Found: 18
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(Ro)vibrational Spectroscopic Constants, Lifetime and QTAIM Evaluation of Fullerene Dimers Stability.
- Published in:
- Molecules, 2023, v. 28, n. 13, p. 5023, doi. 10.3390/molecules28135023
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- Article
Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments.
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- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-19258-6
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The effect of positional disorder and the Beer-Lambert law in organic photovoltaics: A kinetic Monte Carlo simulation analysis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05280-y
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- Article
Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments.
- Published in:
- Scientific Reports, 2022, v. 12, n. 1, p. 1, doi. 10.1038/s41598-022-19258-6
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- Article
Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory.
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- Journal of Molecular Modeling, 2022, v. 28, n. 5, p. 1, doi. 10.1007/s00894-022-05083-1
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- Article
Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.
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- Molecules, 2022, v. 27, n. 9, p. 2968, doi. 10.3390/molecules27092968
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- Article
Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds.
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- Molecules, 2022, v. 27, n. 7, p. 2138, doi. 10.3390/molecules27072138
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- Article
Charge localization and hopping in a topologically engineered graphene nanoribbon.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-84626-7
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- Article
On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder.
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- Advanced Theory & Simulations, 2020, v. 3, n. 4, p. 1, doi. 10.1002/adts.201900230
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Organic Solar Cells: On the Physical Origins of Charge Separation at Donor–Acceptor Interfaces in Organic Solar Cells: Energy Bending versus Energy Disorder (Adv. Theory Simul. 4/2020).
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- Advanced Theory & Simulations, 2020, v. 3, n. 4, p. 1, doi. 10.1002/adts.202070008
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- Article
Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality.
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- Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-32232-5
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- Article
Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3542-2
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- Article
Experimental and theoretical description of the optical properties of Myrcia sylvatica essential oil.
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- Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3365-1
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- Article
Optical and electronic structure description of metal-doped phthalocyanines.
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- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3338-4
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- Article
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule.
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- Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3246-7
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- Article
Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra.
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- Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-016-3196-5
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- Article
Inside Cover: Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene (ChemPhysChem 13/2009).
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- ChemPhysChem, 2009, v. 10, n. 13, p. 2158, doi. 10.1002/cphc.200990051
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- Article
Influence of Intermolecular Vibrations on the Electronic Coupling in Organic Semiconductors: The Case of Anthracene and Perfluoropentacene.
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- ChemPhysChem, 2009, v. 10, n. 13, p. 2265, doi. 10.1002/cphc.200900298
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- Article