Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin

doi:10.3390/ma3053430

Title: Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

Journal Article · 30 April 2010 · Materials

DOI: https://doi.org/10.3390/ma3053430 · OSTI ID:1628421

Tao, Jianmin ^[1]; Tretiak, Sergei ^[2]; Zhu, Jian-Xin ^[3]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Div.; DOE/OSTI
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Div.; Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Div.

With technological advances, light-emitting conjugated oligomers and polymers have become competitive candidates in the commercial market of light-emitting diodes for display and other technologies, due to the ultralow cost, light weight, and flexibility. Prediction of excitation energies of these systems plays a crucial role in the understanding of their optical properties and device design. In this review article, we discuss the calculation of excitation energies with time-dependent density functional theory, which is one of the most successful methods in the investigation of the dynamical response of molecular systems to external perturbation, owing to its high computational efficiency.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1628421

Journal Information:: Materials, Journal Name: Materials Journal Issue: 5 Vol. 3; ISSN MATEG9; ISSN 1996-1944

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (212)

New Developments in the Field of Luminescent Materials for Lighting and Displays Jüstel, Thomas; Nikol, Hans; Ronda, Cees Angewandte Chemie International Edition, Vol. 37, Issue 22, p. 3084-3103 https://doi.org/10.1002/(sici)1521-3773(19981204)37:22<3084::aid-anie3084>3.0.co;2-w	journal	December 1998
Blue-Light-Emitting Oligoquinolines: Synthesis, Properties, and High-Efficiency Blue-Light-Emitting Diodes Tonzola, C. J.; Kulkarni, A. P.; Gifford, A. P. Advanced Functional Materials, Vol. 17, Issue 6 https://doi.org/10.1002/adfm.200600542	journal	April 2007
The exciton binding energy in luminescent conjugated polymers Brédas, Jean-Luc; Cornil, Jérôme; Heeger, Alan J. Advanced Materials, Vol. 8, Issue 5 https://doi.org/10.1002/adma.19960080517	journal	May 1996
Multilayer Polymer Light-Emitting Diodes: White-Light Emission with High Efficiency Gong, X.; Wang, S.; Moses, D. Advanced Materials, Vol. 17, Issue 17 https://doi.org/10.1002/adma.200500727	journal	September 2005
Imaging the Interfaces of Conjugated Polymer Optoelectronic Devices Steuerman, D. W.; Garcia, A.; Dante, M. Advanced Materials, Vol. 20, Issue 3 https://doi.org/10.1002/adma.200700887	journal	February 2008
Excitons in Conjugated Oligomer Aggregates, Films, and Crystals Spano, Frank C. ChemInform, Vol. 37, Issue 51 https://doi.org/10.1002/chin.200651265	journal	December 2006
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Bauernschmitt, Rüdiger; Ahlrichs, Reinhart Chemical Physics Letters, Vol. 256, Issue 4-5 https://doi.org/10.1016/0009-2614(96)00440-x	journal	July 1996
The exchange-correlation energy of a metallic surface Langreth, D. C.; Perdew, J. P. Solid State Communications, Vol. 17, Issue 11 https://doi.org/10.1016/0038-1098(75)90618-3	journal	December 1975
Higher excited-state triplet-singlet intersystem crossing of some organic dyes Reindl, S.; Penzkofer, A. Chemical Physics, Vol. 211, Issue 1-3 https://doi.org/10.1016/0301-0104(96)00191-7	journal	November 1996
When does static correlation scale to the high-density limit as exchange does? Perdew, John P.; Tao, Jianmin Journal of Molecular Structure: THEOCHEM, Vol. 943, Issue 1-3 https://doi.org/10.1016/j.theochem.2009.09.006	journal	March 2010
Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena Brédas, Jean-Luc; Cornil, Jérôme; Beljonne, David Accounts of Chemical Research, Vol. 32, Issue 3 https://doi.org/10.1021/ar9800338	journal	March 1999
Electron Transport Materials for Organic Light-Emitting Diodes Kulkarni, Abhishek P.; Tonzola, Christopher J.; Babel, Amit Chemistry of Materials, Vol. 16, Issue 23 https://doi.org/10.1021/cm049473l	journal	November 2004
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Tretiak, Sergei; Mukamel, Shaul Chemical Reviews, Vol. 102, Issue 9 https://doi.org/10.1021/cr0101252	journal	September 2002
Micro- and Nanopatterning Techniques for Organic Electronic and Optoelectronic Systems Menard, Etienne; Meitl, Matthew A.; Sun, Yugang Chemical Reviews, Vol. 107, Issue 4, p. 1117-1160 https://doi.org/10.1021/cr050139y	journal	April 2007
Mechanically-Induced Chemical Changes in Polymeric Materials Caruso, Mary M.; Davis, Douglas A.; Shen, Qilong Chemical Reviews, Vol. 109, Issue 11 https://doi.org/10.1021/cr9001353	journal	November 2009
Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory Tao, Jianmin; Tretiak, Sergei Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800523j	journal	March 2009
Excited states of carbonyl compounds. 1. Formaldehyde and acetaldehyde Hadad, Christopher M.; Foresman, James B.; Wiberg, Kenneth B. The Journal of Physical Chemistry, Vol. 97, Issue 17 https://doi.org/10.1021/j100119a010	journal	April 1993
Toward a systematic molecular orbital theory for excited states Foresman, James B.; Head-Gordon, Martin; Pople, John A. The Journal of Physical Chemistry, Vol. 96, Issue 1 https://doi.org/10.1021/j100180a030	journal	January 1992
Solvatochromism of Distyrylbenzene Pairs Bound Together by [2.2]Paracyclophane: Evidence for a Polarizable “Through-Space” Delocalized State Hong, Janice W.; Woo, Han Young; Liu, Bin Journal of the American Chemical Society, Vol. 127, Issue 20 https://doi.org/10.1021/ja044326+	journal	April 2005
