. Cyanine-like dyes with large bond-length alternation. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 10370-7. PMID 23788404 DOI: 10.1002/Chem.201300609 |
1 |
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| 2013 |
Beljonne D, Yamagata H, Brédas JL, Spano FC, Olivier Y. Charge-transfer excitations steer the Davydov splitting and mediate singlet exciton fission in pentacene. Physical Review Letters. 110: 226402. PMID 23767738 DOI: 10.1103/PhysRevLett.110.226402 |
0.96 |
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| 2013 |
Li Y, Coropceanu V, Brédas JL. Nonlocal electron-phonon coupling in organic semiconductor crystals: the role of acoustic lattice vibrations. The Journal of Chemical Physics. 138: 204713. PMID 23742506 DOI: 10.1063/1.4807886 |
0.84 |
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| 2013 |
da Silva Filho DA, Coropceanu V, Gruhn NE, de Oliveira Neto PH, Brédas JL. Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: a joint experimental and theoretical study. Chemical Communications (Cambridge, England). 49: 6069-71. PMID 23722445 DOI: 10.1039/C3Cc42003E |
0.88 |
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| 2013 |
Fraind AM, Sini G, Risko C, Ryzhkov LR, Brédas JL, Tovar JD. Charge delocalization through benzene, naphthalene, and anthracene bridges in π-conjugated oligomers: an experimental and quantum chemical study. The Journal of Physical Chemistry. B. 117: 6304-17. PMID 23631763 DOI: 10.1021/Jp401448A |
1 |
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| 2013 |
Li H, Winget P, Risko C, Sears JS, Brédas JL. Tuning the electronic and photophysical properties of heteroleptic iridium(III) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective. Physical Chemistry Chemical Physics : Pccp. 15: 6293-302. PMID 23519059 DOI: 10.1039/C3Cp50631B |
0.72 |
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| 2013 |
Gliboff M, Sang L, Knesting KM, Schalnat MC, Mudalige A, Ratcliff EL, Li H, Sigdel AK, Giordano AJ, Berry JJ, Nordlund D, Seidler GT, Brédas JL, Marder SR, Pemberton JE, et al. Orientation of phenylphosphonic acid self-assembled monolayers on a transparent conductive oxide: a combined NEXAFS, PM-IRRAS, and DFT study. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 2166-74. PMID 23379837 DOI: 10.1021/La304594T |
1 |
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| 2013 |
Fu YT, Risko C, Brédas JL. Intermixing at the pentacene-fullerene bilayer interface: a molecular dynamics study. Advanced Materials (Deerfield Beach, Fla.). 25: 878-82. PMID 23184531 DOI: 10.1002/Adma.201203412 |
0.48 |
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| 2013 |
Coropceanu V, Li Y, Yi Y, Zhu L, Brédas JL. Intrinsic charge transport in single crystals of organic molecular semiconductors: A theoretical perspective Mrs Bulletin. 38: 57-64. DOI: 10.1557/Mrs.2012.313 |
1 |
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| 2013 |
Coropceanu V, Li H, Winget P, Zhu L, Brédas JL. Electronic-structure theory of organic semiconductors: Charge-transport parameters and metal/organic interfaces Annual Review of Materials Research. 43: 63-87. DOI: 10.1146/Annurev-Matsci-071312-121630 |
1 |
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| 2013 |
Beljonne D, Yamagata H, Brédas JL, Spano FC, Olivier Y. Charge-transfer excitations steer the davydov splitting and mediate singlet exciton fission in pentacene Physical Review Letters. 110. DOI: 10.1103/PhysRevLett.110.226402 |
1 |
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| 2013 |
Mehraeen S, Coropceanu V, Brédas JL. Role of band states and trap states in the electrical properties of organic semiconductors: Hopping versus mobility edge model Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.195209 |
1 |
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| 2013 |
Li Y, Coropceanu V, Brédas JL. Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations Journal of Chemical Physics. 138. DOI: 10.1063/1.4807886 |
1 |
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| 2013 |
Wunsch BH, Rumi M, Tummala NR, Risko C, Kang DY, Steirer KX, Gantz J, Said M, Armstrong NR, Brédas JL, Bucknall D, Marder SR. Structure-processing-property correlations in solution-processed, small-molecule, organic solar cells Journal of Materials Chemistry C. 1: 5250-5260. DOI: 10.1039/C3Tc30774C |
1 |
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| 2013 |
Grimm B, Risko C, Azoulay JD, Brédas JL, Bazan GC. Structural dependence of the optical properties of narrow bandgap semiconductors with orthogonal donor-acceptor geometries Chemical Science. 4: 1807-1819. DOI: 10.1039/C3Sc22188A |
1 |
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| 2013 |
Li H, Winget P, Risko C, Sears JS, Brédas JL. Tuning the electronic and photophysical properties of heteroleptic iridium(iii) phosphorescent emitters through ancillary ligand substitution: A theoretical perspective Physical Chemistry Chemical Physics. 15: 6293-6302. DOI: 10.1039/c3cp50631b |
1 |
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| 2013 |
Da Silva Filho DA, Coropceanu V, Gruhn NE, De Oliveira Neto PH, Brédas JL. Intramolecular reorganization energy in zinc phthalocyanine and its fluorinated derivatives: A joint experimental and theoretical study Chemical Communications. 49: 6069-6071. DOI: 10.1039/c3cc42003e |
1 |
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| 2013 |
Getmanenko YA, Fonari M, Risko C, Sandhu B, Galán E, Zhu L, Tongwa P, Hwang DK, Singh S, Wang H, Tiwari SP, Loo YL, Brédas JL, Kippelen B, Timofeeva T, et al. Benzo[1,2-b:6,5-b′]dithiophene(dithiazole)-4,5-dione derivatives: Synthesis, electronic properties, crystal packing and charge transport Journal of Materials Chemistry C. 1: 1467-1481. DOI: 10.1039/C2Tc00805J |
1 |
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| 2013 |
Kaafarani BR, El-Ballouli AO, Trattnig R, Fonari A, Sax S, Wex B, Risko C, Khnayzer RS, Barlow S, Patra D, Timofeeva TV, List EJW, Brédas JL, Marder SR. Bis(carbazolyl) derivatives of pyrene and tetrahydropyrene: Synthesis, structures, optical properties, electrochemistry, and electroluminescence Journal of Materials Chemistry C. 1: 1638-1650. DOI: 10.1039/C2Tc00474G |
1 |
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| 2013 |
Heimel G, Brédas JL. Molecular electronics: Reflections on charge transport Nature Nanotechnology. 8: 230-231. DOI: 10.1038/nnano.2013.42 |
1 |
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| 2013 |
Risko C, Brédas JL. Organic semiconductors: Healing contact Nature Materials. 12: 1084-1085. DOI: 10.1038/nmat3808 |
1 |
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| 2013 |
Salman S, Brédas JL, Marder SR, Coropceanu V, Barlow S. Dipolar ferrocene and ruthenocene second-order nonlinear optical chromophores: A time-dependent density functional theory investigation of their absorption spectra Organometallics. 32: 6061-6068. DOI: 10.1021/Om400617D |
1 |
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| 2013 |
Estrada LA, Stalder R, Abboud KA, Risko C, Brédas JL, Reynolds JR. Understanding the electronic structure of isoindigo in conjugated systems: A combined theoretical and experimental approach. Macromolecules. 46: 8832-8844. DOI: 10.1021/Ma4013829 |
1 |
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| 2013 |
Zhu L, Coropceanu V, Yi Y, Chilukuri B, Cundari TR, Brédas JL. Electronic and charge-transport properties of the Au3(CH 3Ni=COCH3)3 crystal: A density functional theory study Journal of Physical Chemistry Letters. 4: 2186-2189. DOI: 10.1021/Jz400950V |
1 |
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| 2013 |
Sutton C, Sears JS, Coropceanu V, Brédas JL. Understanding the density functional dependence of DFT-calculated electronic couplings in organic semiconductors Journal of Physical Chemistry Letters. 4: 919-924. DOI: 10.1021/jz3021292 |
1 |
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| 2013 |
Gliboff M, Li H, Knesting KM, Giordano AJ, Nordlund D, Seidler GT, Brédas JL, Marder SR, Ginger DS. Competing effects of fluorination on the orientation of aromatic and aliphatic phosphonic acid monolayers on indium tin oxide Journal of Physical Chemistry C. 117: 15139-15147. DOI: 10.1021/Jp404033E |
1 |
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| 2013 |
Ryno SM, Lee SR, Sears JS, Risko C, Brédas JL. Electronic polarization effects upon charge injection in oligoacene molecular crystals: Description via a polarizable force field Journal of Physical Chemistry C. 117: 13853-13860. DOI: 10.1021/Jp402991Z |
1 |
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| 2013 |
Poelking C, Cho E, Malafeev A, Ivanov V, Kremer K, Risko C, Brédas JL, Andrienko D. Characterization of charge-carrier transport in semicrystalline polymers: Electronic couplings, site energies, and charge-carrier dynamics in poly(bithiophene-alt-thienothiophene) [PBTTT] Journal of Physical Chemistry C. 117: 1633-1640. DOI: 10.1021/Jp311160Y |
1 |
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| 2013 |
McGarry KA, Xie W, Sutton C, Risko C, Wu Y, Young VG, Brédas JL, Frisbie CD, Douglas CJ. Rubrene-based single-crystal organic semiconductors: Synthesis, electronic structure, and charge-transport properties Chemistry of Materials. 25: 2254-2263. DOI: 10.1021/Cm400736S |
1 |
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| 2013 |
Kim EG, Brédas JL. The nature of the aluminum-aluminum oxide interface: A nanoscale picture of the interfacial structure and energy-level alignment Organic Electronics: Physics, Materials, Applications. 14: 569-574. DOI: 10.1016/J.Orgel.2012.11.028 |
1 |
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| 2013 |
Cornil D, Li H, Wood C, Pourtois G, Brédas JL, Cornil J. 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 Chemphyschem. 14: 2939-2946. DOI: 10.1002/cphc.201300450 |
1 |
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| 2013 |
Zhang L, Fonari A, Zhang Y, Zhao G, Coropceanu V, Hu W, Parkin S, Brédas JL, Briseno AL. Triisopropylsilylethynyl-functionalized graphene-like fragment semiconductors: Synthesis, crystal packing, and density functional theory calculations Chemistry - a European Journal. 19: 17907-17916. DOI: 10.1002/chem.201303308 |
1 |
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| 2013 |
Fu YT, Risko C, Brédas JL. Intermixing at the pentacene-fullerene bilayer interface: A molecular dynamics study Advanced Materials. 25: 878-882. DOI: 10.1002/adma.201203412 |
1 |
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| 2013 |
Papadopoulos TA, Meyer J, Li H, Guan Z, Kahn A, Brédas JL. Nature of the interfaces between stoichiometric and under-stoichiometric MoO3 and 4,4′-N,N′-dicarbazole-biphenyl: A combined theoretical and experimental study Advanced Functional Materials. 23: 6091-6099. DOI: 10.1002/Adfm.201301466 |
1 |
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| 2013 |
Tummala NR, Mehraeen S, Fu YT, Risko C, Brédas JL. Materials-scale implications of solvent and temperature on [6,6]-phenyl-C61-butyric acid methyl ester (PCBM): A theoretical perspective Advanced Functional Materials. 23: 5800-5813. DOI: 10.1002/Adfm.201300918 |
1 |
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| 2012 |
Olthof S, Mehraeen S, Mohapatra SK, Barlow S, Coropceanu V, Brédas JL, Marder SR, Kahn A. Ultralow doping in organic semiconductors: evidence of trap filling. Physical Review Letters. 109: 176601. PMID 23215211 DOI: 10.1103/Physrevlett.109.176601 |
0.84 |
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| 2012 |
Yi Y, Coropceanu V, Brédas JL. Nonlocal electron-phonon coupling in the pentacene crystal: beyond the Γ-point approximation. The Journal of Chemical Physics. 137: 164303. PMID 23126706 DOI: 10.1063/1.4759040 |
0.84 |
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| 2012 |
Guo S, Mohapatra SK, Romanov A, Timofeeva TV, Hardcastle KI, Yesudas K, Risko C, Brédas JL, Marder SR, Barlow S. n-Doping of organic electronic materials using air-stable organometallics: a mechanistic study of reduction by dimeric sandwich compounds. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 14760-72. PMID 23108797 DOI: 10.1002/Chem.201202591 |
