The DOI matches its Crossref record; 41 of the 41 references it cites were found in a registry or an index.
Polarization Energies in Oligoacene Semiconductor Crystals
Abstract
Characterization of the electronically polarized environment and the nuclear relaxation that accompanies charge carriers is fundamental to charge transport in crystalline, polycrystalline, and amorphous organic solids. To study the polarization effects of localized charged carriers, we use quantum/classical QM/MM approaches with charge redistribution and polarizable force field schemes and apply them to crystals of naphthalene through pentacene. We describe the results of a comprehensive investigation of the electronic polarization energies in molecular crystal structures of these oligoacenes and discuss as well the evolution of the nuclear relaxation energies calculated for model oligoacene systems.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., & Skiff, W. M. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00051a040 · Cited by 10,557
Barone, V., & Cossi, M. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9716997 · Cited by 10,121
Klamt, A., & Schüürmann, G. (1993) · J. Chem. Soc., Perkin Trans. 2 · doi:10.1039/p29930000799 · Cited by 9,445
Cossi, M., Rega, N., Scalmani, G., & Barone, V. (2003) · Journal of Computational Chemistry · doi:10.1002/jcc.10189 · Cited by 8,056
Tomasi, J., & Persico, M. (1994) · Chemical Reviews · doi:10.1021/cr00031a013 · Cited by 5,503
Breneman, C. M., & Wiberg, K. B. (1990) · Journal of Computational Chemistry · doi:10.1002/jcc.540110311 · Cited by 4,790
Charge Transport in Organic Semiconductors
Coropceanu, V., Cornil, J., da Silva Filho, D. A., Olivier, Y., Silbey, R., & Brédas, J.-L. (2007) · Chemical Reviews · doi:10.1021/cr050140x · Cited by 4,607
Self-citationCharge equilibration for molecular dynamics simulations
Rappe, A. K., & Goddard, W. A. (1991) · The Journal of Physical Chemistry · doi:10.1021/j100161a070 · Cited by 3,465
Functionalized Acenes and Heteroacenes for Organic Electronics
Anthony, J. E. (2006) · Chemical Reviews · doi:10.1021/cr050966z · Cited by 2,950
Brédas, J.-L., Beljonne, D., Coropceanu, V., & Cornil, J. (2004) · Chemical Reviews · doi:10.1021/cr040084k · Cited by 2,878
Self-citationElectronic Processes in Organic Crystals and Polymers
Pope, M., & Swenberg, C. E. (1999) · doi:10.1093/oso/9780195129632.001.0001 · Cited by 2,562
Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics
Cramer, C. J., & Truhlar, D. G. (1999) · Chemical Reviews · doi:10.1021/cr960149m · Cited by 2,308
Dapprich, S., Komáromi, I., Byun, K. S., Morokuma, K., & Frisch, M. J. (1999) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(98)00475-8 · Cited by 2,074
Svensson, M., Humbel, S., Froese, R. D. J., Matsubara, T., Sieber, S., & Morokuma, K. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp962071j · Cited by 1,977
Maseras, F., & Morokuma, K. (1995) · Journal of Computational Chemistry · doi:10.1002/jcc.540160911 · Cited by 1,721
Bendikov, M., Wudl, F., & Perepichka, D. F. (2004) · Chemical Reviews · doi:10.1021/cr030666m · Cited by 1,698
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
Ren, P., & Ponder, J. W. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp027815+ · Cited by 1,414
Brédas, J. L., Calbert, J. P., da Silva Filho, D. A., & Cornil, J. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.092143399 · Cited by 1,276
Self-citationHybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches
Bakowies, D., & Thiel, W. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp9536514 · Cited by 1,261
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
Vreven, T., Byun, K. S., Komáromi, I., Dapprich, S., Montgomery, J. A., Morokuma, K., & Frisch, M. J. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct050289g · Cited by 966
