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Journal of Physical Chemistry B(3)
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Binding-Induced Unfolding of 1-Bromopropane in α-Cyclodextrin
ArticleAbstract: Raman multivariate curve resolution vibrational spectroscopy and X-ray crystallography are used to qPalabras claves:Autores:Andrés S. Urbina, Ben-Amotz D., Boulos V.M., Mendes De Oliveira D., Zeller M.Fuentes:scopusExpulsion of Hydroxide Ions from Methyl Hydration Shells
ArticleAbstract: The affinity of hydroxide ions for methyl hydration shells is assessed using a combined experimentalPalabras claves:Autores:Andrés S. Urbina, Ben-Amotz D., Bredt A.J., Kim Y., Mendes De Oliveira D., Slipchenko L.V.Fuentes:scopusNon-Born-Oppenheimer nuclear and electronic densities for a three-particle Hooke-Coulomb model
ArticleAbstract: Non-Born-Oppenheimer, nBO, one-particle nuclear and electron densities for a Hooke-Coulomb model ofPalabras claves:Hooke-Coulomb model, Non-Born-Oppenheimer, One-particle densitiesAutores:Andrés S. Urbina, C. G. Rodríguez, Dennis Cazar Ramirez, Eduardo V. Ludeña, Fernando Javier TorresFuentes:scopusHiding in the Crowd: Spectral Signatures of Overcoordinated Hydrogen-Bond Environments
ArticleAbstract: Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemPalabras claves:Autores:Andrés S. Urbina, Ben-Amotz D., Lu W., Markland T.E., Morawietz T., Wise P.K., Wu X.Fuentes:scopusHydration and Seamless Integration of Hydrogen Peroxide in Water
ArticleAbstract: Raman multivariate curve resolution is used to decompose the vibrational spectra of aqueous hydrogenPalabras claves:Autores:Andrés S. Urbina, Ben-Amotz D., Bredt A.J., Mendes De Oliveira D., Slipchenko L.V.Fuentes:scopusInsights on the aromaticity of imidazolylidene carbenes by means of DFT calculations
ArticleAbstract: The effect of sixteen substituents on the structure of imidazolylidene carbenes was studied using fiPalabras claves:Aromatic fluctuation index, Aromatic stabilization energy, Harmonic oscillator model of aromaticity, Imidazolylidene carbenes, Nuclear independent chemical shift, Singlet-triplet energy gapAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis RinconFuentes:scopusLead and cadmium levels in Galapagos Penguin Spheniscus mendiculus, Flightless Cormorant Phalacrocorax harrisi, and Waved Albatross Phoebastria irrorata
ArticleAbstract: Heavy metals are a threat to wildlife, and they have yet to be analyzed in seabirds from the GalápagPalabras claves:Galápagos Archipelago, Heavy Metals, marine birds, ThreatsAutores:Andrés S. Urbina, Cotín J., David A. Egas, García C., Jiménez-Uzcátegui G., Rommel Lenin Vinueza, Sevilla C.R.Fuentes:scopusThe electron localization as the information content of the conditional pair density
ArticleAbstract: In the present work, the information gained by an electron for "knowing" about the position of anothPalabras claves:Autores:Andrés S. Urbina, Fernando Javier Torres, Luis RinconFuentes:scopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopus