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1

Ground-State Electronic Structure in Charge-Transfer Complexes Based on Carbazole and Diarylamine Donors

Winget, Paul, Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

2

Electronic Evolution of Poly(3,4-ethylenedioxythiophene) (PEDOT): From the Isolated Chain to the Pristine and Heavily Doped Crystals

Kim, Eung-Gun, Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.55 MB

english, 2008

3

Doping Molecular Wires

Heimel, Georg, Zojer, Egbert, Romaner, Lorenz, Brédas, Jean-Luc, Stellacci, Francesco

Journal:

Year:

2009

Language:

english

File:

PDF, 3.04 MB

english, 2009

4

Solution-Processed Molecular Bis(Naphthalene Diimide) Derivatives with High Electron Mobility

Polander, Lauren E., Tiwari, Shree P., Pandey, Laxman, Seifried, Brian M., Zhang, Qing, Barlow, Stephen, Risko, Chad, Brédas, Jean-Luc, Kippelen, Bernard, Marder, Seth R.

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 702 KB

english, 2011

5

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

Körzdörfer, Thomas, Sears, John S., Sutton, Christopher, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 461 KB

english, 2011

6

Intramolecular Electron-Transfer Rates in Mixed-Valence Triarylamines: Measurement by Variable-Temperature ESR Spectroscopy and Comparison with Optical Data

Lancaster, Kelly, Odom, Susan A., Jones, Simon C., Thayumanavan, S., Marder, Seth R., Brédas, Jean-Luc, Coropceanu, Veaceslav, Barlow, Stephen

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 202 KB

english, 2009

7

Tuning the Optoelectronic Properties of Vinylene-Linked Donor−Acceptor Copolymers for Organic Photovoltaics

Ko, Sangwon, Mondal, Rajib, Risko, Chad, Lee, Jung Kyu, Hong, Sanghyun, McGehee, Michael D., Brédas, Jean-Luc, Bao, Zhenan

Journal:

Year:

2010

Language:

english

File:

PDF, 3.43 MB

english, 2010

8

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

Zhu, Lingyun, Kim, Eung-Gun, Yi, Yuanping, Ahmed, Eilaf, Jenekhe, Samson A., Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 2.68 MB

english, 2010

9

Steric Control of the Donor/Acceptor Interface: Implications in Organic Photovoltaic Charge Generation

Holcombe, Thomas W., Norton, Joseph E., Rivnay, Jonathan, Woo, Claire H., Goris, Ludwig, Piliego, Claudia, Griffini, Gianmarco, Sellinger, Alan, Brédas, Jean-Luc, Salleo, Alberto, Fréchet, Jean M. J

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 3.47 MB

english, 2011

10

Synthesis of Acenaphthyl and Phenanthrene Based Fused-Aromatic Thienopyrazine Co-Polymers for Photovoltaic and Thin Film Transistor Applications

Mondal, Rajib, Miyaki, Nobuyuki, Becerril, Hector A., Norton, Joseph E., Parmer, Jack, Mayer, Alex C., Tang, Ming L., Brédas, Jean-Luc, McGehee, Michael D., Bao, Zhenan

Journal:

Chemistry of Materials

Year:

2009

Language:

english

File:

PDF, 3.25 MB

english, 2009

11

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

Körzdörfer, Thomas, Parrish, Robert M., Sears, John S., Sherrill, C. David, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 843 KB

english, 2012

12

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

Geng, Hua, Niu, Yingli, Peng, Qian, Shuai, Zhigang, Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

13

Fullerene–Carbene Lewis Acid–Base Adducts

Li, Huaping, Risko, Chad, Seo, Jung Hwa, Campbell, Casey, Wu, Guang, Brédas, Jean-Luc, Bazan, Guillermo C.

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 811 KB

english, 2011

14

On the Interface Dipole at the Pentacene−Fullerene Heterojunction: A Theoretical Study

Linares, Mathieu, Beljonne, David, Cornil, Jérôme, Lancaster, Kelly, Brédas, Jean-Luc, Verlaak, Stijn, Mityashin, Alexander, Heremans, Paul, Fuchs, Andreas, Lennartz, Christian, Idé, Julien, Mére

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.25 MB

english, 2010

15

Triplet Excimer Formation in Platinum-Based Phosphors: A Theoretical Study of the Roles of Pt−Pt Bimetallic Interactions and Interligand π−π Interactions

Kim, Dongwook, Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 3.94 MB

english, 2009

16

Mono- and Dicarbonyl-Bridged Tricyclic Heterocyclic Acceptors: Synthesis and Electronic Properties

Getmanenko, Yulia A., Risko, Chad, Tongwa, Paul, Kim, Eung-Gun, Li, Hong, Sandhu, Bhupinder, Timofeeva, Tatiana, Brédas, Jean-Luc, Marder, Seth R.

