• 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 

  Baranowska, Angelika; Fernández Rodríguez, Berta; Sadlej, Andrzej J. (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 

  Vargas Osorio, Zulema; González Gómez, Manuel Antonio; Piñeiro Redondo, Yolanda; Vázquez Vázquez, Carlos; Rodríguez Abreu, Carlos; López Quintela, Manuel Arturo; Rivas Rey, José (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 

  Kannath, Suraj; Adamczyk, Paweł; Ferro Costas, David; Fernández Ramos, Antonio; Major, Dan Thomas; Dybała-Defratyka, Agnieszka (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 

  López Caballero, Patricia; Ramallo López, José Martín; Giovanetti, Lisandro J.; Buceta Fernández, David; Miret Artés, Salvador; López Quintela, Manuel Arturo; Requejo, Félix G.; Lara Castells, María Pilar de (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 

  González Fernández, Daniel; Torneiro Abuín, Mercedes; Lazzari, Massimo (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. ...

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