Synthesis, Characterization, and Electronic Structures of a Series of Two-Dimensional Trimetallic Cluster Complexes, Ru ₃ (CO) ₉ (μ-SnPh ₂ ) ₃ [Pt(PBu ^t ₃ )] _x , x = 0−3 Adams, Richard D.; Captain, Burjor; Hall, Michael B. Journal of the American Chemical Society, Vol. 129, Issue 40 https://doi.org/10.1021/ja074527o	journal	October 2007
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 of the American Chemical Society, Vol. 131, Issue 43 https://doi.org/10.1021/ja905975w	journal	November 2009
Electrogenerated Chemiluminescence of Soliton Waves in Conjugated Polymers Chang, Ya-Lan; Palacios, Rodrigo E.; Chen, Jiun-Tai Journal of the American Chemical Society, Vol. 131, Issue 40 https://doi.org/10.1021/ja9066018	journal	October 2009
Structural and Electronic Characterization of Chemical and Conformational Defects in Conjugated Polymers Wong, Kim F.; Skaf, Munir S.; Yang, Chao-Yie The Journal of Physical Chemistry B, Vol. 105, Issue 26 https://doi.org/10.1021/jp010392b	journal	July 2001
Intramolecular Charge Transport along Isolated Chains of Conjugated Polymers: Effect of Torsional Disorder and Polymerization Defects Grozema, Ferdinand C.; van Duijnen, Piet Th.; Berlin, Yuri A. The Journal of Physical Chemistry B, Vol. 106, Issue 32 https://doi.org/10.1021/jp021114v	journal	August 2002
Size-Dependent Spectroscopic Properties of Conjugated Polymer Nanoparticles Grey, John K.; Kim, Doo Young; Norris, Brent C. The Journal of Physical Chemistry B, Vol. 110, Issue 51 https://doi.org/10.1021/jp065990a	journal	December 2006
High-Efficiency Electroluminescence from New Blue-Emitting Oligoquinolines Bearing Pyrenyl or Triphenyl Endgroups Hancock, Jessica M.; Gifford, Angela P.; Tonzola, Christopher J. The Journal of Physical Chemistry C, Vol. 111, Issue 18 https://doi.org/10.1021/jp069037h	journal	May 2007
Molecular Modeling and Simulation of Conjugated Polymer Oligomers: Ground and Excited State Chain Dynamics of PPV in the Gas Phase Sterpone, Fabio; Rossky, Peter J. The Journal of Physical Chemistry B, Vol. 112, Issue 16 https://doi.org/10.1021/jp711848q	journal	April 2008
Absorption Spectra of Blue-Light-Emitting Oligoquinolines from Time-Dependent Density Functional Theory Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin The Journal of Physical Chemistry B, Vol. 112, Issue 44 https://doi.org/10.1021/jp804687j	journal	November 2008
Triplet State Absorption in Carbon Nanotubes: A TD−DFT Study Tretiak, Sergei Nano Letters, Vol. 7, Issue 8 https://doi.org/10.1021/nl070355h	journal	August 2007
Formation cross-sections of singlet and triplet excitons in π-conjugated polymers Wohlgenannt, M.; Tandon, Kunj; Mazumdar, S. Nature, Vol. 409, Issue 6819 https://doi.org/10.1038/35054025	journal	January 2001
Spin-dependent exciton formation in π-conjugated compounds Wilson, J. S.; Dhoot, A. S.; Seeley, A. J. A. B. Nature, Vol. 413, Issue 6858 https://doi.org/10.1038/35101565	journal	October 2001
Two-dimensional charge transport in self-organized, high-mobility conjugated polymers Sirringhaus, H.; Brown, P. J.; Friend, R. H. Nature, Vol. 401, Issue 6754, p. 685-688 https://doi.org/10.1038/44359	journal	October 1999
Excitons in nanoscale systems Scholes, Gregory D.; Rumbles, Garry Nature Materials, Vol. 5, Issue 9 https://doi.org/10.1038/nmat1710	journal	September 2006
Exciton scattering and localization in branched dendrimeric structures Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei Nature Physics, Vol. 2, Issue 9 https://doi.org/10.1038/nphys389	journal	August 2006
Triplet state photophysics in an aryleneethynylene π-conjugated polymer Walters, Keith A. Chemical Communications, Issue 10 https://doi.org/10.1039/a709064a	journal	January 1998
The electroluminescence of organic materials Mitschke, Ullrich; Bäuerle, Peter Journal of Materials Chemistry, Vol. 10, Issue 7 https://doi.org/10.1039/a908713c	journal	January 2000
On the determination of excitation energies using density functional theory Tozer, David J.; Handy, Nicholas C. Physical Chemistry Chemical Physics, Vol. 2, Issue 10 https://doi.org/10.1039/a910321j	journal	January 2000
Characterization of electronic transitions in complex molecules Kasha, Michael Discussions of the Faraday Society, Vol. 9 https://doi.org/10.1039/df9500900014	journal	January 1950
Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers van Faassen, M.; de Boeij, P. L.; van Leeuwen, R. The Journal of Chemical Physics, Vol. 118, Issue 3 https://doi.org/10.1063/1.1529679	journal	January 2003
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590951	journal	August 2003
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin The Journal of Chemical Physics, Vol. 119, Issue 23 https://doi.org/10.1063/1.1626543	journal	December 2003
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory Tozer, David J. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1633756	journal	December 2003
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional Perdew, John P.; Tao, Jianmin; Staroverov, Viktor N. The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1665298	journal	April 2004
Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale–Kohn functional van Faassen, M.; de Boeij, P. L. The Journal of Chemical Physics, Vol. 120, Issue 18 https://doi.org/10.1063/1.1697372	journal	May 2004
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1904565	journal	August 2005
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1924599	journal	June 2005
Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes Jacquemin, Denis; Bouhy, Michaël; Perpète, Eric A. The Journal of Chemical Physics, Vol. 124, Issue 20 https://doi.org/10.1063/1.2202735	journal	May 2006
Transition moments and dynamic polarizabilities in a second order polarization propagator approach Nielsen, Egon S.; Jo/rgensen, Poul; Oddershede, Jens The Journal of Chemical Physics, Vol. 73, Issue 12 https://doi.org/10.1063/1.440119	journal	December 1980