1 |
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| 2012 |
Mukhopadhyay S, Jagtap SP, Coropceanu V, Brédas JL, Collard DM. π-stacked oligo(phenylene vinylene)s based on pseudo-geminal substituted [2.2]paracyclophanes: impact of interchain geometry and interactions on the electronic properties. Angewandte Chemie (International Ed. in English). 51: 11629-32. PMID 23065685 DOI: 10.1002/Anie.201205738 |
0.84 |
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| 2012 |
Körzdörfer T, Parrish RM, Sears JS, Sherrill CD, Brédas JL. On the relationship between bond-length alternation and many-electron self-interaction error. The Journal of Chemical Physics. 137: 124305. PMID 23020329 DOI: 10.1063/1.4752431 |
1 |
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| 2012 |
Miller NC, Cho E, Junk MJ, Gysel R, Risko C, Kim D, Sweetnam S, Miller CE, Richter LJ, Kline RJ, Heeney M, McCulloch I, Amassian A, Acevedo-Feliz D, Knox C, et al. Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal. Advanced Materials (Deerfield Beach, Fla.). 24: 6071-9. PMID 22949357 DOI: 10.1002/Adma.201202293 |
1 |
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| 2012 |
Pandey L, Doiron C, Sears JS, Brédas JL. 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. Physical Chemistry Chemical Physics : Pccp. 14: 14243-8. PMID 22914764 DOI: 10.1039/C2Cp41724C |
0.72 |
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| 2012 |
Nicolai HT, Kuik M, Wetzelaer GA, de Boer B, Campbell C, Risko C, Brédas JL, Blom PW. Unification of trap-limited electron transport in semiconducting polymers. Nature Materials. 11: 882-7. PMID 22842510 DOI: 10.1038/Nmat3384 |
0.48 |
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| 2012 |
Barlow S, Risko C, Odom SA, Zheng S, Coropceanu V, Beverina L, Brédas JL, Marder SR. 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. Journal of the American Chemical Society. 134: 10146-55. PMID 22681494 DOI: 10.1021/Ja3023048 |
1 |
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| 2012 |
Polander LE, Pandey L, Romanov A, Fonari A, Barlow S, Seifried BM, Timofeeva TV, Brédas JL, Marder SR. 2,6-Diacylnaphthalene-1,8:4,5-bis(dicarboximides): synthesis, reduction potentials, and core extension. The Journal of Organic Chemistry. 77: 5544-51. PMID 22621328 DOI: 10.1021/Jo3006232 |
1 |
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| 2012 |
Beaujuge PM, Tsao HN, Hansen MR, Amb CM, Risko C, Subbiah J, Choudhury KR, Mavrinskiy A, Pisula W, Brédas JL, So F, Müllen K, Reynolds JR. Synthetic principles directing charge transport in low-band-gap dithienosilole-benzothiadiazole copolymers. Journal of the American Chemical Society. 134: 8944-57. PMID 22607114 DOI: 10.1021/Ja301898H |
1 |
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| 2012 |
Zhou Y, Fuentes-Hernandez C, Shim J, Meyer J, Giordano AJ, Li H, Winget P, Papadopoulos T, Cheun H, Kim J, Fenoll M, Dindar A, Haske W, Najafabadi E, Khan TM, et al. A universal method to produce low-work function electrodes for organic electronics. Science (New York, N.Y.). 336: 327-32. PMID 22517855 DOI: 10.1126/Science.1218829 |
1 |
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| 2012 |
Jagtap SP, Mukhopadhyay S, Coropceanu V, Brizius GL, Brédas JL, Collard DM. Closely stacked oligo(phenylene ethynylene)s: effect of π-stacking on the electronic properties of conjugated chromophores. Journal of the American Chemical Society. 134: 7176-85. PMID 22455756 DOI: 10.1021/Ja3019065 |
1 |
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| 2012 |
Makarov NS, Mukhopadhyay S, Yesudas K, Brédas JL, Perry JW, Pron A, Kivala M, Müllen K. Impact of electronic coupling, symmetry, and planarization on one- and two-photon properties of triarylamines with one, two, or three diarylboryl acceptors. The Journal of Physical Chemistry. A. 116: 3781-93. PMID 22429020 DOI: 10.1021/Jp211878U |
1 |
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| 2012 |
Ko S, Hoke ET, Pandey L, Hong S, Mondal R, Risko C, Yi Y, Noriega R, McGehee MD, Brédas JL, Salleo A, Bao Z. Controlled conjugated backbone twisting for an increased open-circuit voltage while having a high short-circuit current in poly(hexylthiophene) derivatives. Journal of the American Chemical Society. 134: 5222-32. PMID 22385287 DOI: 10.1021/Ja210954R |
1 |
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| 2012 |
Cho E, Risko C, Kim D, Gysel R, Miller NC, Breiby DW, McGehee MD, Toney MF, Kline RJ, Bredas JL. Three-dimensional packing structure and electronic properties of biaxially oriented poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene) films. Journal of the American Chemical Society. 134: 6177-90. PMID 22372611 DOI: 10.1021/Ja210272Z |
0.56 |
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| 2012 |
Zhu L, Yi Y, Li Y, Kim EG, Coropceanu V, Brédas JL. Prediction of remarkable ambipolar charge-transport characteristics in organic mixed-stack charge-transfer crystals. Journal of the American Chemical Society. 134: 2340-7. PMID 22239171 DOI: 10.1021/Ja210284S |
1 |
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| 2012 |
Li H, Winget P, Bredas JL. Surface modification of indium-tin-oxide via self-assembly of a donor-acceptor complex: a density functional theory study. Advanced Materials (Deerfield Beach, Fla.). 24: 687-93. PMID 22052626 DOI: 10.1002/Adma.201103009 |
1 |
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| 2012 |
Olthof S, Mehraeen S, Mohapatra SK, Barlow S, Coropceanu V, Brédas JL, Marder SR, Kahn A. Ultralow doping in organic semiconductors: Evidence of trap filling Physical Review Letters. 109. DOI: 10.1103/PhysRevLett.109.176601 |
1 |
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| 2012 |
Körzdörfer T, Parrish RM, Marom N, Sears JS, Sherrill CD, Brédas JL. Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.205110 |
1 |
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| 2012 |
Li Y, Yi Y, Coropceanu V, Brédas JL. Symmetry effects on nonlocal electron-phonon coupling in organic semiconductors Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.245201 |
1 |
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| 2012 |
Yi Y, Coropceanu V, Brédas JL. Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation Journal of Chemical Physics. 137. DOI: 10.1063/1.4759040 |
1 |
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| 2012 |
Mukhopadhyay S, Risko C, Marder SR, Brédas JL. Polymethine dyes for all-optical switching applications: A quantum-chemical characterization of counter-ion and aggregation effects on the third-order nonlinear optical response Chemical Science. 3: 3103-3112. DOI: 10.1039/C2Sc20861J |
1 |
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| 2012 |
Getmanenko YA, Hales JM, Balu M, Fu J, Zojer E, Kwon O, Mendez J, Thayumanavan S, Walker G, Zhang Q, Bunge SD, Brédas JL, Hagan DJ, Van Stryland EW, Barlow S, et al. Characterisation of a dipolar chromophore with third-harmonic generation applications in the near-IR Journal of Materials Chemistry. 22: 4371-4382. DOI: 10.1039/C2Jm15599K |
1 |
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| 2012 |
Pandey L, Doiron C, Sears JS, Brédas JL. 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 Physical Chemistry Chemical Physics. 14: 14243-14248. DOI: 10.1039/c2cp41724c |
1 |
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| 2012 |
Qiao Y, Wei Z, Risko C, Li H, Brédas JL, Xu W, Zhu D. Synthesis, experimental and theoretical characterization, and field-effect transistor properties of a new class of dibenzothiophene derivatives: From linear to cyclic architectures Journal of Materials Chemistry. 22: 1313-1325. DOI: 10.1039/C1Jm13962B |
1 |
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| 2012 |
Nicolai HT, Kuik M, Wetzelaer GAH, De Boer B, Campbell C, Risko C, Brédas JL, Blom PWM. Unification of trap-limited electron transport in semiconducting polymers Nature Materials. 11: 882-887. DOI: 10.1038/nmat3384 |
1 |
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| 2012 |
Pandey L, Risko C, Norton JE, Brédas JL. Donor-acceptor copolymers of relevance for organic photovoltaics: A theoretical investigation of the impact of chemical structure modifications on the electronic and optical properties Macromolecules. 45: 6405-6414. DOI: 10.1021/Ma301164E |
1 |
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| 2012 |
Li Y, Coropceanu V, Brédas JL. Thermal narrowing of the electronic bandwidths in organic molecular semiconductors: Impact of the crystal thermal expansion Journal of Physical Chemistry Letters. 3: 3325-3329. DOI: 10.1021/Jz301575U |
1 |
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| 2012 |
Wood C, Li H, Winget P, Brédas JL. Binding modes of fluorinated benzylphosphonic acids on the polar ZnO surface and impact on work function Journal of Physical Chemistry C. 116: 19125-19133. DOI: 10.1021/Jp3050725 |
1 |
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| 2012 |
Kodiyath R, Papadopoulos TA, Wang J, Combs ZA, Li H, Brown RJC, Brédas JL, Tsukruk VV. Silver-decorated cylindrical nanopores: Combining the third dimension with chemical enhancement for efficient trace chemical detection with SERS Journal of Physical Chemistry C. 116: 13917-13927. DOI: 10.1021/Jp300902U |
1 |
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| 2012 |
Yi Y, Zhu L, Brédas JL. Charge-transport parameters of acenedithiophene crystals: Realization of one-, two-, or three-dimensional transport channels through alkyl and phenyl derivatizations Journal of Physical Chemistry C. 116: 5215-5224. DOI: 10.1021/Jp210778W |
1 |
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| 2012 |
Li H, Schirra LK, Shim J, Cheun H, Kippelen B, Monti OLA, Bredas JL. 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 Chemistry of Materials. 24: 3044-3055. DOI: 10.1021/Cm301596X |
0.68 |
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| 2012 |
Kim D, Zhu L, Brédas JL. Electronic structure of carbazole-based phosphine oxides as ambipolar host materials for deep blue electrophosphorescence: A density functional theory study Chemistry of Materials. 24: 2604-2610. DOI: 10.1021/Cm301416N |
1 |
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| 2012 |
Sajoto T, Tiwari SP, Li H, Risko C, Barlow S, Zhang Q, Cho JY, Brédas JL, Kippelen B, Marder SR. Synthesis and characterization of naphthalene diimide/diethynylbenzene copolymers Polymer. 53: 1072-1078. DOI: 10.1016/J.Polymer.2012.01.016 |
1 |
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| 2012 |
Van Regemorter T, Guillaume M, Sini G, Sears JS, Geskin V, Brédas JL, Beljonne D, Cornil J. Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces Theoretical Chemistry Accounts. 131: 1-8. DOI: 10.1007/S00214-012-1273-0 |
1 |
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| 2012 |
Mukhopadhyay S, Jagtap SP, Coropceanu V, Brédas JL, Collard DM. π-Stacked oligo(phenylene vinylene)s based on pseudo-geminal substituted [2.2]paracyclophanes: Impact of interchain geometry and interactions on the electronic properties Angewandte Chemie - International Edition. 51: 11629-11632. DOI: 10.1002/anie.201205738 |
1 |
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| 2012 |
Miller NC, Cho E, Gysel R, Risko C, Coropceanu V, Miller CE, Sweetnam S, Sellinger A, Heeney M, McCulloch I, Brédas JL, Toney MF, McGehee MD. Factors governing intercalation of fullerenes and other small molecules between the side chains of semiconducting polymers used in solar cells Advanced Energy Materials. 2: 1208-1217. DOI: 10.1002/Aenm.201200392 |
1 |
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| 2012 |
Rand BP, Cheyns D, Vasseur K, Giebink NC, Mothy S, Yi Y, Coropceanu V, Beljonne D, Cornil J, Brédas JL, Genoe J. The impact of molecular orientation on the photovoltaic properties of a phthalocyanine/fullerene heterojunction Advanced Functional Materials. 22: 2987-2995. DOI: 10.1002/Adfm.201200512 |
