Departament
QUÍMICA FÍSICA
Publicaciones (88) Publicaciones en las que ha participado algún/a investigador/a
2014
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A DFT study of structural and electronic properties of ZnS polymorphs and its pressure-induced phase transitions
Journal of the American Ceramic Society, Vol. 97, Núm. 12, pp. 4011-4018
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A probabilistic analysis about the concepts of difficulty and usefulness of a molecular ranking classification
Current Computer-Aided Drug Design, Vol. 10, Núm. 2, pp. 107-114
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A theoretical analysis of the intrinsic light-harvesting properties of xanthopterin
Computational and Theoretical Chemistry, Vol. 1040-1041, pp. 230-236
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A two-scale approach to electron correlation in multiconfigurational perturbation theory
Journal of Computational Chemistry, Vol. 35, Núm. 22, pp. 1609-1617
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Analysis of proteasome inhibition prediction using atom-based quadratic indices enhanced by machine learning classification techniques
Letters in Drug Design and Discovery, Vol. 11, Núm. 6, pp. 705-711
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Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
Bioorganic and Medicinal Chemistry, Vol. 22, Núm. 5, pp. 1568-1585
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Aplicación de la topología molecular a la predicción y optimización de la actividad repelente de mosquitos de derivados de la N-acypiperidina
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación, Núm. 6, pp. 19-26
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BODIPY dyes functionalized with 2-(2-dimethylaminophenyl)ethanol moieties as selective OFF-ON fluorescent chemodosimeters for the nerve agent mimics DCNP and DFP
RSC Advances, Vol. 4, Núm. 31, pp. 15975-15982
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Biomimetic oxidation of pyrene and related aromatic hydrocarbons. Unexpected electron accepting abilities of pyrenequinones
Chemical Communications, Vol. 50, Núm. 66, pp. 9372-9375
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Biopolymer colloids for controlling and templating inorganic synthesis
Beilstein Journal of Nanotechnology, Vol. 5, Núm. 1, pp. 2129-2138
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Bright and stable light-emitting electrochemical cells based on an intramolecularly π-stacked, 2-naphthyl-substituted iridium complex
Journal of Materials Chemistry C, Vol. 2, Núm. 34, pp. 7047-7055
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CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives
Journal of Computational Chemistry, Vol. 35, Núm. 25, pp. 1815-1823
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Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition
Journal of Chemical Physics, Vol. 140, Núm. 10
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Can the hexagonal ice-like model render the spectroscopic fingerprints of structured water? Feedback from quantum-chemical computations
Entropy, Vol. 16, Núm. 7, pp. 4101-4120
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Changes in the thermoelectric response of vitreous carbon due to the irradiation by γ-rays
Radiation Effects and Defects in Solids, Vol. 169, Núm. 7, pp. 620-627
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Classification of Lactic Acid Bacteria against Cytokine Immune Modulation
Nereis: revista iberoamericana interdisciplinar de métodos, modelización y simulación, Núm. 6, pp. 27-37
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Classification of stilbenoid compounds by entropy of artificial intelligence
Phytochemistry, Vol. 97, pp. 62-69
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Cluster solvation models of carbon nanostructures: Extension to fullerenes, tubes, and buds
Journal of Molecular Modeling, Vol. 20, Núm. 6
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Computational determination of the dominant triplet population mechanism in photoexcited benzophenone
Physical Chemistry Chemical Physics, Vol. 16, Núm. 46, pp. 25393-25403
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Computational modeling of single- versus double-anchoring modes in di-branched organic sensitizers on TiO2 surfaces: Structural and electronic properties
Physical Chemistry Chemical Physics, Vol. 16, Núm. 10, pp. 4709-4719