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 3.31 MB

english, 2011

17

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

Coropceanu, Veaceslav, Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M., Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 1.83 MB

english, 2009

18

Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene

Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M., Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 2.43 MB

english, 2010

19

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

Beljonne, David, Cornil, Jérôme, Muccioli, Luca, Zannoni, Claudio, Brédas, Jean-Luc, Castet, Frédéric

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 5.67 MB

english, 2011

20

Electronic Structure and Charge-Transport Parameters of Functionalized Tetracene Crystals: Impact of Partial Fluorination and Alkyl or Alkoxy Derivatization

Salman, Seyhan, Delgado, M. Carmen Ruiz, Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

Chemistry of Materials

Year:

2009

Language:

english

File:

PDF, 2.22 MB

english, 2009

21

Norbornene-Based Copolymers Containing Platinum Complexes and Bis(carbazolyl)benzene Groups in Their Side-Chains

Feng, Ke, Zuniga, Carlos, Zhang, Ya-Dong, Kim, Dongwook, Barlow, Stephen, Marder, Seth R., Brédas, Jean Luc, Weck, Marcus

Journal:

Year:

2009

Language:

english

File:

PDF, 1.12 MB

english, 2009

22

Polarization Energies in Oligoacene Semiconductor Crystals

Norton, Joseph E., Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.10 MB

english, 2008

23

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

Meng, Lingyi, Wang, Dong, Li, Qikai, Yi, Yuanping, Brédas, Jean-Luc, Shuai, Zhigang

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 656 KB

english, 2011

24

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

Sini, Gjergji, Sears, John S., Brédas, Jean-Luc

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

25

Polymers with Carbazole-Oxadiazole Side Chains as Ambipolar Hosts for Phosphorescent Light-Emitting Diodes

Zhang, Yadong, Zuniga, Carlos, Kim, Sung-Jin, Cai, Dengke, Barlow, Stephen, Salman, Seyhan, Coropceanu, Veaceslav, Brédas, Jean-Luc, Kippelen, Bernard, Marder, Seth

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 2.66 MB

english, 2011

26

Electronic and Optical Properties of 4 H -Cyclopenta[2,1- b :3,4- b′ ]bithiophene Derivatives and Their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and Experimental Comparison †

Barlow, Stephen, Odom, Susan A., Lancaster, Kelly, Getmanenko, Yulia A., Mason, Richard, Coropceanu, Veaceslav, Brédas, Jean-Luc, Marder, Seth R.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 650 KB

english, 2010

27

Phosphine Oxide Derivatives as Hosts for Blue Phosphors: A Joint Theoretical and Experimental Study of Their Electronic Structure

Kim, Dongwook, Salman, Seyhan, Coropceanu, Veaceslav, Salomon, Eric, Padmaperuma, Asanga B., Sapochak, Linda S., Kahn, Antoine, Brédas, Jean-Luc

Journal:

Chemistry of Materials

Year:

2010

Language:

english

File:

PDF, 1.94 MB

english, 2010

28

Transition from Tunneling to Hopping Transport in Long, Conjugated Oligo-imine Wires Connected to Metals

Choi, Seong Ho, Risko, Chad, Delgado, M. Carmen Ruiz, Kim, BongSoo, Brédas, Jean-Luc, Frisbie, C. Daniel

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 563 KB

english, 2010

29

Electronic and vibrational properties of nickel sulfides from first principles

Wang, Jeng-Han, Cheng, Zhe, Brédas, Jean-Luc, Liu, Meilin

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 1023 KB

english, 2007

30

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

Sears, John S., Koerzdoerfer, Thomas, Zhang, Cai-Rong, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 728 KB

english, 2011

31

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

Yi, Yuanping, Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.54 MB

english, 2012

32

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

Li, Hong, Brédas, Jean-Luc, Lennartz, Christian

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 538 KB

english, 2007

33

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

Wu, Yinghua, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 592 KB

english, 2008

34

Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry

Yi, Yuanping, Coropceanu, Veaceslav, Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1006 KB

english, 2009

35

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

Ahn, Tai-Sang, Müller, Astrid M., Al-Kaysi, Rabih O., Spano, Frank C., Norton, Joseph E., Beljonne, David, Brédas, Jean-Luc, Bardeen, Christopher J.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 856 KB

english, 2008

36

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

Ohira, Shino, Hales, Joel M., Thorley, Karl J., Anderson, Harry L., Perry, Joseph W., Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 654 KB

english, 2009

37

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

Paramonov, Pavel B., Paniagua, Sergio A., Hotchkiss, Peter J., Jones, Simon C., Armstrong, Neal R., Marder, Seth R., Brédas, Jean-Luc