1 |
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| 2012 |
Tummala NR, Risko C, Brédas JL. Molecular simulations for understanding morphology at interfaces Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings. |
0.48 |
|
| 2011 |
Sini G, Sears JS, Brédas JL. 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. Journal of Chemical Theory and Computation. 7: 602-9. PMID 26596294 DOI: 10.1021/Ct1005517 |
0.72 |
|
| 2011 |
Körzdörfer T, Sears JS, Sutton C, Brédas JL. Long-range corrected hybrid functionals for π-conjugated systems: dependence of the range-separation parameter on conjugation length. The Journal of Chemical Physics. 135: 204107. PMID 22128928 DOI: 10.1063/1.3663856 |
0.72 |
|
| 2011 |
Sears JS, Koerzdoerfer T, Zhang CR, Brédas JL. Communication: orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals. The Journal of Chemical Physics. 135: 151103. PMID 22029290 DOI: 10.1063/1.3656734 |
0.72 |
|
| 2011 |
Kim D, Coropceanu V, Brédas JL. Design of efficient ambipolar host materials for organic blue electrophosphorescence: theoretical characterization of hosts based on carbazole derivatives. Journal of the American Chemical Society. 133: 17895-900. PMID 21942419 DOI: 10.1021/ja207554h |
1 |
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| 2011 |
Geng H, Niu Y, Peng Q, Shuai Z, Coropceanu V, Brédas JL. Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors. The Journal of Chemical Physics. 135: 104703. PMID 21932914 DOI: 10.1063/1.3632105 |
1 |
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| 2011 |
Juárez R, Moreno Oliva M, Ramos M, Segura JL, Alemán C, Rodríguez-Ropero F, Curcó D, Montilla F, Coropceanu V, Brédas JL, Qi Y, Kahn A, Ruiz Delgado MC, Casado J, López Navarrete JT. Hexaazatriphenylene (HAT) versus tri-HAT: the bigger the better? Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 10312-22. PMID 21850722 DOI: 10.1002/Chem.201101198 |
1 |
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| 2011 |
Li H, Risko C, Seo JH, Campbell C, Wu G, Brédas JL, Bazan GC. Fullerene-carbene Lewis acid-base adducts. Journal of the American Chemical Society. 133: 12410-3. PMID 21761908 DOI: 10.1021/Ja204974M |
1 |
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| 2011 |
Holcombe TW, Norton JE, Rivnay J, Woo CH, Goris L, Piliego C, Griffini G, Sellinger A, Brédas JL, Salleo A, Fréchet JM. Steric control of the donor/acceptor interface: implications in organic photovoltaic charge generation. Journal of the American Chemical Society. 133: 12106-14. PMID 21688785 DOI: 10.1021/Ja203235Z |
1 |
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| 2011 |
Yamagata H, Norton J, Hontz E, Olivier Y, Beljonne D, Brédas JL, Silbey RJ, Spano FC. The nature of singlet excitons in oligoacene molecular crystals. The Journal of Chemical Physics. 134: 204703. PMID 21639463 DOI: 10.1063/1.3590871 |
1 |
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| 2011 |
Meng L, Wang D, Li Q, Yi Y, Brédas JL, Shuai Z. An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices. The Journal of Chemical Physics. 134: 124102. PMID 21456640 DOI: 10.1063/1.3569130 |
0.6 |
|
| 2011 |
Getmanenko YA, Risko C, Tongwa P, Kim EG, Li H, Sandhu B, Timofeeva T, Brédas JL, Marder SR. Mono- and dicarbonyl-bridged tricyclic heterocyclic acceptors: synthesis and electronic properties. The Journal of Organic Chemistry. 76: 2660-71. PMID 21391630 DOI: 10.1021/Jo102502U |
1 |
|
| 2011 |
Körzdörfer T, Sears JS, Sutton C, Brédas JL. Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length Journal of Chemical Physics. 135. DOI: 10.1063/1.3663856 |
1 |
|
| 2011 |
Sears JS, Koerzdoerfer T, Zhang CR, Brédas JL. Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals Journal of Chemical Physics. 135. DOI: 10.1063/1.3656734 |
1 |
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| 2011 |
Risko C, McGehee MD, Brédas JL. A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells Chemical Science. 2: 1200-1218. DOI: 10.1039/C0Sc00642D |
1 |
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| 2011 |
Zhang X, Shim JW, Tiwari SP, Zhang Q, Norton JE, Wu PT, Barlow S, Jenekhe SA, Kippelen B, Brédas JL, Marder SR. Dithienopyrrole-quinoxaline/pyridopyrazine donor-acceptor polymers: Synthesis and electrochemical, optical, charge-transport, and photovoltaic properties Journal of Materials Chemistry. 21: 4971-4982. DOI: 10.1039/C0Jm04290K |
1 |
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| 2011 |
Yi Y, Coropceanu V, Brédas JL. A comparative theoretical study of exciton-dissociation and charge-recombination processes in oligothiophene/fullerene and oligothiophene/perylenediimide complexes for organic solar cells Journal of Materials Chemistry. 21: 1479-1486. DOI: 10.1039/C0Jm02467H |
1 |
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| 2011 |
Polander LE, Pandey L, Barlow S, Tiwari SP, Risko C, Kippelen B, Brédas JL, Marder SR. Benzothiadiazole-dithienopyrrole donor-acceptor-donor and acceptor-donor-acceptor triads: Synthesis and optical, electrochemical, and charge-transport properties Journal of Physical Chemistry C. 115: 23149-23163. DOI: 10.1021/Jp208643K |
1 |
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| 2011 |
Winget P, Brédas JL. Ground-state electronic structure in charge-transfer complexes based on carbazole and diarylamine donors Journal of Physical Chemistry C. 115: 10823-10835. DOI: 10.1021/Jp200666P |
1 |
|
| 2011 |
Sini G, Sears JS, Brédas JL. 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 Journal of Chemical Theory and Computation. 7: 602-609. DOI: 10.1021/ct1005517 |
1 |
|
| 2011 |
Bloking JT, Han X, Higgs AT, Kastrop JP, Pandey L, Norton JE, Risko C, Chen CE, Brédas JL, McGehee MD, Sellinger A. Solution-processed organic solar cells with power conversion efficiencies of 2.5% using benzothiadiazole/imide-based acceptors Chemistry of Materials. 23: 5484-5490. DOI: 10.1021/Cm203111K |
1 |
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| 2011 |
Salman S, Kim D, Coropceanu V, Brédas JL. Theoretical investigation of triscarbazole derivatives as host materials for blue electrophosphorescence: Effects of topology Chemistry of Materials. 23: 5223-5230. DOI: 10.1021/Cm2022449 |
1 |
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| 2011 |
Alonzo J, Chen J, Messman J, Yu X, Hong K, Deng S, Swader O, Dadmun M, Ankner JF, Britt P, Mays JW, Malagoli M, Sumpter BG, Brédas JL, Kilbey SM. Assembly and characterization of well-defined high-molecular-weight poly(p -phenylene) polymer brushes Chemistry of Materials. 23: 4367-4374. DOI: 10.1021/Cm201819P |
1 |
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| 2011 |
Zhu L, Kim EG, Yi Y, Brédas JL. Charge transfer in molecular complexes with 2,3,5,6-tetrafluoro-7,7,8,8- tetracyanoquinodimethane (F4-TCNQ): A density functional theory study Chemistry of Materials. 23: 5149-5159. DOI: 10.1021/Cm201798X |
1 |
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| 2011 |
Polander LE, Tiwari SP, Pandey L, Seifried BM, Zhang Q, Barlow S, Risko C, Brédas JL, Kippelen B, Marder SR. Solution-processed molecular bis(naphthalene diimide) derivatives with high electron mobility Chemistry of Materials. 23: 3408-3410. DOI: 10.1021/Cm201729S |
1 |
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| 2011 |
Zhang Y, Zuniga C, Kim SJ, Cai D, Barlow S, Salman S, Coropceanu V, Brédas JL, Kippelen B, Marder S. Polymers with carbazole-oxadiazole side chains as ambipolar hosts for phosphorescent light-emitting diodes Chemistry of Materials. 23: 4002-4015. DOI: 10.1021/Cm201562P |
1 |
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| 2011 |
Bredas JL, Marder SR, Reichmanis E. Preface to the chemistry of materials special issue on π-functional materials Chemistry of Materials. 23: 309. DOI: 10.1021/Cm1034694 |
1 |
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| 2011 |
Beljonne D, Cornil J, Muccioli L, Zannoni C, Brédas JL, Castet F. Electronic processes at organic-organic interfaces: Insight from modeling and implications for opto-electronic devices Chemistry of Materials. 23: 591-609. DOI: 10.1021/Cm1023426 |
1 |
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| 2011 |
Kim SJ, Leroy J, Zuniga C, Zhang Y, Zhu L, Sears JS, Barlow S, Brédas JL, Marder SR, Kippelen B. High-efficiency blue-green electrophosphorescent light-emitting devices using a bis-sulfone as host in the emitting layer Organic Electronics: Physics, Materials, Applications. 12: 1314-1318. DOI: 10.1016/J.Orgel.2011.04.015 |
1 |
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| 2011 |
Haske W, Kim SJ, Cai D, Najafabadi EM, Fuentes-Hernandez C, Kippelen B, Leroy J, Zuniga C, Zhang Y, Scarpaci A, Li H, Zhu L, Sears JS, Barlow S, Brédas JL, et al. Efficient green and blue electrophosphorescent light-emitting diodes using a combination of solution- and vacuum-processed materials Optics Infobase Conference Papers. |
1 |
|
| 2010 |
Appleton AL, Brombosz SM, Barlow S, Sears JS, Bredas JL, Marder SR, Bunz UH. Effects of electronegative substitution on the optical and electronic properties of acenes and diazaacenes. Nature Communications. 1: 91. PMID 20981019 DOI: 10.1038/Ncomms1088 |
1 |
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| 2010 |
Sánchez-Carrera RS, Paramonov P, Day GM, Coropceanu V, Brédas JL. Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene. Journal of the American Chemical Society. 132: 14437-46. PMID 20866074 DOI: 10.1021/Ja1040732 |
1 |
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| 2010 |
Sears JS, Chance RR, Brédas JL. Torsion potential in polydiacetylene: accurate computations on oligomers extrapolated to the polymer limit. Journal of the American Chemical Society. 132: 13313-9. PMID 20825183 DOI: 10.1021/Ja103769J |
0.72 |
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| 2010 |
Oliva MM, Pappenfus TM, Melby JH, Schwaderer KM, Johnson JC, McGee KA, da Silva Filho DA, Bredas JL, Casado J, López Navarrete JT. Comparison of thiophene-pyrrole oligomers with oligothiophenes: a joint experimental and theoretical investigation of their structural and spectroscopic properties. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 6866-76. PMID 20437430 DOI: 10.1002/Chem.201000143 |
1 |
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| 2010 |
Barlow S, Odom SA, Lancaster K, Getmanenko YA, Mason R, Coropceanu V, Brédas JL, Marder SR. 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. The Journal of Physical Chemistry. B. 114: 14397-407. PMID 20397679 DOI: 10.1021/Jp100774R |
1 |
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| 2010 |
Choi SH, Risko C, Delgado MC, Kim B, Brédas JL, Frisbie CD. Transition from tunneling to hopping transport in long, conjugated oligo-imine wires connected to metals. Journal of the American Chemical Society. 132: 4358-68. PMID 20218660 DOI: 10.1021/Ja910547C |
1 |
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| 2010 |
Viani L, Olivier Y, Athanasopoulos S, da Silva Filho DA, Hulliger J, Brédas JL, Gierschner J, Cornil J. Theoretical characterization of charge transport in one-dimensional collinear arrays of organic conjugated molecules. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 1062-8. PMID 20217887 DOI: 10.1002/Cphc.200900892 |
1 |
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| 2010 |
Hales JM, Matichak J, Barlow S, Ohira S, Yesudas K, Brédas JL, Perry JW, Marder SR. Design of polymethine dyes with large third-order optical nonlinearities and loss figures of merit. Science (New York, N.Y.). 327: 1485-8. PMID 20167746 DOI: 10.1126/Science.1185117 |
1 |
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| 2010 |
Delgado MC, Kim EG, da Silva Filho DA, Bredas JL. Tuning the charge-transport parameters of perylene diimide single crystals via end and/or core functionalization: a density functional theory investigation. Journal of the American Chemical Society. 132: 3375-87. PMID 20166710 DOI: 10.1021/Ja908173X |
0.88 |
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| 2010 |
