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Jean-Luc Bredas
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Journal Articles

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

Eunkyung Cho, Lei Liu, Veaceslav Coropceanu, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 144708 (2020)
https://doi.org/10.1063/5.0028227
Published: October 2020
View article titled, Impact of secondary donor units on the excited-state properties and thermally activated delayed fluorescence (TADF) efficiency of pentacarbazole-benzonitrile emitters
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Includes: Supplementary data
Journal Articles

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

Sai Manoj Gali, Gabriele D’Avino, Philippe Aurel, Guangchao Han, Yuanping Yi, Theodoros A. Papadopoulos, Veaceslav Coropceanu, Jean-Luc Brédas, Georges Hadziioannou, Claudio Zannoni, Luca Muccioli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 134904 (2017)
https://doi.org/10.1063/1.4996969
Published: October 2017
View article titled, Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
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Includes: Supplementary data
Journal Articles

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

Christopher Sutton, Naga Rajesh Tummala, Travis Kemper, Saadullah G. Aziz, John Sears, Veaceslav Coropceanu, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 224705 (2017)
https://doi.org/10.1063/1.4984783
Published: June 2017
View article titled, Understanding the effects of electronic polarization and delocalization on charge-transport levels in oligoacene systems
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Includes: Supplementary data
Journal Articles

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

Christopher Sutton, Thomas Körzdörfer, Matthew T. Gray, Max Brunsfeld, Robert M. Parrish, C. David Sherrill, John S. Sears, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 054310 (2014)
https://doi.org/10.1063/1.4863218
Published: February 2014
View article titled, Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error
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Includes: Supplementary data
Journal Articles

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

Yuan Li, Veaceslav Coropceanu, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 204713 (2013)
https://doi.org/10.1063/1.4807886
Published: May 2013
View article titled, Nonlocal electron-phonon coupling in organic semiconductor crystals: The role of acoustic lattice vibrations
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Journal Articles

Molecular understanding of organic solar cells: The challenges

Jean-Luc Bredas
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1519, 55–58 (2013)
https://doi.org/10.1063/1.4794709
Published: March 2013
View article titled, Molecular understanding of organic solar cells: The challenges
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Journal Articles

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

Yuanping Yi, Veaceslav Coropceanu, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 164303 (2012)
https://doi.org/10.1063/1.4759040
Published: October 2012
View article titled, Nonlocal electron-phonon coupling in the pentacene crystal: Beyond the Γ-point approximation
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Includes: Supplementary data
Journal Articles

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

Thomas Körzdörfer, Robert M. Parrish, John S. Sears, C. David Sherrill, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 124305 (2012)
https://doi.org/10.1063/1.4752431
Published: September 2012
View article titled, On the relationship between bond-length alternation and many-electron self-interaction error
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Journal Articles

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

Thomas Körzdörfer, John S. Sears, Christopher Sutton, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 204107 (2011)
https://doi.org/10.1063/1.3663856
Published: November 2011
View article titled, Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
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Journal Articles

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

John S. Sears, Thomas Koerzdoerfer, Cai-Rong Zhang, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 151103 (2011)
https://doi.org/10.1063/1.3656734
Published: October 2011
View article titled, Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
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Includes: Supplementary data
Journal Articles

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

Hua Geng, Yingli Niu, Qian Peng, Zhigang Shuai, Veaceslav Coropceanu, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 104703 (2011)
https://doi.org/10.1063/1.3632105
Published: September 2011
View article titled, Theoretical study of substitution effects on molecular reorganization energy in organic semiconductors
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Includes: Supplementary data
Journal Articles

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

Lingyi Meng, Dong Wang, Qikai Li, Yuanping Yi, Jean-Luc Brédas, Zhigang Shuai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 124102 (2011)
https://doi.org/10.1063/1.3569130
Published: March 2011
View article titled, An improved dynamic Monte Carlo model coupled with Poisson equation to simulate the performance of organic photovoltaic devices
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Journal Articles

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

Yinghua Wu, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 129, 214305 (2008)
https://doi.org/10.1063/1.3027514
Published: December 2008
View article titled, Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman–Kluk semiclassical initial value representation method
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Journal Articles

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

Tai-Sang Ahn, Astrid M. Müller, Rabih O. Al-Kaysi, Frank C. Spano, Joseph E. Norton, David Beljonne, Jean-Luc Brédas, Christopher J. Bardeen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 054505 (2008)
https://doi.org/10.1063/1.2822310
Published: February 2008
View article titled, Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films
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Journal Articles

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

Joseph E. Norton, Jean-Luc Brédas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 034701 (2008)
https://doi.org/10.1063/1.2806803
Published: January 2008
View article titled, Theoretical characterization of titanyl phthalocyanine as a p -type organic semiconductor: Short intermolecular π ‐ π interactions yield large electronic couplings and hole transport bandwidths
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Journal Articles

Electronic and vibrational properties of nickel sulfides from first principles

Jeng-Han Wang, Zhe Cheng, Jean-Luc Brédas, Meilin Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 214705 (2007)
https://doi.org/10.1063/1.2801985
Published: December 2007
View article titled, Electronic and vibrational properties of nickel sulfides from first principles
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Journal Articles

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

Hong Li, Jean-Luc Brédas, Christian Lennartz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 164704 (2007)
https://doi.org/10.1063/1.2727480
Published: April 2007
View article titled, First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors
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Journal Articles

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

Emmanuelle Hennebicq, Caroline Deleener, Jean-Luc Brédas, Gregory D. Scholes, David Beljonne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 054901 (2006)
https://doi.org/10.1063/1.2221310
Published: August 2006
View article titled, Chromophores in phenylenevinylene-based conjugated polymers: Role of conformational kinks and chemical defects
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Journal Articles

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

Lingyun Zhu, Yuanping Yi, Zhigang Shuai, Jean-Luc Brédas, David Beljonne, Egbert Zojer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 044101 (2006)
https://doi.org/10.1063/1.2216699
Published: July 2006
View article titled, Structure-property relationships for three-photon absorption in stilbene-based dipolar and quadrupolar chromophores
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Journal Articles

Shallow trap states in pentacene thin films from molecular sliding

Joo H. Kang, Demetrio da Silva Filho, Jean-Luc Bredas, X.-Y. Zhu
Journal: Applied Physics Letters
Appl. Phys. Lett. 86, 152115 (2005)
https://doi.org/10.1063/1.1900944
Published: April 2005
View article titled, Shallow trap states in pentacene thin films from molecular sliding
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