Journal:

Chemistry of Materials

Year:

2008

Language:

english

File:

PDF, 610 KB

english, 2008

38

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

Pingel, Patrick, Zhu, Lingyun, Park, Kue Surk, Vogel, Jörn-Oliver, Janietz, Silvia, Kim, Eung-Gun, Rabe, Jürgen P., Brédas, Jean-Luc, Koch, Norbert

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.71 MB

english, 2010

39

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

Kinnibrugh, Tiffany L., Salman, Seyhan, Getmanenko, Yulia A., Coropceanu, Veaceslav, Porter, William W., Timofeeva, Tatiana V., Matzger, Adam J., Brédas, Jean-Luc, Marder, Seth R., Barlow, Stephen

Journal:

Organometallics

Year:

2009

Language:

english

File:

PDF, 350 KB

english, 2009

40

Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals †

Martinelli, Nicolas G., Idé, Julien, Sánchez-Carrera, Roel S., Coropceanu, Veaceslav, Brédas, Jean-Luc, Ducasse, Laurent, Castet, Frédéric, Cornil, Jérôme, Beljonne, David

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 1.33 MB

english, 2010

41

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

Qi, Yabing, Sajoto, Tissa, Kröger, Michael, Kandabarow, Alexander M., Park, Wonjun, Barlow, Stephen, Kim, Eung-Gun, Wielunski, Leszek, Feldman, L. C., Bartynski, Robert A., Brédas, Jean-Luc, Marder,

Journal:

Chemistry of Materials

Year:

2010

Language:

english

File:

PDF, 2.17 MB

english, 2010

42

Charge-Transport Properties of the 1,4-Diiodobenzene Crystal: A Quantum-Mechanical Study

Sánchez-Carrera, Roel S., Coropceanu, Veaceslav, Kim, Eung-Gun, Brédas, Jean-Luc

Journal:

Chemistry of Materials

Year:

2008

Language:

english

File:

PDF, 937 KB

english, 2008

43

Electronic Properties of the 2,6-Diiododithieno[3,2- b :2′,3′- d ]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study

Sánchez-Carrera, Roel S., Odom, Susan A., Kinnibrugh, Tiffany L., Sajoto, Tissa, Kim, Eung-Gun, Timofeeva, Tatiana V., Barlow, Stephen, Coropceanu, Veaceslav, Marder, Seth R., Brédas, Jean-Luc

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 1.72 MB

english, 2010

44

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

Marshall, Michael S., Sears, John S., Burns, Lori A., Brédas, Jean-Luc, Sherrill, C. David

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 406 KB

english, 2010

45

Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit

Sears, John S., Chance, Ronald R., Brédas, Jean-Luc

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 1.52 MB

english, 2010

46

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

Heimel, Georg, Daghofer, Maria, Gierschner, Johannes, List, Emil J. W., Grimsdale, Andrew C., Müllen, Klaus, Beljonne, David, Brédas, Jean-Luc, Zojer, Egbert

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 431 KB

english, 2005

47

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

Heimel, Georg, Somitsch, Dieter, Knoll, Peter, Brédas, Jean-Luc, Zojer, Egbert

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 514 KB

english, 2005

48

Poling behavior of optical absorption spectra in carbazoles with one- and two-dimensional charge-transfer character

Isoshima, Takashi, Wada, Tatsuo, Zhang, Ya-Dong, Brouyère, Eddy, Brédas, Jean-Luc, Sasabe, Hiroyuki

Journal:

The Journal of Chemical Physics

Year:

1996

Language:

english

File:

PDF, 426 KB

english, 1996

49

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

Hendrickx, Eric, Van Steenwinckel, David, Persoons, André, Samyn, Celest, Beljonne, David, Brédas, Jean-Luc

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 400 KB

english, 2000

50

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

Zojer, Egbert, Pogantsch, Alexander, Hennebicq, Emmanuelle, Beljonne, David, Brédas, Jean-Luc, Scandiucci de Freitas, Patricia, Scherf, Ullrich, List, Emil J. W.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 931 KB

english, 2002

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