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Probabilistic modelling of classical and quantum systems
(2018-06-14)
While probabilistic modelling has been widely used in the last decades, the quantitative prediction in stochastic modelling of real physical problems remains a great challenge and requires sophisticated mathematical models ...
High- fi delity non-adiabatic cutting and stitching of a spin chain via local control
(IOP Publishing, 2018-10-18)
We propose and analyze, focusing on non-adiabatic effects, a technique of manipulating quantum spin systems based on local 'cutting' and 'stitching' of the Heisenberg exchange coupling between the spins. This first operation ...
Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
(MDPI, 2018-09-04)
beta-dicalcium silicate (beta-Ca2SiO4 or beta-C2S in cement chemistry notation) is one of the most important minerals in cement. An improvement of its hydration rate would be the key point for developing environmentally-friendly ...
Atomistic simulations of confined species in 2D nanosructures: clays and C-S-H gel
(2018-07-20)
In this thesis, atomistic simulations have been used to study and predict the properties of molecules and materials. The information provided by the molecular dynamics simulations complements and supports the experiments, ...
First evidence of freezing tolerance in a resurrection plant: insights into molecular mobility and zeaxanthin synthesis in the dark
(Wiley, 2018-01-18)
The photoprotective mechanisms of desiccation tolerance and freezing toler- ance and their relation to molecular mobility (cell vitrification) were assessed in a single model: the exceptional subalpine and resurrection ...
Mid-Chain Radical Migration in the Radical Polymerization of n-Butyl Acrylate
(MDPI, 2018-07)
The occurrence of intramolecular transfer to polymer in the radical polymerization of acrylic monomers has been extensively documented in the literature. Whilst it has been largely assumed that intramolecular transfer to ...
Modern rotational spectroscopy as a versatile tool in chemistry
(2018-06-04)
La espectroscopía de microondas estudia transiciones entre estados rotacionales de moléculas o complejos intermoleculares en fase gas. En esta Tesis Doctoral, ilustramos los diferentes grados de aplicación de la espectroscopía ...
Effect of Different Types of Electrospun Polyamide 6 Nanofibres on the Mechanical Properties of Carbon Fibre/Epoxy Composites
(MDPI, 2018-10-25)
Delamination and brittle matrix fracture have long since been the biggest problems in fibre-reinforced composites. Recently, the incorporation of electrospun nanofibre veils has been shown to be an effective method for ...
Formulation Of Carbopol((R))/Poly(2-ethyl-2-oxazoline)s Mucoadhesive Tablets For Buccal Delivery Of Hydrocortisone
(MDPI, 2018-02-11)
Poly(2-ethyl-2-oxazoline) has become an excellent alternative to the use of poly(ethylene glycol) in pharmaceutical formulations due to its valuable physicochemical and biological properties. This work presents a formulation ...
Immobilization of Polyoxometalates on Tailored Polymeric Surfaces
(MDPI, 2018-03)
Herein we describe the preparation of hybrid polymer-inorganic interfaces by the immobilization of polyoxometalate nanoclusters on functionalized polymer surfaces. The polymeric surfaces were made of polystyrene-b-poly(acrylic ...