Sánchez-Carrera RS, Odom SA, Kinnibrugh TL, Sajoto T, Kim EG, Timofeeva TV, Barlow S, Coropceanu V, Marder SR, Brédas JL. Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study. The Journal of Physical Chemistry. B. 114: 749-55. PMID 20030397 DOI: 10.1021/Jp909164W |
1 |
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| 2010 |
Matichak JD, Hales JM, Ohira S, Barlow S, Jang SH, Jen AK, Brédas JL, Perry JW, Marder SR. Using end groups to tune the linear and nonlinear optical properties of bis(dioxaborine)-terminated polymethine dyes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 130-8. PMID 19943273 DOI: 10.1002/Cphc.200900635 |
1 |
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| 2010 |
Mondal R, Becerril HA, Verploegen E, Kim D, Norton JE, Ko S, Miyaki N, Lee S, Toney MF, Brédas JL, McGehee MD, Bao Z. Thiophene-rich fused-aromatic thienopyrazine acceptor for donor-acceptor low band-gap polymers for OTFT and polymer solar cell applications Journal of Materials Chemistry. 20: 5823-5834. DOI: 10.1039/C0Jm00903B |
1 |
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| 2010 |
Zhang X, Steckler TT, Dasari RR, Ohira S, Potscavage WJ, Tiwari SP, Coppée S, Ellinger S, Barlow S, Brédas JL, Kippelen B, Reynolds JR, Marder SR. Dithienopyrrole-based donor-acceptor copolymers: Low band-gap materials for charge transport, photovoltaics and electrochromism Journal of Materials Chemistry. 20: 123-134. DOI: 10.1039/B915940A |
1 |
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| 2010 |
Ko S, Mondal R, Risko C, Lee JK, Hong S, McGehee MD, Brédas JL, Bao Z. Tuning the optoelectronic properties of vinylene-linked donor-acceptor copolymers for organic photovoltaics Macromolecules. 43: 6685-6698. DOI: 10.1021/Ma101088F |
1 |
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| 2010 |
Pingel P, Zhu L, Park KS, Vogel JO, Janietz S, Kim EG, Rabe JP, Brédas JL, Koch N. Charge-transfer localization in molecularly doped thiophene-based donor polymers Journal of Physical Chemistry Letters. 1: 2037-2041. DOI: 10.1021/Jz100492C |
1 |
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| 2010 |
Linares M, Beljonne D, Cornil J, Lancaster K, Brédas JL, Verlaak S, Mityashin A, Heremans P, Fuchs A, Lennartz C, Idé J, Méreau R, Aurel P, Ducasse L, Castet F. On the interface dipole at the pentacene-fullerene heterojunction: A theoretical study Journal of Physical Chemistry C. 114: 3215-3224. DOI: 10.1021/Jp910005G |
1 |
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| 2010 |
Martinelli NG, Idé J, Sánchez-Carrera RS, Coropceanu V, Brédas JL, Ducasse L, Castet F, Cornil J, Beljonne D. Influence of structural dynamics on polarization energies in anthracene single crystals Journal of Physical Chemistry C. 114: 20678-20685. DOI: 10.1021/Jp105843T |
1 |
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| 2010 |
Zhu L, Kim EG, Yi Y, Ahmed E, Jenekhe SA, Coropceanu V, Brédas JL. Charge-transport properties of the tetraphenylbis(indolo[1,2-a])quinoline and 5,7-diphenylindolo[1,2-a]quinoline crystals Journal of Physical Chemistry C. 114: 20401-20409. DOI: 10.1021/Jp104061C |
1 |
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| 2010 |
Sears JS, Chance RR, Brédas JL. Torsion potential in polydiacetylene: Accurate computations on oligomers extrapolated to the polymer limit Journal of the American Chemical Society. 132: 13313-13319. DOI: 10.1021/ja103769j |
1 |
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| 2010 |
Pappenfus TM, Hermanson DL, Kohl SG, Melby JH, Thoma LM, Carpenter NE, Da Silva Filho DA, Bredas JL. Regiochemistry of poly(3-hexylthiophene): Synthesis and investigation of a conducting polymer Journal of Chemical Education. 87: 522-525. DOI: 10.1021/Ed800144P |
1 |
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| 2010 |
Marshall MS, Sears JS, Burns LA, Brédas JL, Sherrill CD. An error and efficiency analysis of approximations to Møller-Plesset perturbation theory Journal of Chemical Theory and Computation. 6: 3681-3687. DOI: 10.1021/Ct100468F |
1 |
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| 2010 |
Qi Y, Sajoto T, Kröger M, Kandabarow AM, Park W, Barlow S, Kim EG, Wielunski L, Feldman LC, Bartynski RA, Brédas JL, Marder SR, Kahn A. A molybdenum dithiolene complex as p-dopant for hole-transport materials: A multitechnique experimental and theoretical investigation Chemistry of Materials. 22: 524-531. DOI: 10.1021/Cm9031623 |
1 |
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| 2010 |
Kim D, Salman S, Coropceanu V, Salomon E, Padmaperuma AB, Sapochak LS, Kahn A, Brédas JL. Phosphine oxide derivatives as hosts for blue phosphors: A joint theoretical and experimental study of their electronic structure Chemistry of Materials. 22: 247-254. DOI: 10.1021/Cm9029616 |
1 |
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| 2010 |
Hales JM, Matichak JD, Barlow S, Ohira S, Yesudas K, Brédas JL, Marder SR, Perry JW. Cyanine dyes with exceptional third-order nonlinear optical figures-of-merit for all-optical switching Optics Infobase Conference Papers. |
1 |
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| 2010 |
Hales JM, Matichak JD, Barlow S, Ohira S, Yesudas K, Brédas JL, Marder SR, Perry JW. Cyanine dyes with exceptional third-order nonlinear optical figures-of-merit for all-optical switching Optics Infobase Conference Papers. |
1 |
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| 2009 |
Kinnibrugh TL, Salman S, Getmanenko YA, Coropceanu V, Porter WW, Timofeeva TV, Matzger AJ, Brédas JL, Marder SR, Barlow S. Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths. Organometallics. 28: 1350-1357. PMID 20047010 DOI: 10.1021/Om800986S |
1 |
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| 2009 |
Yi Y, Coropceanu V, Brédas JL. Exciton-dissociation and charge-recombination processes in pentacene/C60 solar cells: theoretical insight into the impact of interface geometry. Journal of the American Chemical Society. 131: 15777-83. PMID 19810727 DOI: 10.1021/Ja905975W |
0.84 |
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| 2009 |
Odom SA, Kelley RF, Ohira S, Ensley TR, Huang C, Padilha LA, Webster S, Coropceanu V, Barlow S, Hagan DJ, Van Stryland EW, Brédas JL, Anderson HL, Wasielewski MR, Marder SR. Photophysical properties of an alkyne-bridged bis(zinc porphyrin)-perylene bis(dicarboximide) derivative. The Journal of Physical Chemistry. A. 113: 10826-32. PMID 19791813 DOI: 10.1021/Jp905214G |
1 |
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| 2009 |
Kim D, Brédas JL. Triplet excimer formation in platinum-based phosphors: a theoretical study of the roles of Pt-Pt bimetallic interactions and interligand pi-pi interactions. Journal of the American Chemical Society. 131: 11371-80. PMID 19722650 DOI: 10.1021/Ja809924T |
0.56 |
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| 2009 |
Qi Y, Sajoto T, Barlow S, Kim EG, Brédas JL, Marder SR, Kahn A. Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers. Journal of the American Chemical Society. 131: 12530-1. PMID 19678703 DOI: 10.1021/Ja904939G |
1 |
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| 2009 |
Brédas JL, Norton JE, Cornil J, Coropceanu V. Molecular understanding of organic solar cells: the challenges. Accounts of Chemical Research. 42: 1691-9. PMID 19653630 DOI: 10.1021/Ar900099H |
1 |
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| 2009 |
Martinelli NG, Olivier Y, Athanasopoulos S, Ruiz Delgado MC, Pigg KR, da Silva Filho DA, Sánchez-Carrera RS, Venuti E, Della Valle RG, Brédas JL, Beljonne D, Cornil J. Influence of intermolecular vibrations on the electronic coupling in organic semiconductors: the case of anthracene and perfluoropentacene. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2265-73. PMID 19637205 DOI: 10.1002/Cphc.200900298 |
1 |
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| 2009 |
Moreno Oliva M, Casado J, López Navarrete JT, Hennrich G, van Cleuvenbergen S, Asselberghs I, Clays K, Ruiz Delgado MC, Brédas JL, Seixas de Melo JS, De Cola L. Synthesis, spectroscopy, nonlinear optics, and theoretical investigations of thienylethynyl octopoles with a tunable core. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8223-34. PMID 19609987 DOI: 10.1002/Chem.200900702 |
1 |
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| 2009 |
Heimel G, Zojer E, Romaner L, Brédas JL, Stellacci F. Doping molecular wires. Nano Letters. 9: 2559-64. PMID 19505133 DOI: 10.1021/Nl9006613 |
1 |
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| 2009 |
Odom SA, Webster S, Padilha LA, Peceli D, Hu H, Nootz G, Chung SJ, Ohira S, Matichak JD, Przhonska OV, Kachkovski AD, Barlow S, Brédas JL, Anderson HL, Hagan DJ, et al. Synthesis and two-photon spectrum of a bis(porphyrin)-substituted squaraine. Journal of the American Chemical Society. 131: 7510-1. PMID 19435343 DOI: 10.1021/Ja901244E |
1 |
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| 2009 |
Ohira S, Hales JM, Thorley KJ, Anderson HL, Perry JW, Brédas JL. A new class of cyanine-like dyes with large bond-length alternation. Journal of the American Chemical Society. 131: 6099-101. PMID 19354289 DOI: 10.1021/Ja9007003 |
1 |
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| 2009 |
Steckler TT, Zhang X, Hwang J, Honeyager R, Ohira S, Zhang XH, Grant A, Ellinger S, Odom SA, Sweat D, Tanner DB, Rinzler AG, Barlow S, Brédas JL, Kippelen B, et al. A spray-processable, low bandgap, and ambipolar donor-acceptor conjugated polymer. Journal of the American Chemical Society. 131: 2824-6. PMID 19199436 DOI: 10.1021/Ja809372U |
1 |
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| 2009 |
Delgado MC, Pigg KR, da Silva Filho DA, Gruhn NE, Sakamoto Y, Suzuki T, Osuna RM, Casado J, Hernández V, Navarrete JT, Martinelli NG, Cornil J, Sánchez-Carrera RS, Coropceanu V, Brédas JL. Impact of perfluorination on the charge-transport parameters of oligoacene crystals. Journal of the American Chemical Society. 131: 1502-12. PMID 19173667 DOI: 10.1021/Ja807528W |
1 |
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| 2009 |
Lancaster K, Odom SA, Jones SC, Thayumanavan S, Marder SR, Brédas JL, Coropceanu V, Barlow S. Intramolecular electron-transfer rates in mixed-valence triarylamines: measurement by variable-temperature ESR spectroscopy and comparison with optical data. Journal of the American Chemical Society. 131: 1717-23. PMID 19159258 DOI: 10.1021/Ja808465C |
1 |
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| 2009 |
Brédas JL, Silbey R. Chemistry. Excitons surf along conjugated polymer chains. Science (New York, N.Y.). 323: 348-9. PMID 19150835 DOI: 10.1126/Science.1168821 |
1 |
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| 2009 |
Kim J, Wu Y, Brédas JL, Batista V. Quantum dynamics of the excited-state intramolecular proton transfer in 2-(2'-Hydroxyphenyl)benzothiazole Israel Journal of Chemistry. 49: 187-197. DOI: 10.1560/Ijc.49.2.187 |
1 |
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| 2009 |
Ohira S, Brédas JL. Porphyrin dimers: A theoretical understanding of the impact of electronic coupling strength on the two-photon absorption properties Journal of Materials Chemistry. 19: 7545-7550. DOI: 10.1039/B906337D |
1 |
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| 2009 |
Feng K, Zuniga C, Zhang YD, Kim D, Barlow S, Marder SR, Brédas JL, Weck M. Norbornene-based copolymers containing platinum complexes and bis(carbazolyl)benzene groups in their side-chains Macromolecules. 42: 6855-6864. DOI: 10.1021/Ma901280X |
1 |
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| 2009 |
Salman S, Delgado MCR, Coropceanu V, Brédas JL. Electronic structure and charge-transport parameters of functionalized tetracene crystals: Impact of partial fluorination and alkyl or alkoxy derivatization Chemistry of Materials. 21: 3593-3601. DOI: 10.1021/Cm901128J |
1 |
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| 2009 |
Hotchkiss PJ, Li H, Paramonov PB, Paniagua SA, Jones SC, Armstrong NR, Brédas JL, Marder SR. Modification of the surface properties of indium tin oxide with benzylphosphonic acids: A joint experimental and theoretical study Advanced Materials. 21: 4496-4501. DOI: 10.1002/Adma.200900502 |