The open‐shell coupled‐cluster method: Excitation energies and ionization potentials of H ₂ O Kaldor, Uzi The Journal of Chemical Physics, Vol. 87, Issue 1 https://doi.org/10.1063/1.453592	journal	July 1987
N ₂ excitations below 15 eV by the multireference coupled‐cluster method Ben‐Shlomo, Sigalit Berkovic; Kaldor, Uzi The Journal of Chemical Physics, Vol. 92, Issue 6 https://doi.org/10.1063/1.457824	journal	March 1990
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
A new implementation of the second‐order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene Packer, Martin J.; Dalskov, Erik K.; Enevoldsen, Thomas The Journal of Chemical Physics, Vol. 105, Issue 14 https://doi.org/10.1063/1.472430	journal	October 1996
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics Cancès, E.; Mennucci, B.; Tomasi, J. The Journal of Chemical Physics, Vol. 107, Issue 8 https://doi.org/10.1063/1.474659	journal	August 1997
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J. The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477483	journal	November 1998
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities Tozer, David J.; Handy, Nicholas C. The Journal of Chemical Physics, Vol. 109, Issue 23 https://doi.org/10.1063/1.477711	journal	December 1998
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model Adamo, Carlo; Scuseria, Gustavo E.; Barone, Vincenzo The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479571	journal	August 1999
A universal picture of chromophores in -conjugated polymers derived from single-molecule spectroscopy Schindler, F.; Lupton, J. M.; Feldmann, J. Proceedings of the National Academy of Sciences, Vol. 101, Issue 41 https://doi.org/10.1073/pnas.0403325101	journal	October 2004
Exchange functionals and potentials Neumann, Ralf; Nobes, Ross H.; Handy, Nicholas C. Molecular Physics, Vol. 87, Issue 1 https://doi.org/10.1080/00268979600100011	journal	January 1996
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? Tozer, David J.; Amos, Roger D.; Handy, Nicholas C. Molecular Physics, Vol. 97, Issue 7 https://doi.org/10.1080/00268979909482888	journal	October 1999
Equation-of-Motion Calculations on an Isolated Chain of Polyacetylene Yaron, David Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 256, Issue 1 https://doi.org/10.1080/10587259408039302	journal	November 1994
Electron impact excitation of water Morgan, L. A. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 22 https://doi.org/10.1088/0953-4075/31/22/011	journal	November 1998
Time-dependent deformation functional theory Tokatly, I. V. Physical Review B, Vol. 75, Issue 12 https://doi.org/10.1103/physrevb.75.125105	journal	March 2007
Time-dependent density functional theory: Derivation of gradient-corrected dynamical exchange-correlational potentials Tao, Jianmin; Vignale, Giovanni; Tokatly, I. V. Physical Review B, Vol. 76, Issue 19 https://doi.org/10.1103/physrevb.76.195126	journal	November 2007
Prediction of excitation energies for conjugated polymers using time-dependent density functional theory Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin Physical Review B, Vol. 80, Issue 23 https://doi.org/10.1103/physrevb.80.235110	journal	December 2009
Long-range van der Waals attraction and alkali-metal lattice constants Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/physrevb.81.233102	journal	June 2010
Linear Continuum Mechanics for Quantum Many-Body Systems Tao, Jianmin; Gao, Xianlong; Vignale, G. Physical Review Letters, Vol. 103, Issue 8 https://doi.org/10.1103/physrevlett.103.086401	journal	August 2009
Resonant Photoemission in Barium and Cerium Zangwill, A.; Soven, Paul Physical Review Letters, Vol. 45, Issue 3 https://doi.org/10.1103/physrevlett.45.204	journal	July 1980
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/physrevlett.55.1418	journal	September 1985
Excitation Energies from Time-Dependent Density-Functional Theory Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Physical Review Letters, Vol. 76, Issue 8 https://doi.org/10.1103/physrevlett.76.1212	journal	February 1996
Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory Vignale, G.; Kohn, Walter Physical Review Letters, Vol. 77, Issue 10 https://doi.org/10.1103/physrevlett.77.2037	journal	September 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Time-Dependent Density Functional Theory Beyond the Adiabatic Local Density Approximation Vignale, G.; Ullrich, C. A.; Conti, S. Physical Review Letters, Vol. 79, Issue 24 https://doi.org/10.1103/physrevlett.79.4878	journal	December 1997
Triplet Energies of π -Conjugated Polymers Monkman, A. P.; Burrows, H. D.; Hartwell, L. J. Physical Review Letters, Vol. 86, Issue 7 https://doi.org/10.1103/physrevlett.86.1358	journal	February 2001
Ultranonlocality in Time-Dependent Current-Density-Functional Theory: Application to Conjugated Polymers van Faassen, M.; de Boeij, P. L.; van Leeuwen, R. Physical Review Letters, Vol. 88, Issue 18 https://doi.org/10.1103/physrevlett.88.186401	journal	April 2002
Conformational Dynamics of Photoexcited Conjugated Molecules Tretiak, S.; Saxena, A.; Martin, R. L. Physical Review Letters, Vol. 89, Issue 9 https://doi.org/10.1103/physrevlett.89.097402	journal	August 2002
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/physrevlett.91.146401	journal	September 2003
Image Enhancement with Polymer Grid Triode Arrays Heeger, A. J.; Heeger, D. J.; Langan, J. Science, Vol. 270, Issue 5242 https://doi.org/10.1126/science.270.5242.1642	journal	December 1995
Polymer Photovoltaic Cells: Enhanced Efficiencies via a Network of Internal Donor-Acceptor Heterojunctions Yu, G.; Gao, J.; Hummelen, J. C. Science, Vol. 270, Issue 5243, p. 1789-1791 https://doi.org/10.1126/science.270.5243.1789	journal	December 1995
