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Combinatorial Chemistry and High Throughput Screening(1)
Current Topics in Medicinal Chemistry(1)
Journal of Physics Condensed Matter(1)
Quantitative Structure-Activity Relationships in Drug Design, Pbkp_redictive Toxicology, and Risk Assessment(1)
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Física(2)
Química física(2)
Ciencias de la computación(1)
Ingeniería y operaciones afines(1)
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Atomic scale study of corrugating and anticorrugating states on the bare Si(1 0 0) surface
ArticleAbstract: In this article, we study the origin of the corrugating and anticorrugating states through the electPalabras claves:anticorrugating state, density functional theory, DFT simulation, HSE, Scanning tunneling microscopy, silicon surfaceAutores:Henry P. Pinto, Leszczynski J., Riedel D., Yengui M.Fuentes:googlescopusAb Initio studies of anatase TiO<inf>2</inf> (101) surface-supported au<inf>8</inf> clusters
ArticleAbstract: Supported transition metals on TiO2 surfaces have shown exceptional catalytic properties in many impPalabras claves:Au-cluster, Density-functional theory, electronic structure, Surface (101), TiO anatase 2, VdW-DFAutores:Gajewicz A., Henry P. Pinto, Leszczynski J., Mikolajczyk A., Puzyn T.Fuentes:googlescopusQSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives
Book PartAbstract: In this chapter, the methodology of building up quantitative structure-property/activity relationshiPalabras claves:Autores:Bacelo D.E., Benfenati E., Carotti A., Castro E.A., Leszczynska D., Leszczynski J., Nesmerak K., Nicolotti O., Pablo R. Duchowicz, Rasulev B., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.Fuentes:scopusThe Monte Carlo method based on eclectic data as an efficient tool for pbkp_redictions of endpoints for nanomaterials-two examples of application
ArticleAbstract: The theoretical pbkp_redictions of endpoints related to nanomaterials are attractive and more efficiPalabras claves:CORAL software, Optimal descriptor, Quasi-QSPR/QSARAutores:Castro E.A., Kudyshkin V.O., Leszczynska D., Leszczynski J., Nesmerak K., Pablo R. Duchowicz, Raska I., Toropov A.A., Toropova A.P., Veselinović A.M., Veselinović J.B.Fuentes:scopus