1 |
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| 2008 |
Ohira S, Rudra I, Schmidt K, Barlow S, Chung SJ, Zhang Q, Matichak J, Marder SR, Brédas JL. Electronic and vibronic contributions to two-photon absorption in donor-acceptor-donor squaraine chromophores. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 11082-91. PMID 18972462 DOI: 10.1002/Chem.200801055 |
1 |
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| 2008 |
Norton JE, Brédas JL. Polarization energies in oligoacene semiconductor crystals. Journal of the American Chemical Society. 130: 12377-84. PMID 18715006 DOI: 10.1021/Ja8017797 |
0.32 |
|
| 2008 |
Yau CM, Pascu SI, Odom SA, Warren JE, Klotz EJ, Frampton MJ, Williams CC, Coropceanu V, Kuimova MK, Phillips D, Barlow S, Brédas JL, Marder SR, Millar V, Anderson HL. Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation. Chemical Communications (Cambridge, England). 2897-9. PMID 18566717 DOI: 10.1039/B802728E |
1 |
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| 2008 |
Heimel G, Romaner L, Zojer E, Bredas JL. The interface energetics of self-assembled monolayers on metals. Accounts of Chemical Research. 41: 721-9. PMID 18507404 DOI: 10.1021/Ar700284Q |
0.44 |
|
| 2008 |
Janzen DE, Vanderveer DG, Mehne LF, da Silva Filho DA, Brédas JL, Grant GJ. Cyclometallated Pt(II) and Pd(II) complexes with a trithiacrown ligand. Dalton Transactions (Cambridge, England : 2003). 1872-82. PMID 18369494 DOI: 10.1039/B717910C |
1 |
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| 2008 |
Kwiatkowski JJ, Nelson J, Li H, Bredas JL, Wenzel W, Lennartz C. Simulating charge transport in tris(8-hydroxyquinoline) aluminium (Alq(3)). Physical Chemistry Chemical Physics : Pccp. 10: 1852-8. PMID 18368176 DOI: 10.1039/B719592C |
0.68 |
|
| 2008 |
Ahn TS, Müller AM, Al-Kaysi RO, Spano FC, Norton JE, Beljonne D, Brédas JL, Bardeen CJ. Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films. The Journal of Chemical Physics. 128: 054505. PMID 18266453 DOI: 10.1063/1.2822310 |
1 |
|
| 2008 |
Norton JE, Brédas JL. Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: short intermolecular pi-pi interactions yield large electronic couplings and hole transport bandwidths. The Journal of Chemical Physics. 128: 034701. PMID 18205512 DOI: 10.1063/1.2806803 |
0.32 |
|
| 2008 |
Heimel G, Romaner L, Brédas JL, Zojer E. Odd-even effects in self-assembled monolayers of omega-(biphenyl-4-yl)alkanethiols: a first-principles study. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 474-82. PMID 18072797 DOI: 10.1021/La7023814 |
0.44 |
|
| 2008 |
Schueppel R, Schmidt K, Uhrich C, Schulze K, Wynands D, Brédas JL, Brier E, Reinold E, Bu HB, Baeuerle P, Maennig B, Pfeiffer M, Leo K. Optimizing organic photovoltaics using tailored heterojunctions: A photoinduced absorption study of oligothiophenes with low band gaps Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.085311 |
1 |
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| 2008 |
Zhan X, Haldi A, Risko C, Chan CK, Zhao W, Timofeeva TV, Korlyukov A, Antipin MY, Montgomery S, Thompson E, An Z, Domercq B, Barlow S, Kahn A, Kippelen B, et al. Fluorenyl-substituted silole molecules: Geometric, electronic, optical, and device properties Journal of Materials Chemistry. 18: 3157-3166. DOI: 10.1039/B803470B |
1 |
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| 2008 |
Paramonov PB, Paniagua SA, Hotchkiss PJ, Jones SC, Armstrong NR, Marder SR, Bredas JL. Theoretical characterization of the indium tin oxide surface and of its binding sites for adsorption of phosphonic acid monolayers Chemistry of Materials. 20: 5131-5133. DOI: 10.1021/Cm8014622 |
1 |
|
| 2008 |
Koh SE, Risko C, Da Silva Filho DA, Kwon O, Facchetti A, Brédas JL, Marks TJ, Ratner MA. Modeling electron and hole transport in fluoroarene-oligothiopene semiconductors: Investigation of geometric and electronic structure properties Advanced Functional Materials. 18: 332-340. DOI: 10.1002/Adfm.200700713 |
1 |
|
| 2007 |
Romaner L, Heimel G, Brédas JL, Gerlach A, Schreiber F, Johnson RL, Zegenhagen J, Duhm S, Koch N, Zojer E. Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface. Physical Review Letters. 99: 256801. PMID 18233542 DOI: 10.1103/Physrevlett.99.256801 |
0.44 |
|
| 2007 |
Kim EG, Coropceanu V, Gruhn NE, Sanchez-Carrera RS, Snoeberger R, Matzger AJ, Brédas JL. Charge transport parameters of the pentathienoacene crystal. Journal of the American Chemical Society. 129: 13072-81. PMID 17915865 DOI: 10.1021/Ja073587R |
1 |
|
| 2007 |
Schmidt K, Brovelli S, Coropceanu V, Beljonne D, Cornil J, Bazzini C, Caronna T, Tubino R, Meinardi F, Shuai Z, Brédas JL. Intersystem crossing processes in nonplanar aromatic heterocyclic molecules. The Journal of Physical Chemistry. A. 111: 10490-9. PMID 17910425 DOI: 10.1021/Jp075248Q |
1 |
|
| 2007 |
Odom SA, Lancaster K, Beverina L, Lefler KM, Thompson NJ, Coropceanu V, Brédas JL, Marder SR, Barlow S. Bis[bis-(4-alkoxyphenyl)amino] derivatives of dithienylethene, bithiophene, dithienothiophene and dithienopyrrole: palladium-catalysed synthesis and highly delocalised radical cations. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 9637-46. PMID 17847145 DOI: 10.1002/Chem.200700668 |
1 |
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| 2007 |
Sumalekshmy S, Henary MM, Siegel N, Lawson PV, Wu Y, Schmidt K, Brédas JL, Perry JW, Fahrni CJ. Design of emission ratiometric metal-ion sensors with enhanced two-photon cross section and brightness Journal of the American Chemical Society. 129: 11888-11889. PMID 17845038 DOI: 10.1021/Ja073240O |
1 |
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| 2007 |
Brocorens P, Lazzaroni R, Brédas JL. Molecular modeling simulations of the morphology of polyphenylene dendrimers. The Journal of Physical Chemistry. B. 111: 9218-27. PMID 17637050 DOI: 10.1021/Jp068868K |
0.64 |
|
| 2007 |
Wu Y, Lawson PV, Henary MM, Schmidt K, Brédas JL, Fahrni CJ. Excited state intramolecular proton transfer in 2-(2′- arylsulfonamidophenyl)benzimidazole derivatives: insights into the origin of donor substituent-induced emission energy shifts Journal of Physical Chemistry A. 111: 4584-4595. PMID 17489564 DOI: 10.1021/Jp068832S |
1 |
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| 2007 |
Li H, Brédas JL, Lennartz C. First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors. The Journal of Chemical Physics. 126: 164704. PMID 17477621 DOI: 10.1063/1.2727480 |
0.68 |
|
| 2007 |
Filho DA, Coropceanu V, Fichou D, Gruhn NE, Bill TG, Gierschner J, Cornil J, Brédas JL. Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 365: 1435-52. PMID 17428767 DOI: 10.1098/Rsta.2007.2025 |
1 |
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| 2007 |
Coropceanu V, Cornil J, da Silva Filho DA, Olivier Y, Silbey R, Brédas JL. Charge transport in organic semiconductors. Chemical Reviews. 107: 926-52. PMID 17378615 DOI: 10.1021/Cr050140X |
1 |
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| 2007 |
Zheng S, Beverina L, Barlow S, Zojer E, Fu J, Padilha LA, Fink C, Kwon O, Yi Y, Shuai Z, Van Stryland EW, Hagan DJ, Brédas JL, Marder SR. High two-photon cross-sections in bis(diarylaminostyryl) chromophores with electron-rich heterocycle and bis(heterocycle)vinylene bridges. Chemical Communications (Cambridge, England). 1372-4. PMID 17377686 DOI: 10.1039/B618265H |
1 |
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| 2007 |
Heimel G, Romaner L, Zojer E, Brédas JL. 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. Nano Letters. 7: 932-40. PMID 17326692 DOI: 10.1021/Nl0629106 |
0.44 |
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| 2007 |
Isborn CM, Leclercq A, Vila FD, Dalton LR, Brédas JL, Eichinger BE, Robinson BH. Comparison of static first hyperpolarizabilities calculated with various quantum mechanical methods. The Journal of Physical Chemistry. A. 111: 1319-27. PMID 17256825 DOI: 10.1021/jp064096g |
1 |
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| 2007 |
Barlow S, Zhang Q, Kaafarani BR, Risko C, Amy F, Chan CK, Domercq B, Starikova ZA, Antipin MY, Timofeeva TV, Kippelen B, Brédas JL, Kahn A, Marder SR. Synthesis, ionisation potentials and electron affinities of hexaazatrinaphthylene derivatives. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 3537-47. PMID 17226870 DOI: 10.1002/Chem.200601298 |
1 |
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| 2007 |
Romaner L, Heimel G, Brédas JL, Gerlach A, Schreiber F, Johnson RL, Zegenhagen J, Duhm S, Koch N, Zojer E. Impact of bidirectional charge transfer and molecular distortions on the electronic structure of a metal-organic interface Physical Review Letters. 99. DOI: 10.1103/PhysRevLett.99.256801 |
1 |
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| 2007 |
Cornil J, Brédas JL, Zaumseil J, Sirringhaus H. Ambipolar transport in organic conjugated materials Advanced Materials. 19: 1791-1799. DOI: 10.1002/Adma.200602922 |
1 |
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| 2006 |
Romaner L, Heimel G, Gruber M, Brédas JL, Zojer E. Stretching and breaking of a molecular junction. Small (Weinheim An Der Bergstrasse, Germany). 2: 1468-75. PMID 17193008 DOI: 10.1002/Smll.200600054 |
0.68 |
|
| 2006 |
Coropceanu V, Brédas JL. Organic transistors: a polarized response. Nature Materials. 5: 929-30. PMID 17139304 DOI: 10.1038/Nmat1791 |
0.84 |
|
| 2006 |
Chung SJ, Zheng S, Odani T, Beverina L, Fu J, Padilha LA, Biesso A, Hales JM, Zhan X, Schmidt K, Ye A, Zojer E, Barlow S, Hagan DJ, Van Stryland EW, et al. Extended squaraine dyes with large two-photon absorption cross-sections. Journal of the American Chemical Society. 128: 14444-5. PMID 17090012 DOI: 10.1021/Ja065556M |
1 |
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| 2006 |
Dinolfo PH, Coropceanu V, Brédas JL, Hupp JT. A new class of mixed-valence systems with orbitally degenerate organic redox centers. Examples based on hexa-rhenium molecular prisms. Journal of the American Chemical Society. 128: 12592-3. PMID 17002321 DOI: 10.1021/Ja0623764 |
0.84 |
|
| 2006 |
Sanchez-Carrera RS, Coropceanu V, da Silva Filho DA, Friedlein R, Osikowicz W, Murdey R, Suess C, Salaneck WR, Brédas JL. Vibronic coupling in the ground and excited states of oligoacene cations. The Journal of Physical Chemistry. B. 110: 18904-11. PMID 16986882 DOI: 10.1021/Jp057462P |
0.88 |
|
| 2006 |
Schmidt K, Brovelli S, Coropceanu V, Brédas JL, Bazzini C, Caronna T, Tubino R, Meinardi F. Excited-state properties and emission spectra of nonplanar heterocyclic helicenes. The Journal of Physical Chemistry. A. 110: 11018-24. PMID 16986834 DOI: 10.1021/jp0616258 |
0.84 |
|
| 2006 |
Hennebicq E, Deleener C, Brédas JL, Scholes GD, Beljonne D. Chromophores in phenylenevinylene-based conjugated polymers: role of conformational kinks and chemical defects. The Journal of Chemical Physics. 125: 054901. PMID 16942252 DOI: 10.1063/1.2221310 |
1 |
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| 2006 |
Zhu L, Yi Y, Shuai Z, Brédas JL, Beljonne D, Zojer E. Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores. The Journal of Chemical Physics. 125: 44101. PMID 16942128 DOI: 10.1063/1.2216699 |
1 |
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| 2006 |
Cai X, Burand MW, Newman CR, da Silva Filho DA, Pappenfus TM, Bader MM, Brédas JL, Mann KR, Frisbie CD. N- and P-channel transport behavior in thin film transistors based on tricyanovinyl-capped oligothiophenes. The Journal of Physical Chemistry. B. 110: 14590-7. PMID 16869559 DOI: 10.1021/Jp061168V |
1 |
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| 2006 |
Valeev EF, Coropceanu V, da Silva Filho DA, Salman S, Brédas JL. Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors. Journal of the American Chemical Society. 128: 9882-6. PMID 16866546 DOI: 10.1021/Ja061827H |
0.88 |
|
| 2006 |
Heimel G, Romaner L, Brédas JL, Zojer E. Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold. Physical Review Letters. 96: 196806. PMID 16803128 DOI: 10.1103/Physrevlett.96.196806 |
