Browsing QF-Artigos by Title
Now showing items 71-90 of 108
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Observation of nuclear-spin Seebeck effect
(Nature Publishing Group, 2021)Thermoelectric effects have been applied to power generators and temperature sensors that convert waste heat into electricity. The effects, however, have been limited to electrons to occur, and inevitably disappear at low ... -
On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems
(American Chemical Society, 2018-08-17)Stacking interactions have been evaluated, employing computational methods, in dimers formed by analogous aliphatic and aromatic species of increasing size. Changes in stability as the systems become larger are mostly ... -
Orbital, charge, and spin couplings in Ru 25+O9 dimers of Ba3CoRu2O9
(APS Physics, 2012)e magnetic, transport, and structural properties of cold-pressed Ba3CoRu2O9 show (i) an antiferromagnetic transition, (ii) a semiconductor-semiconductor electronic transition where the resistivity is dominated by the ... -
Oxygen vacancies in strained SrTiO 3 thin films: Formation enthalpy and manipulation
(APS Physics, 2017)We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO 3 , under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at ... -
Paramagnetic epoxy resin
(Budapest University of Technology, 2017)This work illustrates that macrocycles can be used as crosslinking agents for curing epoxy resins, provided that they have appropriate organic functionalities. As macrocycles can complex metal ions in their structure, ... -
Photoinduced Proton and Charge Transfer in 2‑(2′- Hydroxyphenyl)imidazo[4,5‑b]pyridine
(American Chemical Society, 2013)This paper deals with the interplay between solvent properties and isomerism of 2-(2′-hydroxyphenyl)imidazo[4,5-b]pyridine (1), and the proton and charge-transfer processes that the different isomers undergo in the ... -
Photophysical study of Thioflavin T as fluorescence marker of amyloid fibrils
(Elsevier, 2014)Thioflavin T is a highly sensitive fluorescent marker of amyloid fibrils that has been widely used for in vitro biomedical assays. However, neither its complex photophysical behavior nor its binding mode to amyloid fibrils ... -
Polymer assisted deposition of epitaxial oxide thin films
(Royal Society of Chemistry, 2018)Chemical solution methods for thin-film deposition constitute an affordable alternative to high-vacuum physical technologies, like Sputtering, Pulsed Laser Deposition (PLD) or Molecular Beam Epitaxy (MBE). Particularly, ... -
Polymeric Helical Structures à la Carte by Rational Design of Monomers
(American Chemical Society, 2020)Preparation of helical structures à la carte by monomer design of dynamic helical polymers such as poly(phenylacetylene)s (PPAs) is a difficult task due to conformational freedom of the polyene backbone. Herein, we study ... -
Predicting the Helical Sense of Poly(phenylacetylene)s from their Electron Circular Dichroism Spectra
(Wiley, 2018)The calculated ECD spectrum (time‐dependent density functional theory TD‐DFT) for small oligomers of polyphenylacetylenes (PPAs) show a very good match with the experimental spectra of the PPA polymers, particularly with ... -
Quantification of the interfacial and bulk contributions to the longitudinal spin Seebeck effect
(AIP Publishing, 2021)We report the disentanglement of bulk and interfacial contributions to the thermally excited magnon spin current in the spin Seebeck effect under static heating. For this purpose, we have studied the dependence of the ... -
Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides
(American Chemical Society, 2018-12-11)The viability of using [n]-cycloparaphenylenes (CPPs) of different sizes to encapsulate diquat (DQ) pesticide molecules has been tested analyzing the origin of the host–guest interactions stabilizing the complex. This ... -
Relaxation Dynamics in Polyethylene Glycol/Modified Hydrotalcite Nanocomposites
(MDPI, 2018)Polyethylene glycol-based nanocomposites containing an organo-modified hydrotalcite with loadings ranging from 0.5 to 5 wt.% were prepared by melt mixing performed just above the melting point of the polymer matrix. In ... -
Reply to the ‘Comment on “Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature”’ by D. Heard, R. Shannon, J. Gomez Martin, R. Caravan, M. Blitz, J. Plane, M. Antiñolo, M. Agundez, E. Jimenez, B. Ballesteros, A. Canosa, G. El Dib, J. Albaladejo and J. Cernicharo, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04561A
(Royal Society of Chemistry, 2018-02-22)In this Reply we answer the two main arguments raised in the Comment. The first argument is related to the binding energy of the methanol dimer and its influence on the dimerization rate constant. We show that the dimerization ... -
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 ... -
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. ... -
Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations
(Frontiers Media, 2019)We present Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF), an automated methodology for the generation of global potential energy surfaces (PES), molecular properties surfaces, e.g., dipole, polarizabilities, etc. ... -
Spectroscopic characterization of mitochondrial G-quadruplexes
(MDPI, 2022)Guanine quadruplexes (G4s) are highly polymorphic four-stranded structures formed within guanine-rich DNA and RNA sequences that play a crucial role in biological processes. The recent discovery of the first G4 structures ... -
A standard structure for bile acids and derivatives
(MDPI, 2018)The crystal structures of two ester compounds (a monomer in its methyl ester form,with anamino isophthalic group, and a dimer in which the two steroid units are linked by a urea bridgerecrystallized from ethyl acetate/methanol) ... -
Strain-induced enhancement of the thermoelectric power in thin films of hole-doped La2NiO4+δ
(AIP Publishing, 2013)We propose a novel route for optimizing the thermoelectric power of a polaronic conductor, independent of its electronic conductivity. This mechanism is exemplified here in thin-films of La2NiO4+δ. Tensile stress induced ...