The DOI matches its Crossref record; 48 of the 48 references it cites were found in a registry or an index.
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
Abstract
We present a combined quantum mechanics and molecular mechanics (QM/MM) method to study electronic energy transfer (EET) in condensed phases. The method introduces a quantum mechanically based linear response (LR) scheme to describe both chromophore electronic excitations and electronic couplings, while the environment is described through a classical polarizable force field. Explicit treatment of the solvent electronic polarization is a key aspect of the model, as this allows account of solvent screening effects in the coupling. The method is tested on a model perylene diimide (PDI) dimer in water solution. We find an excellent agreement between the QM/MM method and "exact" supermolecule calculations in which the complete solute-solvent system is described at the QM level. In addition, the estimation of the electronic coupling is shown to be very sensitive to the quality of the parameters used to describe solvent polarization. Finally, we compare ensemble-averaged QM/MM results to the predictions of the PCM-LR method, which is based on a continuum dielectric description of the solvent. We find that both continuum and atomistic solvent models behave similarly in homogeneous media such as water. Our findings demonstrate the potential of the method to investigate the role of complex heterogeneous environments, e.g. proteins or nanostructured host materials, on EET.
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Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
Darden, T., York, D., & Pedersen, L. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464397 · Cited by 30,546
Quantum Mechanical Continuum Solvation Models
Tomasi, J., Mennucci, B., & Cammi, R. (2005) · Chemical Reviews · doi:10.1021/cr9904009 · Cited by 16,868
Self-citationUFF, 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
Zwischenmolekulare Energiewanderung und Fluoreszenz
Förster, T. (1948) · Annalen der Physik · doi:10.1002/andp.19484370105 · Cited by 8,285
Molecular dynamics simulations at constant pressure and/or temperature
Andersen, H. C. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439486 · Cited by 5,758
Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems
Engel, G. S., Calhoun, T. R., Read, E. L., Ahn, T.-K., Mančal, T., Cheng, Y.-C., Blankenship, R. E., & Fleming, G. R. (2007) · Nature · doi:10.1038/nature05678 · Cited by 3,315
Brédas, J.-L., Beljonne, D., Coropceanu, V., & Cornil, J. (2004) · Chemical Reviews · doi:10.1021/cr040084k · Cited by 2,878
Mimicking Photosynthetic Solar Energy Transduction
Gust, D., Moore, T. A., & Moore, A. L. (2001) · Accounts of Chemical Research · doi:10.1021/ar9801301 · Cited by 2,124
Force Fields for Protein Simulations
Ponder, J. W., & Case, D. A. (2003) · Advances in Protein Chemistry · doi:10.1016/s0065-3233(03)66002-x · Cited by 1,903
Jares-Erijman, E. A., & Jovin, T. M. (2003) · Nature Biotechnology · doi:10.1038/nbt896 · Cited by 1,824
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Self-citationThe OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00182 · Cited by 396
Pachón, L. A., & Brumer, P. (2012) · Physical Chemistry Chemical Physics · doi:10.1039/c2cp40815e · Cited by 101
Michaelis, M., Cupellini, L., Mensch, C., Perry, C. C., Delle Piane, M., & Colombi Ciacchi, L. (2023) · Chemical Science · doi:10.1039/d3sc02202a · Cited by 6
Metadata
- Authors
- Curutchet, C., Muñoz-Losa, A., Monti, S., Kongsted, J., Scholes, G. D., & Mennucci, B.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-06-04
- Volume
- 5
- Issue
- 7
- Pages
- 1838-1848
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2012839646
- Cited by
- 298
- References
- 48
- FWCI
- 7.10
- Type
- journal article
- Language
- en
- Open access
- closed
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- Curutchet, C., Muñoz-Losa, A., Monti, S., Kongsted, J., Scholes, G. D., & Mennucci, B. (2009). Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct9001366
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