Structure and Dynamics of Conjugated Polymers in Liquid Crystalline Solvents Barbara, P. F.; Chang, W. -S.; Link, S. Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104730	journal	May 2007
Performance of a non-empirical meta-GGA density functional for excitation energies Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin arXiv https://doi.org/10.48550/arxiv.0711.4837	text	January 2007
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction Perdew, John P.; Staroverov, Viktor N.; Tao, Jianmin arXiv https://doi.org/10.48550/arxiv.0808.2523	text	January 2008
Continuum Mechanics for Quantum Many-Body Systems: The Linear Response Regime Gao, Xianlong; Tao, Jianmin; Vignale, G. arXiv https://doi.org/10.48550/arxiv.1001.0616	text	January 2010
Time-dependent density-functional theory beyond the adiabatic approximation: insights from a two-electron model system Ullrich, C. A. arXiv https://doi.org/10.48550/arxiv.cond-mat/0610341	text	January 2006
Electroluminescent Conjugated Polymers—Seeing Polymers in a New Light Kraft, Arno; Grimsdale, Andrew C.; Holmes, Andrew B. Angewandte Chemie International Edition, Vol. 37, Issue 4 https://doi.org/10.1002/(SICI)1521-3773(19980302)37:4<402::AID-ANIE402>3.0.CO;2-9	journal	March 1998
New Developments in the Field of Luminescent Materials for Lighting and Displays Jüstel, Thomas; Nikol, Hans; Ronda, Cees Angewandte Chemie International Edition, Vol. 37, Issue 22, p. 3084-3103 https://doi.org/10.1002/(SICI)1521-3773(19981204)37:22<3084::AID-ANIE3084>3.0.CO;2-W	journal	December 1998
Blue-Light-Emitting Oligoquinolines: Synthesis, Properties, and High-Efficiency Blue-Light-Emitting Diodes Tonzola, C. J.; Kulkarni, A. P.; Gifford, A. P. Advanced Functional Materials, Vol. 17, Issue 6 https://doi.org/10.1002/adfm.200600542	journal	April 2007
The exciton binding energy in luminescent conjugated polymers Brédas, Jean-Luc; Cornil, Jérôme; Heeger, Alan J. Advanced Materials, Vol. 8, Issue 5 https://doi.org/10.1002/adma.19960080517	journal	May 1996
Multilayer Polymer Light-Emitting Diodes: White-Light Emission with High Efficiency Gong, X.; Wang, S.; Moses, D. Advanced Materials, Vol. 17, Issue 17 https://doi.org/10.1002/adma.200500727	journal	September 2005
Optical Bandgaps of π-Conjugated Organic Materials at the Polymer Limit: Experiment and Theory Gierschner, J.; Cornil, J.; Egelhaaf, H. -J. Advanced Materials, Vol. 19, Issue 2 https://doi.org/10.1002/adma.200600277	journal	January 2007
Imaging the Interfaces of Conjugated Polymer Optoelectronic Devices Steuerman, D. W.; Garcia, A.; Dante, M. Advanced Materials, Vol. 20, Issue 3 https://doi.org/10.1002/adma.200700887	journal	February 2008
Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study Perun, Serhiy; Tatchen, Jörg; Marian, Christel M. ChemPhysChem, Vol. 9, Issue 2 https://doi.org/10.1002/cphc.200700509	journal	February 2008
Coarse-grained modelling of polypyrrole morphologies Rühle, Victor; Kirkpatrick, James; Kremer, Kurt physica status solidi (b), Vol. 245, Issue 5 https://doi.org/10.1002/pssb.200743443	journal	May 2008
Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials: Exchange Correlation KS Potential Della Sala, Fabio; Görling, Andreas International Journal of Quantum Chemistry, Vol. 91, Issue 2 https://doi.org/10.1002/qua.10425	journal	November 2002
A theoretical study of the electronic spectra of pyridine and phosphabenzene Lorentzon, J.; Fülscher, M. P.; Roos, B. O. Theoretica Chimica Acta, Vol. 92, Issue 2 https://doi.org/10.1007/BF01134214	journal	August 1995
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Bauernschmitt, Rüdiger; Ahlrichs, Reinhart Chemical Physics Letters, Vol. 256, Issue 4-5 https://doi.org/10.1016/0009-2614(96)00440-X	journal	July 1996
The exchange-correlation energy of a metallic surface Langreth, D. C.; Perdew, J. P. Solid State Communications, Vol. 17, Issue 11 https://doi.org/10.1016/0038-1098(75)90618-3	journal	December 1975
Higher excited-state triplet-singlet intersystem crossing of some organic dyes Reindl, S.; Penzkofer, A. Chemical Physics, Vol. 211, Issue 1-3 https://doi.org/10.1016/0301-0104(96)00191-7	journal	November 1996
Is a conjugated polymer a Mott or a Peierls insulator? Sun, X.; Shuai, Z.; Liu, J. Synthetic Metals, Vol. 43, Issue 1-2 https://doi.org/10.1016/0379-6779(91)91347-D	journal	June 1991
Blue light emitting polymers Kim, D. Y.; Cho, H. N.; Kim, C. Y. Progress in Polymer Science, Vol. 25, Issue 8 https://doi.org/10.1016/S0079-6700(00)00034-4	journal	October 2000
Interchain and intrachain exciton transport in conjugated polymers: ultrafast studies of energy migration in aligned MEH-PPV/mesoporous silica composites Schwartz, Benjamin J.; Nguyen, Thuc-Quyen; Wu, Junjun Synthetic Metals, Vol. 116, Issue 1-3 https://doi.org/10.1016/S0379-6779(00)00510-5	journal	January 2001
Photophysics properties of blue-emitting polymers Wohlgenannt, M.; Valy Vardeny, Z. Synthetic Metals, Vol. 125, Issue 1 https://doi.org/10.1016/S0379-6779(01)00511-2	journal	November 2001
Models of Coulomb screening and exciton binding in conjugated polymers Moore, Eric; Yaron, David Synthetic Metals, Vol. 85, Issue 1-3 https://doi.org/10.1016/S0379-6779(97)80137-3	journal	March 1997
When does static correlation scale to the high-density limit as exchange does? Perdew, John P.; Tao, Jianmin Journal of Molecular Structure: THEOCHEM, Vol. 943, Issue 1-3 https://doi.org/10.1016/j.theochem.2009.09.006	journal	March 2010
Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena Brédas, Jean-Luc; Cornil, Jérôme; Beljonne, David Accounts of Chemical Research, Vol. 32, Issue 3 https://doi.org/10.1021/ar9800338	journal	March 1999