0.44 |
|
| 2006 |
Coropceanu V, Nakano T, Gruhn NE, Kwon O, Yade T, Katsukawa K, Brédas JL. Probing charge transport in pi-stacked fluorene-based systems. The Journal of Physical Chemistry. B. 110: 9482-7. PMID 16686494 DOI: 10.1021/Jp060855J |
1 |
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| 2006 |
Olivier Y, Lemaur V, Brédas JL, Cornil J. Charge hopping in organic semiconductors: influence of molecular parameters on macroscopic mobilities in model one-dimensional stacks. The Journal of Physical Chemistry. A. 110: 6356-64. PMID 16686472 DOI: 10.1021/Jp0571933 |
1 |
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| 2006 |
Zheng S, Barlow S, Risko C, Kinnibrugh TL, Khrustalev VN, Jones SC, Antipin MY, Tucker NM, Timofeeva TV, Coropceanu V, Brédas JL, Marder SR. Isolation and crystal structures of two singlet bis(triarylamine) dications with nonquinoidal geometries. Journal of the American Chemical Society. 128: 1812-7. PMID 16464079 DOI: 10.1021/Ja0541534 |
1 |
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| 2006 |
Leclercq A, Zojer E, Jang SH, Barlow S, Geskin V, Jen AK, Marder SR, Brédas JL. Quantum-chemical investigation of second-order nonlinear optical chromophores: comparison of strong nitrile-based acceptor end groups and role of auxiliary donors and acceptors. The Journal of Chemical Physics. 124: 044510. PMID 16460188 DOI: 10.1063/1.2155385 |
0.64 |
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| 2006 |
Coropceanu V, Kwon O, Wex B, Kaafarani BR, Gruhn NE, Durivage JC, Neckers DC, Brédas JL. Vibronic coupling in organic semiconductors: the case of fused polycyclic benzene-thiophene structures. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2073-80. PMID 16402396 DOI: 10.1002/Chem.200500879 |
1 |
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| 2006 |
Engel E, Schmidt K, Beljonne D, Brédas JL, Assa J, Fröb H, Leo K, Hoffmann M. Transient absorption spectroscopy and quantum-chemical studies of matrix-isolated perylene derivatives Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.245216 |
1 |
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| 2006 |
Valeev EF, Coropceanu V, Da Silva Filho DA, Salman S, Brédas JL. Effect of electronic polarization on charge-transport parameters in molecular organic semiconductors Journal of the American Chemical Society. 128: 9882-9886. DOI: 10.1021/ja061827h |
1 |
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| 2006 |
Jang SH, Luo J, Tucker NM, Leclercq A, Zojer E, Haller MA, Kim TD, Kang JW, Firestone K, Bale D, Lao D, Benedict JB, Cohen D, Kaminsky W, Kahr B, et al. Pyrroline chromophores for electro-optics Chemistry of Materials. 18: 2982-2988. DOI: 10.1021/Cm052861I |
1 |
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| 2006 |
Burand MW, McGee KA, Cai X, da Silva Filho DA, Brédas JL, Daniel Frisbie C, Mann KR. Synthesis, X-ray, spectroelectrochemical, and theoretical studies of a tricyanovinyl-capped quaterthiophene: A correlation of semiconductor performance with physical properties Chemical Physics Letters. 425: 251-256. DOI: 10.1016/J.Cplett.2006.04.087 |
1 |
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| 2006 |
Hukka TI, Toivonen T, Hennebicq E, Brédas JL, Janssen RAJ, Beljonne D. Pathways for resonant energy transfer in oligo(phenylenevinylene)-fullerene dyads: An atomistic model Advanced Materials. 18: 1301-1306. DOI: 10.1002/Adma.200600155 |
1 |
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| 2006 |
Wiesenhofer H, Zojer E, List EJW, Scherf U, Brédas JL, Beljonne D. Molecular origin of the temperature-dependent energy migration in a rigid-rod ladder-phenylene molecular host Advanced Materials. 18: 310-314. DOI: 10.1002/Adma.200501473 |
1 |
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| 2006 |
Chan CK, Kim EG, Brédas JL, Kahn A. Molecular n-type doping of 1,4,5,8-naphthalene tetracarboxylic dianhydride by pyronin B studied using direct and inverse photoelectron spectroscopies Advanced Functional Materials. 16: 831-837. DOI: 10.1002/Adfm.200500402 |
1 |
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| 2005 |
Sancho-García JC, Brédas JL, Beljonne D, Cornil J, Martínez-Alvarez R, Hanack M, Poulsen L, Gierschner J, Mack HG, Egelhaaf HJ, Oelkrug D. Design of pi-conjugated organic materials for one-dimensional energy transport in nanochannels. The Journal of Physical Chemistry. B. 109: 4872-80. PMID 16863141 DOI: 10.1021/Jp045364I |
1 |
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| 2005 |
Geskin VM, Grozema FC, Siebbeles LD, Beljonne D, Brédas JL, Cornil J. Impact of the computational method on the geometric and electronic properties of oligo(phenylene vinylene) radical cations. The Journal of Physical Chemistry. B. 109: 20237-43. PMID 16853617 DOI: 10.1021/Jp0519417 |
1 |
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| 2005 |
Brocorens P, Lazzaroni R, Brédas JL. The conformation of amine- and amide-terminated poly(propylene imine) dendrimers as investigated by molecular simulation methods. The Journal of Physical Chemistry. B. 109: 19897-907. PMID 16853573 DOI: 10.1021/Jp0520493 |
0.64 |
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| 2005 |
Gardebien F, Brédas JL, Lazzaroni R. Molecular dynamics simulations of nanocomposites based on poly(epsilon-caprolactone) grafted on montmorillonite clay. The Journal of Physical Chemistry. B. 109: 12287-96. PMID 16852516 DOI: 10.1021/Jp045122I |
1 |
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| 2005 |
Kwon O, Barlow S, Odom SA, Beverina L, Thompson NJ, Zojer E, Brédas JL, Marder SR. Aromatic amines: a comparison of electron-donor strengths. The Journal of Physical Chemistry. A. 109: 9346-52. PMID 16833276 DOI: 10.1021/Jp054334S |
1 |
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| 2005 |
Barlow S, Risko C, Chung SJ, Tucker NM, Coropceanu V, Jones SC, Levi Z, Brédas JL, Marder SR. Intervalence transitions in the mixed-valence monocations of bis(triarylamines) linked with vinylene and phenylene-vinylene bridges. Journal of the American Chemical Society. 127: 16900-11. PMID 16316236 DOI: 10.1021/Ja054136E |
1 |
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| 2005 |
Kaafarani BR, Kondo T, Yu J, Zhang Q, Dattilo D, Risko C, Jones SC, Barlow S, Domercq B, Amy F, Kahn A, Brédas JL, Kippelen B, Marder SR. High charge-carrier mobility in an amorphous hexaazatrinaphthylene derivative. Journal of the American Chemical Society. 127: 16358-9. PMID 16305198 DOI: 10.1021/Ja0553147 |
1 |
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| 2005 |
Dinolfo PH, Lee SJ, Coropceanu V, Brédas JL, Hupp JT. Borderline class II/III ligand-centered mixed valency in a porphyrinic molecular rectangle. Inorganic Chemistry. 44: 5789-97. PMID 16060631 DOI: 10.1021/Ic050834O |
0.84 |
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| 2005 |
Zhan X, Risko C, Amy F, Chan C, Zhao W, Barlow S, Kahn A, Brédas JL, Marder SR. Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenylsiloles: direct measurements and comparison with experimental and theoretical estimates. Journal of the American Chemical Society. 127: 9021-9. PMID 15969579 DOI: 10.1021/Ja051139I |
1 |
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| 2005 |
Lambert C, Risko C, Coropceanu V, Schelter J, Amthor S, Gruhn NE, Durivage JC, Brédas JL. Electronic coupling in tetraanisylarylenediamine mixed-valence systems: the interplay between bridge energy and geometric factors. Journal of the American Chemical Society. 127: 8508-16. PMID 15941286 DOI: 10.1021/Ja0512172 |
1 |
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| 2005 |
Beverina L, Fu J, Leclercq A, Zojer E, Pacher P, Barlow S, Van Stryland EW, Hagan DJ, Brédas JL, Marder SR. Two-photon absorption at telecommunications wavelengths in a dipolar chromophore with a pyrrole auxiliary donor and thiazole auxiliary acceptor. Journal of the American Chemical Society. 127: 7282-3. PMID 15898755 DOI: 10.1021/Ja050688L |
1 |
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| 2005 |
Lemaur V, Steel M, Beljonne D, Brédas JL, Cornil J. Photoinduced charge generation and recombination dynamics in model donor/acceptor pairs for organic solar cell applications: a full quantum-chemical treatment. Journal of the American Chemical Society. 127: 6077-86. PMID 15839709 DOI: 10.1021/Ja042390L |
1 |
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| 2005 |
Hennebicq E, Pourtois G, Scholes GD, Herz LM, Russell DM, Silva C, Setayesh S, Grimsdale AC, Müllen K, Brédas JL, Beljonne D. Exciton migration in rigid-rod conjugated polymers: an improved Förster model. Journal of the American Chemical Society. 127: 4744-62. PMID 15796541 DOI: 10.1021/Ja0488784 |
1 |
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| 2005 |
Heimel G, Daghofer M, Gierschner J, List EJ, Grimsdale AC, Müllen K, Beljonne D, Brédas JL, Zojer E. Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s. The Journal of Chemical Physics. 122: 54501. PMID 15740333 DOI: 10.1063/1.1839574 |
0.96 |
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| 2005 |
Barlow S, Risko C, Coropceanu V, Tucker NM, Jones SC, Levi Z, Khrustalev VN, Antipin MY, Kinnibrugh TL, Timofeeva T, Marder SR, Brédas JL. A mixed-valence bis(diarylamino)stilbene: crystal structure and comparison of electronic coupling with biphenyl and tolane analogues. Chemical Communications (Cambridge, England). 764-6. PMID 15685330 DOI: 10.1039/B415018J |
1 |
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| 2005 |
Haddock JN, Kippelen B, Mathine DL, Schmidtke J, Kumaraswamy S, Marder SR, Kwon O, Zojer E, Brédas JL. Colorless molecular dopants for low-operating-voltage nematic liquid crystals Molecular Crystals and Liquid Crystals. 428: 17-32. DOI: 10.1080/154214090892609 |
1 |
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| 2005 |
Koch N, Heimel G, Wu J, Zojer E, Johnson RL, Brédas JL, Müllen K, Rabe JP. Influence of molecular conformation on organic/metal interface energetics Chemical Physics Letters. 413: 390-395. DOI: 10.1016/J.Cplett.2005.08.004 |
1 |
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| 2004 |
Zhu L, Yang X, Yi Y, Xuan P, Shuai Z, Chen D, Zojer E, Brédas JL, Beljonne D. Three-photon absorption in anthracene-porphyrin-anthracene triads: a quantum-chemical study. The Journal of Chemical Physics. 121: 11060-7. PMID 15634057 DOI: 10.1063/1.1813437 |
1 |
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| 2004 |
Janzen DE, Burand MW, Ewbank PC, Pappenfus TM, Higuchi H, da Silva Filho DA, Young VG, Brédas JL, Mann KR. Preparation and characterization of pi-stacking quinodimethane oligothiophenes. Predicting semiconductor behavior and bandwidths from crystal structures and molecular orbital calculations. Journal of the American Chemical Society. 126: 15295-308. PMID 15548027 DOI: 10.1021/Ja0484597 |
1 |
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| 2004 |
Brédas JL, Beljonne D, Coropceanu V, Cornil J. Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: a molecular picture. Chemical Reviews. 104: 4971-5004. PMID 15535639 DOI: 10.1021/Cr040084K |
1 |
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| 2004 |
Crispin X, Cornil J, Friedlein R, Okudaira KK, Lemaur V, Crispin A, Kestemont G, Lehmann M, Fahlman M, Lazzaroni R, Geerts Y, Wendin G, Ueno N, Brédas JL, Salaneck WR. Electronic delocalization in discotic liquid crystals: a joint experimental and theoretical study. Journal of the American Chemical Society. 126: 11889-99. PMID 15382924 DOI: 10.1021/Ja048669J |
1 |
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| 2004 |
Jones SC, Coropceanu V, Barlow S, Kinnibrugh T, Timofeeva T, Brédas JL, Marder SR. Delocalization in platinum-alkynyl systems: a metal-bridged organic mixed-valence compound. Journal of the American Chemical Society. 126: 11782-3. PMID 15382899 DOI: 10.1021/Ja045869M |
0.84 |
|
| 2004 |
Ye A, Shuai Z, Kwon O, Brédas JL, Beljonne D. Optical properties of singly charged conjugated oligomers: a coupled-cluster equation of motion study. The Journal of Chemical Physics. 121: 5567-78. PMID 15366979 DOI: 10.1063/1.1776113 |
