Search results for "ENERGIES"
showing 10 items of 168 documents
Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase
2020
The design of biocatalysts is a goal to improve the rate, selectivity and environmental friendship of chemical processes in biotechnology. In this regard, the use of computational techniques has provided valuable assistance in the design of enzymes with remarkable catalytic activity. In this paper, hybrid QM/MM simulations have allowed getting an insight into the mechanism of a promiscuous aldoxime dehydratase (OxdA) for the Kemp elimination. We first demonstrate that, based on the use of linear response approximation (LRA) methods, the lowest energy electronic state of the benzisoxazole placed in the active sit of OxdA corresponds to a singlet state, being the triplet and the quintet state…
Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.
2021
The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…
l-Arabinose Conformers Adsorption on Ruthenium Surfaces: A DFT Study
2012
Adsorption of 5 L-arabinose tautomers – one acyclic and four cyclic (α and β, pyranose and furanose) species – on a ruthenium surface was studied as a precursor-process of the, nowadays more and more, industrially important sugar catalytic hydrogenation on metal surfaces in water medium. The study was mostly referred to a 37-atom metal catalyst fragment, even though border-effects on the adsorption processes were also checked employing a 61-atom metal fragment. In order to figure out conformational effects on the title process the tautomer flexibility was, at first, investigated by the genetic-algorithm based code Balloon, considering the conformational spaces of the different aquo tautomer…
Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide
2020
The hydrazide-hydrazone forms inverse dimers via hydrogen bonding, but its conformation is defined by the presence of an intramolecular chalcogen bond. Electrostatic forces dominate in the crystal packing and give rise to a layered supramolecular structure.
Origin of the large spectral shift in electroluminescence in a blue light emitting cationic iridium(III) complex
2007
A new, but archetypal compound [ Ir( ppy- F-2) (2)Me(4)phen] PF6, where ppy- F2 is 2-(2',4'- fluorophenyl) pyridine and Me(4)phen is 3,4,7,8- tetramethyl- 1,10- phenanthroline, was synthesized and used to prepare a solid-state light-emitting electrochemical cell (LEEC). This complex emits blue light with a maximum at 476 nm when photoexcited in a thin film, with a photoluminescence quantum yield of 52%. It yields an efficient single-component solid-state electroluminescence device with a current efficiency reaching 5.5 cd A(-1) and a maximum power efficiency of 5.8 Lm Watt(-1). However, the electroluminescence spectrum is shifted with respect to the photoluminescence spectrum by 80 nm resul…
Isospin symmetry in $B(E2)$ values: Coulomb excitation study of ${}^{21}$Mg
2018
The $T_z$~=~$-\frac{3}{2}$ nucleus ${}^{21}$Mg has been studied by Coulomb excitation on ${}^{196}$Pt and ${}^{110}$Pd targets. A 205.6(1)-keV $\gamma$-ray transition resulting from the Coulomb excitation of the $\frac{5}{2}^+$ ground state to the first excited $\frac{1}{2}^+$ state in ${}^{21}$Mg was observed for the first time. Coulomb excitation cross-section measurements with both targets and a measurement of the half-life of the $\frac{1}{2}^+$ state yield an adopted value of $B(E2;\frac{5}{2}^+\rightarrow\frac{1}{2}^+)$~=~13.3(4)~W.u. A new excited state at 1672(1)~keV with tentative $\frac{9}{2}^+$ assignment was also identified in ${}^{21}$Mg. This work demonstrates large difference…
Il caso Nicastri e il "sistema criminale" delle energie rinnovabili
2016
Il capitolo mette a fuoco il problematico concetto di «impresa mafiosa» studiando il caso del gruppo imprenditoriale Nicastri e la rete criminale che coinvolge politici, mafiosi, burocrati, imprese e mediatori nell'ambito delle energie alternative. This chapter focuses on the problematic concept of 'mafia enterprise' by studying the case of the entrepreneurial group Nicastri and the criminal network involving politicians, mafiosi, bureaucrats, businesses and mediators in the field of alternative energies.
Strategy for Energy System Integration
2023
El documento ha recibido ayuda de la Cátedra UNESCO 2023 de la Universitat de València. In this publication I discuss the European Commission's Strategy for Energy System Integration in the framework of the European Green Deal.
Pràctiques "energies renovables i el seu condicionament"
2019
Aquest document ha rebut l'ajut del Servei de Política Lingüística de la Universitat de València per a la correcció de materials docents en valencià. En aquest document es presenten diferents pràctiques docents en el camp de les energies renovables i, en concret, en el camp de l'energia solar tèrmica de baixa temperatura i la energia solar fotovoltaica.
Features of W production in p-p, p-Pb and Pb-Pb collisions
2017
We consider the production of inclusive W bosons in variety of high-energy hadronic collisions: p--p, p--$\overline{\rm p}$, p--Pb, and Pb--Pb. In particular, we focus on the resulting distributions of charged leptons from W decay that can be measured with relatively low backgrounds. The leading-order expressions within the collinearly factorized QCD indicate that the center-of-mass energy dependence at forward/backward rapidities should be well approximated by a simple power law. The scaling exponent is related to the small-$x$ behaviour of the quark distributions, which is largely driven by the parton evolution. An interesting consequence is the simple scaling law for the lepton charge as…