Electron Transport Materials for Organic Light-Emitting Diodes Kulkarni, Abhishek P.; Tonzola, Christopher J.; Babel, Amit Chemistry of Materials, Vol. 16, Issue 23 https://doi.org/10.1021/cm049473l	journal	November 2004
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules Tretiak, Sergei; Mukamel, Shaul Chemical Reviews, Vol. 102, Issue 9 https://doi.org/10.1021/cr0101252	journal	September 2002
Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers: A Molecular Picture Brédas, Jean-Luc; Beljonne, David; Coropceanu, Veaceslav Chemical Reviews, Vol. 104, Issue 11 https://doi.org/10.1021/cr040084k	journal	November 2004
Micro- and Nanopatterning Techniques for Organic Electronic and Optoelectronic Systems Menard, Etienne; Meitl, Matthew A.; Sun, Yugang Chemical Reviews, Vol. 107, Issue 4, p. 1117-1160 https://doi.org/10.1021/cr050139y	journal	April 2007
Mechanically-Induced Chemical Changes in Polymeric Materials Caruso, Mary M.; Davis, Douglas A.; Shen, Qilong Chemical Reviews, Vol. 109, Issue 11 https://doi.org/10.1021/cr9001353	journal	November 2009
Optical Absorptions of New Blue-Light Emitting Oligoquinolines Bearing Pyrenyl and Triphenyl Endgroups Investigated with Time-Dependent Density Functional Theory Tao, Jianmin; Tretiak, Sergei Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800523j	journal	March 2009
Potentialities of Semiempirical Calculations (AMPAC and INDO/S) in Determining the Conformation and Electronic Properties of 2,2'-Bithiophene: A New Joint Experimental and Theoretical Approach Belletete, Michel; Leclerc, Mario; Durocher, Gilles The Journal of Physical Chemistry, Vol. 98, Issue 38 https://doi.org/10.1021/j100089a016	journal	September 1994
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Excited states of carbonyl compounds. 1. Formaldehyde and acetaldehyde Hadad, Christopher M.; Foresman, James B.; Wiberg, Kenneth B. The Journal of Physical Chemistry, Vol. 97, Issue 17 https://doi.org/10.1021/j100119a010	journal	April 1993
Toward a systematic molecular orbital theory for excited states Foresman, James B.; Head-Gordon, Martin; Pople, John A. The Journal of Physical Chemistry, Vol. 96, Issue 1 https://doi.org/10.1021/j100180a030	journal	January 1992
Solvatochromism of Distyrylbenzene Pairs Bound Together by [2.2]Paracyclophane: Evidence for a Polarizable “Through-Space” Delocalized State Hong, Janice W.; Woo, Han Young; Liu, Bin Journal of the American Chemical Society, Vol. 127, Issue 20 https://doi.org/10.1021/ja044326+	journal	April 2005
Synthesis, Characterization, and Electronic Structures of a Series of Two-Dimensional Trimetallic Cluster Complexes, Ru ₃ (CO) ₉ (μ-SnPh ₂ ) ₃ [Pt(PBu ^t ₃ )] _x , x = 0−3 Adams, Richard D.; Captain, Burjor; Hall, Michael B. Journal of the American Chemical Society, Vol. 129, Issue 40 https://doi.org/10.1021/ja074527o	journal	October 2007
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 of the American Chemical Society, Vol. 131, Issue 43 https://doi.org/10.1021/ja905975w	journal	November 2009
Electrogenerated Chemiluminescence of Soliton Waves in Conjugated Polymers Chang, Ya-Lan; Palacios, Rodrigo E.; Chen, Jiun-Tai Journal of the American Chemical Society, Vol. 131, Issue 40 https://doi.org/10.1021/ja9066018	journal	October 2009
Structural and Electronic Characterization of Chemical and Conformational Defects in Conjugated Polymers Wong, Kim F.; Skaf, Munir S.; Yang, Chao-Yie The Journal of Physical Chemistry B, Vol. 105, Issue 26 https://doi.org/10.1021/jp010392b	journal	July 2001
Intramolecular Charge Transport along Isolated Chains of Conjugated Polymers: Effect of Torsional Disorder and Polymerization Defects Grozema, Ferdinand C.; van Duijnen, Piet Th.; Berlin, Yuri A. The Journal of Physical Chemistry B, Vol. 106, Issue 32 https://doi.org/10.1021/jp021114v	journal	August 2002
Size-Dependent Spectroscopic Properties of Conjugated Polymer Nanoparticles Grey, John K.; Kim, Doo Young; Norris, Brent C. The Journal of Physical Chemistry B, Vol. 110, Issue 51 https://doi.org/10.1021/jp065990a	journal	December 2006
High-Efficiency Electroluminescence from New Blue-Emitting Oligoquinolines Bearing Pyrenyl or Triphenyl Endgroups Hancock, Jessica M.; Gifford, Angela P.; Tonzola, Christopher J. The Journal of Physical Chemistry C, Vol. 111, Issue 18 https://doi.org/10.1021/jp069037h	journal	May 2007
Molecular Modeling and Simulation of Conjugated Polymer Oligomers: Ground and Excited State Chain Dynamics of PPV in the Gas Phase Sterpone, Fabio; Rossky, Peter J. The Journal of Physical Chemistry B, Vol. 112, Issue 16 https://doi.org/10.1021/jp711848q	journal	April 2008
Absorption Spectra of Blue-Light-Emitting Oligoquinolines from Time-Dependent Density Functional Theory Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin The Journal of Physical Chemistry B, Vol. 112, Issue 44 https://doi.org/10.1021/jp804687j	journal	November 2008
Aggregation Effects on the Emission Spectra and Dynamics of Model Oligomers of MEH-PPV Sherwood, Gizelle A.; Cheng, Ryan; Smith, Timothy M. The Journal of Physical Chemistry C, Vol. 113, Issue 43 https://doi.org/10.1021/jp904308h	journal	October 2009
Localized Electronic Excitations in Phenylacetylene Dendrimers Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul The Journal of Physical Chemistry B, Vol. 102, Issue 18 https://doi.org/10.1021/jp980745f	journal	April 1998
Triplet State Absorption in Carbon Nanotubes: A TD−DFT Study Tretiak, Sergei Nano Letters, Vol. 7, Issue 8 https://doi.org/10.1021/nl070355h	journal	August 2007
Insights into Excitons Confined to Nanoscale Systems: Electron–Hole Interaction, Binding Energy, and Photodissociation Scholes, Gregory D. ACS Nano, Vol. 2, Issue 3 https://doi.org/10.1021/nn700179k	journal	February 2008
Electronic Structure of Self-Assembled Amorphous Polyfluorenes Kilina, Svetlana; Batista, Enrique R.; Yang, Ping ACS Nano, Vol. 2, Issue 7 https://doi.org/10.1021/nn800204m	journal	June 2008
Laminated fabrication of polymeric photovoltaic diodes Granström, M.; Petritsch, K.; Arias, A. C. Nature, Vol. 395, Issue 6699 https://doi.org/10.1038/26183	journal	September 1998
Formation cross-sections of singlet and triplet excitons in π-conjugated polymers Wohlgenannt, M.; Tandon, Kunj; Mazumdar, S. Nature, Vol. 409, Issue 6819 https://doi.org/10.1038/35054025	journal	January 2001
Spin-dependent exciton formation in π-conjugated compounds Wilson, J. S.; Dhoot, A. S.; Seeley, A. J. A. B. Nature, Vol. 413, Issue 6858 https://doi.org/10.1038/35101565	journal	October 2001
Two-dimensional charge transport in self-organized, high-mobility conjugated polymers Sirringhaus, H.; Brown, P. J.; Friend, R. H. Nature, Vol. 401, Issue 6754, p. 685-688 https://doi.org/10.1038/44359	journal	October 1999
The path to ubiquitous and low-cost organic electronic appliances on plastic Forrest, Stephen R. Nature, Vol. 428, Issue 6986, p. 911-918 https://doi.org/10.1038/nature02498	journal	April 2004
Excitons in nanoscale systems Scholes, Gregory D.; Rumbles, Garry Nature Materials, Vol. 5, Issue 9 https://doi.org/10.1038/nmat1710	journal	September 2006
Charging and discharging of single conjugated-polymer nanoparticles Palacios, Rodrigo E.; Fan, Fu-Ren F.; Grey, John K. Nature Materials, Vol. 6, Issue 9 https://doi.org/10.1038/nmat1959	journal	July 2007
Exciton scattering and localization in branched dendrimeric structures Wu, Chao; Malinin, Sergey V.; Tretiak, Sergei Nature Physics, Vol. 2, Issue 9 https://doi.org/10.1038/nphys389	journal	August 2006
Triplet state photophysics in an aryleneethynylene π-conjugated polymer Walters, Keith A. Chemical Communications, Issue 10 https://doi.org/10.1039/a709064a	journal	January 1998
The electroluminescence of organic materials Mitschke, Ullrich; Bäuerle, Peter Journal of Materials Chemistry, Vol. 10, Issue 7 https://doi.org/10.1039/a908713c	journal	January 2000
On the determination of excitation energies using density functional theory Tozer, David J.; Handy, Nicholas C. Physical Chemistry Chemical Physics, Vol. 2, Issue 10 https://doi.org/10.1039/a910321j	journal	January 2000
Characterization of electronic transitions in complex molecules Kasha, Michael Discussions of the Faraday Society, Vol. 9 https://doi.org/10.1039/df9500900014	journal	January 1950
S1∼>T1 intersystem crossing in π-conjugated organic polymers Burrows, Hugh D.; Seixas de Melo, J.; Serpa, C. The Journal of Chemical Physics, Vol. 115, Issue 20 https://doi.org/10.1063/1.1413969	journal	November 2001
Application of time-dependent current-density-functional theory to nonlocal exchange-correlation effects in polymers van Faassen, M.; de Boeij, P. L.; van Leeuwen, R. The Journal of Chemical Physics, Vol. 118, Issue 3 https://doi.org/10.1063/1.1529679	journal	January 2003
Natural transition orbitals Martin, Richard L. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1558471	journal	March 2003
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590951	journal	August 2003
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin The Journal of Chemical Physics, Vol. 119, Issue 23 https://doi.org/10.1063/1.1626543	journal	December 2003
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory Tozer, David J. The Journal of Chemical Physics, Vol. 119, Issue 24 https://doi.org/10.1063/1.1633756	journal	December 2003
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional Perdew, John P.; Tao, Jianmin; Staroverov, Viktor N. The Journal of Chemical Physics, Vol. 120, Issue 15 https://doi.org/10.1063/1.1665298	journal	April 2004
Excitation energies for a benchmark set of molecules obtained within time-dependent current-density functional theory using the Vignale–Kohn functional van Faassen, M.; de Boeij, P. L. The Journal of Chemical Physics, Vol. 120, Issue 18 https://doi.org/10.1063/1.1697372	journal	May 2004
Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation Ullrich, C. A.; Burke, Kieron The Journal of Chemical Physics, Vol. 121, Issue 1 https://doi.org/10.1063/1.1756865	journal	January 2004
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits Perdew, John P.; Ruzsinszky, Adrienn; Tao, Jianmin The Journal of Chemical Physics, Vol. 123, Issue 6 https://doi.org/10.1063/1.1904565	journal	August 2005
Modeling disorder in polymer aggregates: The optical spectroscopy of regioregular poly(3-hexylthiophene) thin films Spano, Frank C. The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1914768	journal	June 2005
Undoing static correlation: Long-range charge transfer in time-dependent density-functional theory Maitra, Neepa T. The Journal of Chemical Physics, Vol. 122, Issue 23 https://doi.org/10.1063/1.1924599	journal	June 2005
Excitation spectra of nitro-diphenylaniline: Accurate time-dependent density functional theory predictions for charge-transfer dyes Jacquemin, Denis; Bouhy, Michaël; Perpète, Eric A. The Journal of Chemical Physics, Vol. 124, Issue 20 https://doi.org/10.1063/1.2202735	journal	May 2006
Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system Ullrich, C. A. The Journal of Chemical Physics, Vol. 125, Issue 23 https://doi.org/10.1063/1.2406069	journal	December 2006
Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes Jacquemin, Denis; Perpète, Eric A.; Vydrov, Oleg A. The Journal of Chemical Physics, Vol. 127, Issue 9 https://doi.org/10.1063/1.2770700	journal	September 2007
Excitonic effects in a time-dependent density functional theory Igumenshchev, Kirill I.; Tretiak, Sergei; Chernyak, Vladimir Y. The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2773727	journal	September 2007
