Química Física
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Recent Submissions
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Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study
(Springer, 2011)A detailed study of the interaction energies and interaction-induced electric dipole properties in model linear hydrogen cyanide complexes (HCN) m (m = 2–4) is carried out within the finite field HF SCF, MP2, CCSD and ... -
Novel synthetic routes of large-pore magnetic mesoporous nanocomposites (SBA-15/Fe3O4) as potential multifunctional theranostic nanodevices
(Royal Society of Chemistry, 2017)In this paper, novel magnetic silica nanocomposites were prepared by anchoring magnetite nanoparticles onto the outer surface of mesoporous SBA-15 silica; the magnetic nanoparticles were prepared by microemulsion and ... -
Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution
(American Chemical Society, 2020)Hydrogen abstraction from ethanol by atomic hydrogen in aqueous solution is studied using two theoretical approaches: the multipath variational transition state theory (MP-VTST) and a path-integral formalism in combination ... -
Exploring the properties of Ag5–TiO2 interfaces: stable surface polaron formation, UV-Vis optical response, and CO2 photoactivation
(Royal Society of Chemistry, 2020)Using a combination of first-principles modelling, X-ray absorption spectroscopy, and diffuse reflectance spectroscopy measurements, we explore the properties of Ag5-modified TiO2 surfaces. A general electron polarization ... -
Some Guidelines for the Synthesis and Melting Characterization of Azide Poly(ethylene glycol) Derivatives
(MDPI, 2020)We provide fundamental guidelines in the form of a tutorial to be taken into account for the preparation and characterization of a specific class of poly(ethylene glycol) (PEG) derivatives, namely azide-terminated PEGs. ...