Search results for "coq"
showing 10 items of 41 documents
Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states
2021
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive resource scaling. The Variational Quantum Deflation (VQD) is an extension of the quantum-classical Variational Quantum Eigensolver (VQE) algorithm for calculating electronic excited state energies, and has the potential to address some of these scaling challenges using quantum computers. However, quantum computers available in the near term can only support a limited number of quantum circuit operations, so reducing the quantum computational cost in VQD methods is critical to their realisation. In…
Combined Theoretical and Experimental Study of the Photophysics of Asulam
2013
The photophysics of the neutral molecular form of the herbicide asulam has been described in a joint experimental and theoretical, at the CASPT2 level, study. The unique π → π* aromatic electronic transition (f, ca. 0.5) shows a weak red-shift as the polarity of the solvent is increased, whereas the fluorescence band undergoes larger red-shifts. Solvatochromic data point to higher dipole moment in the excited state than in the ground state (μ(g)μ(e)). The observed increase in pKa in the excited state (pKa* - pKa, ca. 3) is consistent with the results of the Kamlet-Abboud-Taft and Catalán et al. multiparametric approaches. Fluorescence quantum yield varies with the solvent, higher in water (…
Clinical Pocketbook of Melatonin and CoQ10 in Male Infertility
2023
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How important is roaming in the photodegradation of nitrobenzene?
2020
At low excitation energies nitrobenzene photoreleases NO with low translational and rotational energy, while at higher excitation energies NO is photoreleased with both low and high translational and rotational energy. The fast products are formed through a singlet-triplet crossing (STC) region featuring an oxaziridine ring, while a ground state roaming mechanism was suggested to produce the slow molecules. Computing translational and rotational energies performing CASSCF classical dynamics, we here prove how the same oxaziridine STC can account for both fast and slow photoproducts, depending on the region of the seam through which the ground state is populated. A roaming-type STC/CI has al…
Sensing of the Molecular Spin in Spin-Crossover Nanoparticles with Micromechanical Resonators
2019
In the past years, the use of highly sensitive silicon microelectromechanical cantilevers has been proposed as a tool to characterize the spin-crossover phenomenon by employing fast optical readout of the motion. In this work, Fe II -based spin-crossover nanoparticles of the well-known [Fe(Htrz) 2 (trz)](BF 4 ) complex wrapped with thin silica shells of different sizes will be studied by means of silicon microresonators. The silica shell will enhance its chemical stability, whereas the low thickness will allow a proper mechanical coupling between the cantilever and the spin-crossover core. To maximize the sensing of the spin-crossover phenomena, different cantilever geometries and flexural…
Incorporation of potassium halides in the mechanosynthesis of inorganic perovskites: feasibility and limitations of ion-replacement and trap passivat…
2018
Potassium halides (KX; X = I, Br, or Cl) were incorporated as partial replacements of CsBr in the mechanosynthesis of CsPbBr3. This led to partial substitution of both monovalent ions forming mixed Cs1−xKxPbBr3−yXy perovskites. Longer photoluminescence lifetimes were also observed, possibly linked to the formation of a non-perovskite KPb2X5 passivating layer.
Robustness of Empirical Vibration Correlation Techniques for Predicting the Instability of Unstiffened Cylindrical Composite Shells in Axial Compress…
2020
Thin-walled carbon fiber reinforced plastic (CFRP) shells are increasingly used in aerospace industry. Such shells are prone to the loss of stability under compressive loads. Furthermore, the instability onset of monocoque shells exhibits a pronounced imperfection sensitivity. The vibration correlation technique (VCT) is being developed as a nondestructive test method for evaluation of the buckling load of the shells. In this study, accuracy and robustness of an existing and a modified VCT method are evaluated. With this aim, more than 20 thin-walled unstiffened CFRP shells have been produced and tested. The results obtained suggest that the vibration response under loads exceeding 0.25 of …
Valorisation of a former eponymous site: Eger-Kőporos in the Middle and Upper Palaeolithic of Northern Hungary
2012
Resume Une nouvelle analyse complete du materiel archeologique du site en plein air de Kőporos (pres d’Eger, Nord-est de la Hongrie), provenant de differentes fouilles (y compris les fouilles que nous avons realisees recemment) et de ramassages des amateurs, nous permet de formuler l’hypothese de plusieurs occupations successives et distinctes dans l’espace de ce site, considere comme eponyme pour un facies particulier du Mesolithique. Ces occupations se repartissent sur une echelle chronologique couvrant la fin du Paleolithique moyen (le Micoquien et deux facies du Mousterien) et la premiere moitie du Paleolithique superieur (industrie macrolaminaire du Paleolithique superieur initial, le …
Photoinduced Formation Mechanism of the Thymine−Thymine (6−4) Adduct
2013
The photoinduced mechanism leading to the formation of the thymine-thymine (6-4) photolesion has been studied by using the CASPT2//CASSCF approach over a dinucleotide model in vacuo. Following light absorption, localization of the excitation on a single thymine leads to fast singlet-triplet crossing that populates the triplet (3)(nπ*) state of thymine. This state, displaying an elongated C(4)═O bond, triggers (6-4) dimer formation by reaction with the C(5)═C(6) double bond of the adjacent thymine, followed by a second intersystem crossing, which acts as a gate between the excited state of the reactant and the ground state of the photoproduct. The requirement of localized excitation on just …
Two-step nilpotent Leibniz algebras
2022
In this paper we give a complete classification of two-step nilpotent Leibniz algebras in terms of Kronecker modules associated with pairs of bilinear forms. In particular, we describe the complex and the real case of the indecomposable Heisenberg Leibniz algebras as a generalization of the classical $(2n+1)-$dimensional Heisenberg Lie algebra $\mathfrak{h}_{2n+1}$. Then we use the Leibniz algebras - Lie local racks correspondence proposed by S. Covez to show that nilpotent real Leibniz algebras have always a global integration. As an application, we integrate the indecomposable nilpotent real Leibniz algebras with one-dimensional commutator ideal. We also show that every Lie quandle integr…