Performance of a nonempirical meta–generalized gradient approximation density functional for excitation energies Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2837831	journal	February 2008
Transition moments and dynamic polarizabilities in a second order polarization propagator approach Nielsen, Egon S.; Jo/rgensen, Poul; Oddershede, Jens The Journal of Chemical Physics, Vol. 73, Issue 12 https://doi.org/10.1063/1.440119	journal	December 1980
The open‐shell coupled‐cluster method: Excitation energies and ionization potentials of H ₂ O Kaldor, Uzi The Journal of Chemical Physics, Vol. 87, Issue 1 https://doi.org/10.1063/1.453592	journal	July 1987
N ₂ excitations below 15 eV by the multireference coupled‐cluster method Ben‐Shlomo, Sigalit Berkovic; Kaldor, Uzi The Journal of Chemical Physics, Vol. 92, Issue 6 https://doi.org/10.1063/1.457824	journal	March 1990
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
A new implementation of the second‐order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene Packer, Martin J.; Dalskov, Erik K.; Enevoldsen, Thomas The Journal of Chemical Physics, Vol. 105, Issue 14 https://doi.org/10.1063/1.472430	journal	October 1996
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics Cancès, E.; Mennucci, B.; Tomasi, J. The Journal of Chemical Physics, Vol. 107, Issue 8 https://doi.org/10.1063/1.474659	journal	August 1997
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J. The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477483	journal	November 1998
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities Tozer, David J.; Handy, Nicholas C. The Journal of Chemical Physics, Vol. 109, Issue 23 https://doi.org/10.1063/1.477711	journal	December 1998
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478401	journal	March 1999
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model Adamo, Carlo; Scuseria, Gustavo E.; Barone, Vincenzo The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479571	journal	August 1999
Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A. The Journal of Chemical Physics, Vol. 112, Issue 3 https://doi.org/10.1063/1.480688	journal	January 2000
A universal picture of chromophores in -conjugated polymers derived from single-molecule spectroscopy Schindler, F.; Lupton, J. M.; Feldmann, J. Proceedings of the National Academy of Sciences, Vol. 101, Issue 41 https://doi.org/10.1073/pnas.0403325101	journal	October 2004
Exchange functionals and potentials Neumann, Ralf; Nobes, Ross H.; Handy, Nicholas C. Molecular Physics, Vol. 87, Issue 1 https://doi.org/10.1080/00268979600100011	journal	January 1996
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? Tozer, David J.; Amos, Roger D.; Handy, Nicholas C. Molecular Physics, Vol. 97, Issue 7 https://doi.org/10.1080/00268979909482888	journal	October 1999
Equation-of-Motion Calculations on an Isolated Chain of Polyacetylene Yaron, David Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 256, Issue 1 https://doi.org/10.1080/10587259408039302	journal	November 1994
Electron impact excitation of water Morgan, L. A. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 31, Issue 22 https://doi.org/10.1088/0953-4075/31/22/011	journal	November 1998
Polymer electronics – fact or fantasy? Paul, May Physics World, Vol. 8, Issue 3 https://doi.org/10.1088/2058-7058/8/3/28	journal	March 1995
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Density-functional-theory response-property calculations with accurate exchange-correlation potentials van Gisbergen, S. J. A.; Kootstra, F.; Schipper, P. R. T. Physical Review A, Vol. 57, Issue 4 https://doi.org/10.1103/PhysRevA.57.2556	journal	April 1998
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction Perdew, John P.; Staroverov, Viktor N.; Tao, Jianmin Physical Review A, Vol. 78, Issue 5 https://doi.org/10.1103/PhysRevA.78.052513	journal	November 2008
Coupled-cluster approach for studying the electronic and nonlinear optical properties of conjugated molecules Shuai, Z.; Brédas, J. L. Physical Review B, Vol. 62, Issue 23 https://doi.org/10.1103/PhysRevB.62.15452	journal	December 2000
Confined and delocalized polarons in π -conjugated oligomers and polymers: A study of the effective conjugation length Wohlgenannt, M.; Jiang, X. M.; Vardeny, Z. V. Physical Review B, Vol. 69, Issue 24 https://doi.org/10.1103/PhysRevB.69.241204	journal	June 2004
Exciton sizes of conducting polymers predicted by time-dependent density functional theory Tretiak, Sergei; Igumenshchev, Kirill; Chernyak, Vladimir Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.033201	journal	January 2005
Time-dependent deformation functional theory Tokatly, I. V. Physical Review B, Vol. 75, Issue 12 https://doi.org/10.1103/PhysRevB.75.125105	journal	March 2007
Time-dependent density functional theory: Derivation of gradient-corrected dynamical exchange-correlational potentials Tao, Jianmin; Vignale, Giovanni; Tokatly, I. V. Physical Review B, Vol. 76, Issue 19 https://doi.org/10.1103/PhysRevB.76.195126	journal	November 2007
Effect of intramolecular disorder and intermolecular electronic interactions on the electronic structure of poly- p -phenylene vinylene Yang, Ping; Batista, Enrique R.; Tretiak, Sergei Physical Review B, Vol. 76, Issue 24 https://doi.org/10.1103/PhysRevB.76.241201	journal	December 2007
Polarization memory decay spectroscopy of photoexcitations in π -conjugated polymers: Evidence for excimers Singh, Sanjeev; Drori, Tomer; Vardeny, Z. Valy Physical Review B, Vol. 77, Issue 19 https://doi.org/10.1103/PhysRevB.77.195304	journal	May 2008