0.96 |
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| 2004 |
Kadashchuk A, Vakhnin A, Blonski I, Beljonne D, Shuai Z, Brédas JL, Arkhipov VI, Heremans P, Emelianova EV, Bässler H. Singlet-triplet splitting of geminate electron-hole pairs in conjugated polymers. Physical Review Letters. 93: 066803. PMID 15323650 DOI: 10.1103/Physrevlett.93.066803 |
0.96 |
|
| 2004 |
Zojer E, Wenseleers W, Halik M, Grasso C, Barlow S, Perry JW, Marder SR, Brédas JL. Two-photon absorption in linear bis-dioxaborine compounds-the impact of correlation-induced oscillator-strength redistribution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 982-8. PMID 15298384 DOI: 10.1002/Cphc.200301023 |
1 |
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| 2004 |
Pond SJ, Tsutsumi O, Rumi M, Kwon O, Zojer E, Brédas JL, Marder SR, Perry JW. Metal-ion sensing fluorophores with large two-photon absorption cross sections: aza-crown ether substituted donor-acceptor-donor distyrylbenzenes. Journal of the American Chemical Society. 126: 9291-306. PMID 15281820 DOI: 10.1021/Ja049013T |
0.68 |
|
| 2004 |
Kwon O, Coropceanu V, Gruhn NE, Durivage JC, Laquindanum JG, Katz HE, Cornil J, Bredas JL. Characterization of the molecular parameters determining charge transport in anthradithiophene. The Journal of Chemical Physics. 120: 8186-94. PMID 15267738 DOI: 10.1063/1.1689636 |
1 |
|
| 2004 |
Zojer E, Beljonne D, Pacher P, Brédas JL. Two-photon absorption in quadrupolar pi-conjugated molecules: influence of the nature of the conjugated bridge and the donor-acceptor separation. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 2668-80. PMID 15195298 DOI: 10.1002/Chem.200305650 |
0.96 |
|
| 2004 |
Lemaur V, da Silva Filho DA, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije MG, van de Craats AM, Senthilkumar K, Siebbeles LD, Warman JM, Brédas JL, Cornil J. Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure-property relationships. Journal of the American Chemical Society. 126: 3271-9. PMID 15012158 DOI: 10.1021/Ja0390956 |
1 |
|
| 2004 |
Coropceanu V, Gruhn NE, Barlow S, Lambert C, Durivage JC, Bill TG, Nöll G, Marder SR, Brédas JL. Electronic couplings in organic mixed-valence compounds: the contribution of photoelectron spectroscopy. Journal of the American Chemical Society. 126: 2727-31. PMID 14995188 DOI: 10.1021/Ja039263U |
1 |
|
| 2004 |
Fan FR, Lai RY, Cornil J, Karzazi Y, Brédas JL, Cai L, Cheng L, Yao Y, Price DW, Dirk SM, Tour JM, Bard AJ. Electrons are transported through phenylene-ethynylene oligomer monolayers via localized molecular orbitals. Journal of the American Chemical Society. 126: 2568-73. PMID 14982466 DOI: 10.1021/Ja038189C |
1 |
|
| 2004 |
Pourtois G, Beljonne D, Moucheron C, Schumm S, Kirsch-De Mesmaeker A, Lazzaroni R, Brédas JL. Photophysical properties of ruthenium(II) polyazaaromatic compounds: a theoretical insight. Journal of the American Chemical Society. 126: 683-92. PMID 14719968 DOI: 10.1021/Ja034444H |
0.96 |
|
| 2004 |
Gardebien F, Gaudel-Siri A, Brédas JL, Lazzaroni R. Molecular dynamics simulations of intercalated poly(ε-caprolactone)-montmorillonite clay nanocomposites Journal of Physical Chemistry B. 108: 10678-10686. DOI: 10.1021/Jp0493069 |
1 |
|
| 2004 |
Zojer E, Wenseleers W, Pacher P, Barlow S, Halik M, Grasso C, Perry JW, Marder SR, Brédas JL. Limitations of essential-state models for the description of two-photon absorption processes: The example of bis(dioxaborine)-substituted chromophores Journal of Physical Chemistry B. 108: 8641-8646. DOI: 10.1021/Jp036754S |
1 |
|
| 2004 |
Newman CR, Frisbie CD, Da Silva Filho DA, Brédas JL, Ewbank PC, Mann KR. Introduction to organic thin film transistors and design of n-channel organic semiconductors Chemistry of Materials. 16: 4436-4451. DOI: 10.1021/Cm049391X |
1 |
|
| 2004 |
Karzazi Y, Crispin X, Kwon O, Brédas JL, Cornil J. Influence of contact geometry and molecular derivatization on the interfacial interactions between gold and conjugated wires Chemical Physics Letters. 387: 502-508. DOI: 10.1016/J.Cplett.2004.02.054 |
1 |
|
| 2004 |
Kubatkin S, Danilov A, Hjort M, Cornil J, Brédas JL, Stuhr-Hansen N, Hedegård P, Bjørnholm T. Single electron transistor with a single conjugated molecule Current Applied Physics. 4: 554-558. DOI: 10.1016/J.Cap.2004.01.018 |
1 |
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| 2004 |
Sancho-García JC, Poulsen L, Gierschner J, Martínez-Alvárez R, Hennebicq E, Hanack M, Egelhaaf HJ, Oelkrug D, Beljonne D, Brédas JL, Cornil J. Theoretical characterization and design of end-substituted distyrylbenzenes as excitation shuttles in one-dimensional channels Advanced Materials. 16: 1193-1197. DOI: 10.1002/Adma.200400354 |
1 |
|
| 2004 |
De Halleux V, Calbert JP, Brocorens P, Cornil J, Declercq JP, Brédas JL, Geerts Y. 1,3,6,8-Tetraphenylpyrene derivatives: Towards fluorescent liquid-crystalline columns? Advanced Functional Materials. 14: 649-659. DOI: 10.1002/Adfm.200400006 |
1 |
|
| 2003 |
Beljonne D, Pourtois G, Ratner MA, Brédas JL. Pathways for photoinduced charge separation in DNA hairpins. Journal of the American Chemical Society. 125: 14510-7. PMID 14624600 DOI: 10.1021/Ja035596F |
0.96 |
|
| 2003 |
Hofkens J, Cotlet M, Vosch T, Tinnefeld P, Weston KD, Ego C, Grimsdale A, Müllen K, Beljonne D, Brédas JL, Jordens S, Schweitzer G, Sauer M, De Schryver F. Revealing competitive Forster-type resonance energy-transfer pathways in single bichromophoric molecules. Proceedings of the National Academy of Sciences of the United States of America. 100: 13146-51. PMID 14583594 DOI: 10.1073/Pnas.2235805100 |
0.96 |
|
| 2003 |
Kubatkin S, Danilov A, Hjort M, Cornil J, Brédas JL, Stuhr-Hansen N, Hedegård P, Bjørnholm T. Single-electron transistor of a single organic molecule with access to several redox states. Nature. 425: 698-701. PMID 14562098 DOI: 10.1038/Nature02010 |
1 |
|
| 2003 |
Neuteboom EE, Meskers SC, van Hal PA, van Duren JK, Meijer EW, Janssen RA, Dupin H, Pourtois G, Cornil J, Lazzaroni R, Brédas JL, Beljonne D. Alternating oligo(p-phenylene vinylene)--perylene bisimide copolymers: synthesis, photophysics, and photovoltaic properties of a new class of donor--acceptor materials. Journal of the American Chemical Society. 125: 8625-38. PMID 12848570 DOI: 10.1021/ja034926t |
1 |
|
| 2003 |
Risko C, Barlow S, Coropceanu V, Halik M, Brédas JL, Marder SR. An anionic organic mixed-valence system with a remarkably well-resolved vibrational structure in its intervalence band. Chemical Communications (Cambridge, England). 194-5. PMID 12585387 DOI: 10.1039/B210429F |
0.84 |
|
| 2003 |
Karzazi Y, Cornil J, Brédas JL. Theoretical investigation of the origin of negative differential resistance in substituted phenylene ethynylene oligomers Nanotechnology. 14: 165-171. DOI: 10.1088/0957-4484/14/2/313 |
1 |
|
| 2003 |
Sancho-García JC, Horowitz G, Brédas JL, Cornil J. Effect of an external electric field on the charge transport parameters in organic molecular semiconductors Journal of Chemical Physics. 119: 12563-12568. DOI: 10.1063/1.1625918 |
1 |
|
| 2003 |
Cornil J, Gueli I, Dkhissi A, Sancho-Garcia JC, Hennebicq E, Calbert JP, Lemaur V, Beljonne D, Brédas JL. Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization Journal of Chemical Physics. 118: 6615-6623. DOI: 10.1063/1.1561054 |
1 |
|
| 2003 |
Cheng YC, Silbey RJ, Da Silva Filho DA, Calbert JP, Cornil J, Brédas JL. Three-dimensional band structure and bandlike mobility in oligoacene single crystals: A theoretical investigation Journal of Chemical Physics. 118: 3764-3774. DOI: 10.1063/1.1539090 |
1 |
|
| 2003 |
Maldonado JL, Bishop M, Fuentes-Hernandez C, Caron P, Domercq B, Zhang YD, Barlow S, Thayumanavan S, Malagoli M, Brédas JL, Marder SR, Kippelen B. Effect of substitution on the hole mobility of bis(diarylamino)biphenyl derivatives doped in poly(styrene) Chemistry of Materials. 15: 994-999. DOI: 10.1021/Cm0207907 |
1 |
|
| 2003 |
Sancho-García JC, Brédas JL, Cornil J. Assessment of the reliability of the Perdew-Burke-Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules Chemical Physics Letters. 377: 63-68. DOI: 10.1016/S0009-2614(03)01086-8 |
1 |
|
| 2003 |
Vallée RAL, Vancso GJ, van Hulst NF, Calbert JP, Cornil J, Brédas JL. Molecular fluorescence lifetime fluctuations: On the possible role of conformational effects Chemical Physics Letters. 372: 282-287. DOI: 10.1016/S0009-2614(03)00379-8 |
1 |
|
| 2003 |
Sun H, Zhao Z, Spano FC, Beljonne D, Cornil J, Shuai Z, Brédas JL. Absorption and emission in quaterthienyl thin films Advanced Materials. 15: 818-822. DOI: 10.1002/Adma.200304770 |
1 |
|
| 2002 |
Coropceanu V, Malagoli M, André JM, Brédas JL. Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study. Journal of the American Chemical Society. 124: 10519-30. PMID 12197754 DOI: 10.1021/Ja026437J |
0.88 |
|
| 2002 |
Beljonne D, Pourtois G, Silva C, Hennebicq E, Herz LM, Friend RH, Scholes GD, Setayesh S, Mullen K, Bredas JL. Interchain vs. intrachain energy transfer in acceptor-capped conjugated polymers. Proceedings of the National Academy of Sciences of the United States of America. 99: 10982-7. PMID 12177444 DOI: 10.1073/Pnas.172390999 |
0.96 |
|
| 2002 |
Crispin X, Geskin V, Crispin A, Cornil J, Lazzaroni R, Salaneck WR, Brédas JL. Characterization of the interface dipole at organic/ metal interfaces. Journal of the American Chemical Society. 124: 8131-41. PMID 12095359 DOI: 10.1021/Ja025673R |
1 |
|
| 2002 |
Gruhn NE, da Silva Filho DA, Bill TG, Malagoli M, Coropceanu V, Kahn A, Brédas JL. The vibrational reorganization energy in pentacene: molecular influences on charge transport. Journal of the American Chemical Society. 124: 7918-9. PMID 12095333 DOI: 10.1021/Ja0175892 |
1 |
|
| 2002 |
Apperloo JJ, Groenendaal LB, Verheyen H, Jayakannan M, Janssen RA, Dkhissi A, Beljonne D, Lazzaroni R, Brédas JL. Optical and redox properties of a series of 3,4-ethylenedioxythiophene oligomers. Chemistry (Weinheim An Der Bergstrasse, Germany). 8: 2384-96. PMID 12012421 DOI: 10.1002/1521-3765(20020517)8:10<2384::Aid-Chem2384>3.0.Co;2-L |
0.96 |
|
| 2002 |
Brédas JL, Calbert JP, da Silva Filho DA, Cornil J. Organic semiconductors: a theoretical characterization of the basic parameters governing charge transport. Proceedings of the National Academy of Sciences of the United States of America. 99: 5804-9. PMID 11972059 DOI: 10.1073/Pnas.092143399 |
1 |
|
| 2002 |
Pourtois G, Beljonne D, Cornil J, Ratner MA, Brédas JL. Photoinduced electron-transfer processes along molecular wires based on phenylenevinylene oligomers: a quantum-chemical insight. Journal of the American Chemical Society. 124: 4436-47. PMID 11960473 DOI: 10.1021/Ja017150+ |
1 |
|
| 2002 |
Cornil J, Karzazi Y, Brédas JL. Negative differential resistance in phenylene ethynylene oligomers. Journal of the American Chemical Society. 124: 3516-7. PMID 11929235 |
1 |
|
| 2002 |
Pascal L, Vanden Eynde JJ, Van Haverbeke Y, Dubois P, Michel A, Rant U, Zojer E, Leising G, Van Dorn LO, Gruhn NE, Cornil J, Brédas JL. Synthesis and characterization of novel para- and meta-phenylenevinylene derivatives: Fine tuning of the electronic and optical properties of conjugated materials Journal of Physical Chemistry B. 106: 6442-6450. DOI: 10.1021/Jp025748D |
1 |
|
| 2002 |
Schenning APHJ, Tsipis AC, Meskers SCJ, Beljonne D, Meijer EW, Brédas JL. Electronic Structure and Optical Properties of Mixed Phenylene Vinylene/Phenylene Ethynylene Conjugated Oligomers Chemistry of Materials. 14: 1362-1368. DOI: 10.1021/Cm0109185 |
0.96 |
|
| 2001 |
Karzazi Y, Cornil J, Brédas JL. Negative differential resistance behavior in conjugated molecular wires incorporating spacers: a quantum-chemical description. Journal of the American Chemical Society. 123: 10076-84. PMID 11592887 |
1 |
|
| 2001 |
Cornil J, Calbert JP, Brédas JL. Electronic structure of the pentacene single crystal: relation to transport properties. Journal of the American Chemical Society. 123: 1250-1. PMID 11456688 DOI: 10.1021/Ja005700I |
1 |
|
