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A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
(Royal Society of Chemistry, 2018)
In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic
oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density
functional theory ...
Dominant channels of exciton spin relaxation in photoexcited self-assembled (In,Ga)As quantum dots
(American Physical Society, 2011-04-22)
We present a comprehensive theoretical investigation of spin relaxation processes of excitons in photoexcited self-assembled quantum dots. The exciton spin relaxations are considered between dark- and bright-exciton states ...
Charge control in laterally coupled double quantum dots
(American Physical Society, 2011-07-27)
We investigate the electronic and optical properties of InAs double quantum dots grown on GaAs (001) and laterally aligned along the [110] crystal direction. The emission spectrum has been investigated as a function of a ...
Reactivity and Selectivity of Iminium Organocatalysis Improved by a Protein Host
(Wiley, 2018-09-17)
There has been growing interest in performing organocatalysis within a supramolecular system as a means of controlling reaction reactivity and stereoselectivity. Here, a protein is used as a host for iminium catalysis. A ...
Influence of Polytypism on the Electronic Structure of CdSe/CdS and CdSe/CdSe Core/Shell Nanocrystals
(American Chemical Society, 2017-03)
We address theoretically differences and similarities on the electronic structure of CdSe/CdS dot-in-dot nanocrystals (NCs) with wurtzite/wurtzite (WZ/WZ), zinc-blende/zinc-blende (ZB/ZB) and polytype ZB/WZ crystalline ...
Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level
(Nature Research, 2018)
Mechanism-based glycoside hydrolase inhibitors are carbohydrate analogs that mimic the
natural substrate’s structure. Their covalent bond formation with the glycoside hydrolase
makes these compounds excellent tools for ...
Photoluminescent properties of ZrO2: Tm3+, Tb3+, Eu3+ powdersd-A combined experimental and theoretical study
(Elsevier, 2017-02)
Rare-earth (RE) element-based materials for optical applications have received increasing attention owing to the emission properties of RE ions, which render these materials suitable for use in color displays, lasers, and ...
First nation-wide estimation of tobacco consumption in Spain using wastewater-based epidemiology
(Elsevier, 2020-11-01)
Wastewater-based epidemiology (WBE) has become a very useful tool to monitor a
population’s drug consumption or exposure to environmental and food contaminants. In this
work, WBE has been applied to estimate tobacco ...
The hinge morphology of SnO2 as multifunctional semiconductor: What we can learn from simulations, theory, and experiments
(Elsevier, 2023-06-15)
Our interaction with materials occurs through their surfaces whose properties are strongly dependent on morphology, structure, and atomic arrangement. Unfortunately, obtaining a detailed correlation between the surface ...
Palladium doping of In2O3 towards a general and selective catalytic hydrogenation of amides to amines and alcohols
(Royal Society of Chemistry, 2019-11)
Herein, the first general heterogeneous catalytic protocol for the hydrogenation of primary, secondary and tertiary amides to their corresponding amines and alcohols is described. Advantageously, this catalytic protocol ...