Prediction of excitation energies for conjugated polymers using time-dependent density functional theory Tao, Jianmin; Tretiak, Sergei; Zhu, Jian-Xin Physical Review B, Vol. 80, Issue 23 https://doi.org/10.1103/PhysRevB.80.235110	journal	December 2009
Continuum mechanics for quantum many-body systems: Linear response regime Gao, Xianlong; Tao, Jianmin; Vignale, G. Physical Review B, Vol. 81, Issue 19 https://doi.org/10.1103/PhysRevB.81.195106	journal	May 2010
Long-range van der Waals attraction and alkali-metal lattice constants Tao, Jianmin; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 81, Issue 23 https://doi.org/10.1103/PhysRevB.81.233102	journal	June 2010
Linear Continuum Mechanics for Quantum Many-Body Systems Tao, Jianmin; Gao, Xianlong; Vignale, G. Physical Review Letters, Vol. 103, Issue 8 https://doi.org/10.1103/PhysRevLett.103.086401	journal	August 2009
Resonant Photoemission in Barium and Cerium Zangwill, A.; Soven, Paul Physical Review Letters, Vol. 45, Issue 3 https://doi.org/10.1103/PhysRevLett.45.204	journal	July 1980
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Excitation Energies from Time-Dependent Density-Functional Theory Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Physical Review Letters, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevLett.76.1212	journal	February 1996
Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory Vignale, G.; Kohn, Walter Physical Review Letters, Vol. 77, Issue 10 https://doi.org/10.1103/PhysRevLett.77.2037	journal	September 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Spectroscopic Evidence for Excitonic Localization in Fractal Antenna Supermolecules Kopelman, Raoul; Shortreed, Michael; Shi, Zhong-You Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1239	journal	February 1997
Time-Dependent Density Functional Theory Beyond the Adiabatic Local Density Approximation Vignale, G.; Ullrich, C. A.; Conti, S. Physical Review Letters, Vol. 79, Issue 24 https://doi.org/10.1103/PhysRevLett.79.4878	journal	December 1997
Phosphorescence of π -Conjugated Oligomers and Polymers Romanovskii, Yu. V.; Gerhard, A.; Schweitzer, B. Physical Review Letters, Vol. 84, Issue 5 https://doi.org/10.1103/PhysRevLett.84.1027	journal	January 2000
Imaging the Local Density of States of Optical Corrals Chicanne, C.; David, T.; Quidant, R. Physical Review Letters, Vol. 88, Issue 9 https://doi.org/10.1103/PhysRevLett.88.097402	journal	February 2002
Ultranonlocality in Time-Dependent Current-Density-Functional Theory: Application to Conjugated Polymers van Faassen, M.; de Boeij, P. L.; van Leeuwen, R. Physical Review Letters, Vol. 88, Issue 18 https://doi.org/10.1103/PhysRevLett.88.186401	journal	April 2002
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Relaxation in Time-Dependent Current-Density-Functional Theory D’Agosta, Roberto; Vignale, Giovanni Physical Review Letters, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRevLett.96.016405	journal	January 2006
Time-Dependent Density-Functional Theory beyond the Local-Density Approximation Tao, Jianmin; Vignale, Giovanni Physical Review Letters, Vol. 97, Issue 3 https://doi.org/10.1103/PhysRevLett.97.036403	journal	July 2006
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Image Enhancement with Polymer Grid Triode Arrays Heeger, A. J.; Heeger, D. J.; Langan, J. Science, Vol. 270, Issue 5242 https://doi.org/10.1126/science.270.5242.1642	journal	December 1995
Polymer Photovoltaic Cells: Enhanced Efficiencies via a Network of Internal Donor-Acceptor Heterojunctions Yu, G.; Gao, J.; Hummelen, J. C. Science, Vol. 270, Issue 5243, p. 1789-1791 https://doi.org/10.1126/science.270.5243.1789	journal	December 1995
High-Resolution Inkjet Printing of All-Polymer Transistor Circuits Sirringhaus, H.; Kawase, T.; Friend, R. H. Science, Vol. 290, Issue 5499, p. 2123-2126 https://doi.org/10.1126/science.290.5499.2123	journal	December 2000
C ONJUGATED P OLYMERS AS M OLECULAR M ATERIALS : How Chain Conformation and Film Morphology Influence Energy Transfer and Interchain Interactions Schwartz, Benjamin J. Annual Review of Physical Chemistry, Vol. 54, Issue 1 https://doi.org/10.1146/annurev.physchem.54.011002.103811	journal	October 2003
Excitons in Conjugated Oligomer Aggregates, Films, and Crystals Spano, Frank C. Annual Review of Physical Chemistry, Vol. 57, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104557	journal	May 2006
Structure and Dynamics of Conjugated Polymers in Liquid Crystalline Solvents Barbara, P. F.; Chang, W. -S.; Link, S. Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104730	journal	May 2007

Cited By (1)

Single Molecule Studies on Dynamics in Liquid Crystals Täuber, Daniela; von Borczyskowski, Christian International Journal of Molecular Sciences, Vol. 14, Issue 10 https://doi.org/10.3390/ijms141019506	journal	September 2013

Similar Records

Synthesis and photophysical properties of some conjugated polymers functionalized with ruthenium polypyridine complexes

Conference · 1998 · OSTI ID:20034129

Ng, P K; Ng, W Y; Gong, X; +1 more

Electronic processes in conjugated diblock oligomers mimicking low band-gap polymers : experimental and theoretical spectral analysis.

Journal Article · 2009 · Journal of Physical Chemistry B · OSTI ID:1039865

Szarko, J M; Rolczynski, B S; Guo, J; +5 more

An insight into non-emissive excited states in conjugated polymers

Journal Article · 2015 · Nature Communications · OSTI ID:1459344

Hu, Zhongjian; Willard, Adam P.; Ono, Robert J.; +3 more

Related Subjects

light-emitting conjugated oligomers
36 MATERIALS SCIENCE
Materials Science
excitation energy
optical absorption
time-dependent density functional theory

Title: Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

Citation Formats

References (212)

Cited By (1)

Similar Records

Related Subjects