| 2001 |
Cornil J, Gruhn NE, Dos Santos DA, Malagoli M, Lee PA, Barlow S, Thayumanavan S, Marder SR, Armstrong NR, Brédas JL. Joint experimental and theoretical characterization of the electronic structure of 4,4′-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and substituted derivatives Journal of Physical Chemistry A. 105: 5206-5211. DOI: 10.1021/Jp003142O |
1 |
|
| 2001 |
Comoretto D, Marabelli F, Tognini P, Stella A, Cornil J, Dos Santos DA, Bredas JL, Moses D, Dellepiane G. Optical properties of highly oriented poly(p-phenylene-vinylene) Synthetic Metals. 124: 53-58. DOI: 10.1016/S0379-6779(01)00421-0 |
1 |
|
| 2001 |
Pascal L, Vanden Eynde JJ, Van Haverbeke Y, Dubois P, Rant U, Zojer E, Leising G, Lazzaroni R, Cornil J, Brédas JL. Synthesis and characterization of novel oligo(phenylenevinylene) derivatives Synthetic Metals. 119: 183-184. DOI: 10.1016/S0379-6779(00)00630-5 |
1 |
|
| 2001 |
Comoretto D, Dellepiane G, Marabelli F, Tognini P, Stella A, Cornil J, Dos Santos DA, Brédas JL, Moses D. Experimental and theoretical studies of the anisotropical complex dielectric constant of highly stretch-oriented poly(p-phenylene-vinylene) Synthetic Metals. 116: 107-110. DOI: 10.1016/S0379-6779(00)00525-7 |
1 |
|
| 2001 |
Goldoni F, Antolini L, Pourtois G, Schenning A, Janssen R, Lazzaroni R, Brédas J, Meijer E. Effect of Ion Coordination on the Conformational and Electronic Structure of 3,4-Bis(alkylthio)thiophenes European Journal of Inorganic Chemistry. 2001: 821-828. DOI: 10.1002/1099-0682(200103)2001:3<821::Aid-Ejic821>3.0.Co;2-A |
0.68 |
|
| 2000 |
Martin RE, Gubler U, Cornil J, Balakina M, Boudon C, Bosshard C, Gisselbrecht JP, Diederich F, Gunter P, Gross M, Bredas JL. Monodisperse poly(triacetylene) oligomers extending from monomer to hexadecamer: joint experimental and theoretical investigation of physical properties Chemistry (Weinheim An Der Bergstrasse, Germany). 6: 3622-35. PMID 11072828 DOI: 10.1002/1521-3765(20001002)6:19<3622::Aid-Chem3622>3.0.Co;2-L |
1 |
|
| 2000 |
Shuai Z, Beljonne D, Silbey RJ, Bredas JL. Singlet and triplet exciton formation rates in conjugated polymer light-emitting diodes Physical Review Letters. 84: 131-4. PMID 11015852 |
1 |
|
| 2000 |
Zojer E, Knupfer M, Shuai Z, Brédas JL, Fink J, Leising G. The quasi-band-structure description of conjugated oligomers Journal of Physics Condensed Matter. 12: 1753-1768. DOI: 10.1088/0953-8984/12/8/317 |
1 |
|
| 2000 |
Beljonne D, Cornil J, Silbey R, Millié P, Brédas JL. Interchain interactions in conjugated materials: The exciton model versus the supermolecular approach Journal of Chemical Physics. 112: 4749-4758. DOI: 10.1063/1.481031 |
1 |
|
| 2000 |
Zojer E, Buchacher P, Wudl F, Cornil J, Calbert JP, Brédas JL, Leising G. Excited state localization in organic molecules consisting of conjugated and nonconjugated segments Journal of Chemical Physics. 113: 10002-10012. DOI: 10.1063/1.1323263 |
1 |
|
| 2000 |
Rumi M, Ehrlich JE, Heikal AA, Perry JW, Barlow S, Hu Z, McCord-Maughon D, Parker TC, Röckel H, Thayumanavan S, Marder SR, Beljonne D, Brédas JL. Structure - Property relationships for two-photon absorbing chromophores: Bis-donor diphenylpolyene and bis(styryl)benzene derivatives Journal of the American Chemical Society. 122: 9500-9510. DOI: 10.1021/Ja994497S |
1 |
|
| 2000 |
Koch N, Rajagopal A, Zojer E, Ghijsen J, Crispin X, Pourtois G, Brédas JL, Johnson RL, Pireaux JJ, Leising G. Influence of the counterion on the electronic structure in doped phenylene-based materials Surface Science. 454: 1000-1004. DOI: 10.1016/S0039-6028(00)00102-3 |
1 |
|
| 1999 |
Gubler U, Bosshard C, Günter P, Balakina MY, Cornil J, Brédas JL, Martin RE, Diederich F. Scaling law for second-order hyperpolarizability in poly(triacetylene) molecular wires. Optics Letters. 24: 1599-601. PMID 18079876 DOI: 10.1364/Ol.24.001599 |
1 |
|
| 1999 |
Zojer E, Cornil J, Leising G, Brédas JL. Theoretical investigation of phenylene-based materials in their pristine and doped state Optical Materials. 12: 307-310. DOI: 10.1016/S0925-3467(99)00039-7 |
1 |
|
| 1999 |
Beljonne D, Langeveld-Voss B, Shuai Z, Janssen R, Meskers S, Meijer E, Brédas J. Exciton coupling in oligothiophenes: A combined experimental/theoretical study Synthetic Metals. 102: 912-913. DOI: 10.1016/S0379-6779(98)00953-9 |
0.96 |
|
| 1998 |
Albota M, Beljonne D, Brédas JL, Ehrlich JE, Fu JY, Heikal AA, Hess SE, Kogej T, Levin MD, Marder SR, McCord-Maughon D, Perry JW, Röckel H, Rumi M, Subramaniam G, et al. Design of organic molecules with large two-photon absorption cross sections. Science (New York, N.Y.). 281: 1653-6. PMID 9733507 DOI: 10.1126/Science.281.5383.1653 |
1 |
|
| 1998 |
Koch ATH, Beljonne D, Harrison NT, Brédas JL, Haylett N, Daik R, Feast WJ, Friend RH. The effects of phenyl-di-substitution of PPV on its photophysical and photostability properties Optical Materials. 9: 145-149. DOI: 10.1016/S0925-3467(97)00127-4 |
1 |
|
| 1998 |
Langeveld-Voss BMW, Beljonne D, Shuai Z, Janssen RAJ, Meskers SCJ, Meijer EW, Brédas J. Investigation of Exciton Coupling in Oligothiophenes by Circular Dichroism Spectroscopy Advanced Materials. 10: 1343-1348. DOI: 10.1002/(Sici)1521-4095(199811)10:16<1343::Aid-Adma1343>3.0.Co;2-Z |
0.96 |
|
| 1997 |
Szablewski M, Thomas PR, Thornton A, Bloor D, Cross GH, Cole JM, Howard JAK, Malagoli M, Meyers F, Brédas JL, Wenseleers W, Goovaerts E. Highly dipolar, optically nonlinear adducts of tetracyano-p-quinodimethane: Synthesis, physical characterization, and theoretical aspects Journal of the American Chemical Society. 119: 3144-3154. DOI: 10.1021/Ja963923W |
1 |
|
| 1996 |
Jérôme C, Maertens C, Mertens M, Jérôme R, Quattrocchi C, Lazzaroni R, Brédas JL. Electrochemical synthesis and characterization of the electronic structure of new conjugated polymers from dithienylene vinylene derivatives Synthetic Metals. 83: 103-109. DOI: 10.1016/S0379-6779(97)80062-8 |
1 |
|
| 1995 |
Quattrocchi C, Lazzaroni R, Kiebooms R, Vanderzande D, Gelan J, Brédas JL. Theoretical investigation of nitrogen-containing polyisothianaphthene derivatives Synthetic Metals. 69: 691-692. DOI: 10.1016/0379-6779(94)02617-8 |
1 |
|
| 1994 |
Beljonne D, Brédas JL. Theoretical study of pyrrole oligomers: Electronic excitations, relaxation energies, and nonlinear optical properties. Physical Review. B, Condensed Matter. 50: 2841-2849. PMID 9976526 |
0.96 |
|
| 1993 |
Lögdlund M, Dannetun P, Stafström S, Salaneck WR, Ramsey MG, Spangler CW, Fredriksson C, Brédas JL. Soliton pair charge storage in doped polyene molecules: Evidence from photoelectron spectroscopy studies. Physical Review Letters. 70: 970-973. PMID 10054251 DOI: 10.1103/Physrevlett.70.970 |
1 |
|
| 1993 |
Cornil J, Ehrenfreund E, Moses D, Heeger A, Bredas J. Soliton Charge Storage in Doped β-Carotene: Consistency of Optical Absorption and ESR Measurements with Calculations of the Molecular and Electronic Structure Materials Science Forum. 122: 41-50. DOI: 10.4028/Www.Scientific.Net/Msf.122.41 |
1 |
|
| 1993 |
Ehrenfreund E, Moses D, Lee K, Heeger A, Cornil J, Brédas J. Solitons in doped β-carotene films: optical absorption and Esr studies Synthetic Metals. 57: 4707-4713. DOI: 10.1016/0379-6779(93)90806-8 |
1 |
|
| 1993 |
Lhost O, Bredas JL, Graham SC, Friend RH, Bradley DDC. Theoretical study of the electronic structure of poly(2,5-dimethoxyparaphenylenevinylene) and its oligomers Synthetic Metals. 57: 4290-4295. DOI: 10.1016/0379-6779(93)90739-J |
1 |
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| 1992 |
Ehrenfreund E, Moses D, Heeger A, Cornil J, Brédas J. Doped β-carotene films: spinless charge storage stabilized by structural relaxation Chemical Physics Letters. 196: 84-90. DOI: 10.1016/0009-2614(92)85933-2 |
1 |
|
| 1991 |
Lögdlund M, Salaneck WR, Stafström S, Bradley DDC, Friend RH, Ziemelis KE, Froyer G, Swanson DB, MacDiarmid AG, Arbuckle GA, Lazzaroni R, Meyers F, Bredas JL. The evolution of the electronic structure of polyacetylene, poly(p-phenylene), and the copolymer poly(p-phenylenevinylene) as studied by photoelectron spectroscopy Synthetic Metals. 41: 1315-1318. DOI: 10.1016/0379-6779(91)91614-G |
1 |
|
| 1990 |
Kowalczyk SP, Stafström S, Brédas JL, Salaneck WR, Jordan-Sweet JL. Electronic structure of polyimide and related monomers: Theory and experiment. Physical Review. B, Condensed Matter. 41: 1645-1656. PMID 9993881 DOI: 10.1103/Physrevb.41.1645 |
1 |
|
| 1989 |
Brédas J, Heeger A. The role of solitons in the first Bu excited state of polyene chains: From short polyenes to polyacetylene Chemical Physics Letters. 154: 56-61. DOI: 10.1016/0009-2614(89)87437-8 |
0.44 |
|
| 1988 |
Stafström S, Brédas JL. Evolution of the electronic structure of polyacetylene and polythiophene as a function of doping level and lattice conformation. Physical Review. B, Condensed Matter. 38: 4180-4191. PMID 9946792 DOI: 10.1103/Physrevb.38.4180 |
1 |
|
| 1987 |
Stafström S, Brédas JL, Epstein AJ, Woo HS, Tanner DB, Huang WS, MacDiarmid AG. Polaron lattice in highly conducting polyaniline: Theoretical and optical studies. Physical Review Letters. 59: 1464-1467. PMID 10035241 DOI: 10.1103/PhysRevLett.59.1464 |
1 |
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| 1987 |
Derouane EG, Gabelica Z, Brédas JL, André JM, Lambin P, Lucas AA, Vigneron JP. Relationship between oxygen stoichiometry and crystal structure in YBa2Cu3O6.5+x precursors to high-Tc superconducting materials Solid State Communications. 64: 1061-1068. DOI: 10.1016/0038-1098(87)91031-3 |
1 |
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| 1987 |
Ortí E, Lambin P, Brédas JL, Vigneron JP, Derouane EG, Lucas AA, André JM. Band structure of YBa2Cu3Ox in relation with the oxygen vacancy distribution Solid State Communications. 64: 313-316. DOI: 10.1016/0038-1098(87)90971-9 |
1 |
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| 1987 |
Brédas J, Wudl F, Heeger A. Polarons and bipolarons in doped polythiophene: A theoretical investigation Solid State Communications. 63: 577-580. DOI: 10.1016/0038-1098(87)90856-8 |
0.64 |
|
| 1986 |
Brédas JL, Heeger AJ, Wudl F. Towards organic polymers with very small intrinsic band gaps. I. Electronic structure of polyisothianaphthene and derivatives The Journal of Chemical Physics. 85: 4673-4678. DOI: 10.1063/1.451741 |
0.64 |
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| 1985 |
Bredas J, Themans B, Andre J, Heeger A, Wudl F. Geometric and electronic structures of isothianaphthene and thieno[3,4-C]thiophene: A theoretical investigation Synthetic Metals. 11: 343-352. DOI: 10.1016/0379-6779(85)90066-9 |
0.64 |
|
| 1984 |
Brédas JL, Thémans B, Fripiat JG, André JM, Chance RR. Highly conducting polyparaphenylene, polypyrrole, and polythiophene chains: An ab initio study of the geometry and electronic-structure modifications upon doping Physical Review B. 29: 6761-6773. DOI: 10.1103/PhysRevB.29.6761 |
1 |
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| 1983 |
Boudreaux DS, Chance RR, Brédas JL, Silbey R. Solitons and polarons in polyacetylene: Self-consistent-field calculations of the effect of neutral and charged defects on molecular geometry Physical Review B. 28: 6927-6936. DOI: 10.1103/Physrevb.28.6927 |
1 |
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| 1983 |
Chance RR, Boudreaux DS, Brédas JL, Silbey R. Neutral and charged soliton defects in polyacetylene Physical Review B. 27: 1440-1442. DOI: 10.1103/Physrevb.27.1440 |
1 |
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| 1983 |
Brédas JL, Dufey M, Fripiat JG, Andre JM. Ab initio SCF-LCAO-MO study of conformational stability and internal rotation in n-butane, ethyl methyl ether and ethyl methyl sulphide Molecular Physics. 49: 1451-1460. DOI: 10.1080/00268978300102061 |
1 |
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| 1981 |
Brédas JL, Chance RR, Baughman RH, Silbey R. Nonempirical studies of the electronic properties of highly conducting polymers International Journal of Quantum Chemistry. 20: 231-241. DOI: 10.1002/Qua.560200826 |
1 |
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