Andzelm, J., Kölmel, C., & Klamt, A. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469990 · Cited by 853
Halgren, T. A. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00046a032 · Cited by 772
Distributed Multipole Analysis: Stability for Large Basis Sets
Stone, A. J. (2005) · Journal of Chemical Theory and Computation · doi:10.1021/ct050190+ · Cited by 606
Consistent treatment of inter‐ and intramolecular polarization in molecular mechanics calculations
Ren, P., & Ponder, J. W. (2002) · Journal of Computational Chemistry · doi:10.1002/jcc.10127 · Cited by 572
On the application of the IMOMO (integrated molecular orbital + molecular orbital) method
Vreven, T., & Morokuma, K. (2000) · Journal of Computational Chemistry · doi:10.1002/1096-987x(200012)21:16<1419::aid-jcc1>3.0.co;2-c · Cited by 567
Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field
Grossfield, A., Ren, P., & Ponder, J. W. (2003) · Journal of the American Chemical Society · doi:10.1021/ja037005r · Cited by 525
Friesner, R. A., & Guallar, V. (2005) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.55.091602.094410 · Cited by 522
Efficient thin-film organic solar cells based on pentacene/C60 heterojunctions
Yoo, S., Domercq, B., & Kippelen, B. (2004) · Applied Physics Letters · doi:10.1063/1.1829777 · Cited by 505
On the Nature of Nonplanarity in the [N]Phenylenes
Holmes, D., Kumaraswamy, S., Matzger, A. J., & Vollhardt, K. P. C. (1999) · Chemistry - A European Journal · doi:10.1002/(sici)1521-3765(19991105)5:11<3399::aid-chem3399>3.0.co;2-v · Cited by 409
Svensson, M., Humbel, S., & Morokuma, K. (1996) · The Journal of Chemical Physics · doi:10.1063/1.472235 · Cited by 290
Temperature dependence of thermal motion in crystalline naphthalene
Brock, C. P., & Dunitz, J. D. (1982) · Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry · doi:10.1107/s0567740882008358 · Cited by 285
ONIOM and Its Applications to Material Chemistry and Catalyses
Morokuma, K. (2003) · Bulletin of the Korean Chemical Society · doi:10.5012/bkcs.2003.24.6.797 · Cited by 125
Bryce, R. A., Vincent, M. A., Malcolm, N. O. J., Hillier, I. H., & Burton, N. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476900 · Cited by 93
Solvation and Ionization near a Dielectric Surface
Makov, G., & Nitzan, A. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100064a030 · Cited by 86
Electronic polarization effects on charge carriers in anthracene: A valence bond study
Castet, F., Aurel, P., Fritsch, A., Ducasse, L., Liotard, D., Linares, M., Cornil, J., & Beljonne, D. (2008) · Physical Review B · doi:10.1103/physrevb.77.115210 · Cited by 80
Photoelectron spectroscopy of naphthalene cluster anions
Song, J. K., Han, S. Y., Chu, I., Kim, J. H., Kim, S. K., Lyapustina, S., Xu, S., Nilles, J. M., & Bowen, K. H. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1449869 · Cited by 57
High intercalation levels in lithium perylene stoichiometric compounds
Friedlein, R., Xavier Crispin, A., Pickholz, M., Keil, M., Stafström, S., & Salaneck, W. R. (2002) · Chemical Physics Letters · doi:10.1016/s0009-2614(02)00148-3 · Cited by 37
Bryce, R. A., Vincent, M. A., & Hillier, I. H. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp9900990 · Cited by 30
Cited by
Han, H., & Kim, E.-G. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b01364 · Cited by 17
Metadata
- Authors
- Norton, J. E., & Brédas, J.-L.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-08-21
- Volume
- 130
- Issue
- 37
- Pages
- 12377-12384
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2055896073
- Cited by
- 344
- References
- 41
- FWCI
- 11.41
- Type
- journal article
- Language
- en
- Open access
- closed
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