Search results for " coupling"
showing 10 items of 724 documents
Nuevos materiales moleculares de hierro(II) multipropiedad basados en el fenómeno de transición de espín
2017
En esta Tesis Doctoral se presenta la síntesis y caracterización de una serie de materiales multifuncionales de FeII que tienen como denominador común el fenómeno de transición de espín (TS). El objetivo general es investigar sinergias entre la TS y otra propiedad fisicoquímica mediante el estudio de su estructura molecular y sus propiedades magnéticas y calorimétricas, entre otras. En el Capítulo Uno se exponen los conceptos más relevantes del fenómeno TS en el cual los centros TS experimentan una conversión de espín HS↔LS (HS: estado de espín alto, LS: estado de espín bajo) en respuesta a un estímulo externo tal como temperatura, presión, luz o la presencia de analitos. En particular, una…
Uncertainties on the determination of the strong coupling αs from the energy evolution of jet fragmentation functions at low z
2014
The QCD coupling alpha_s is determined at NLO*+NMLLA accuracy from the comparison of experimental jet data to theoretical predictions of the energy-evolution of the parton-to-hadron fragmentation function moments (multiplicity, peak, width, skewness) at low fractional hadron momentum z. From the existing e+e- and e-p jet data, we obtain alpha_s(m_Z^2) = 0.1195 +/- 0.0021 (exp.) {+0.0015}_{-0.0} (scale) at the Z mass. The uncertainties of the extracted alpha_s value are discussed.
Tridentate C–I⋯O−–N+ halogen bonds
2017
The X-ray structures of the first co-crystals where the three oxygen lone pairs in N-oxides are fully utilized for tridentate C–I⋯O−–N+ halogen bonding with 1,ω-diiodoperfluoroalkanes are reported, studied computationally, and compared with the corresponding silver(I) N-oxide complexes. peerReviewed
Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule-Cavity Systems
2022
The strong light–matter coupling regime, in which excitations of materials hybridize with excitations of confined light modes into polaritons, holds great promise in various areas of science and technology. A key aspect for all applications of polaritonic chemistry is the relaxation into the lower polaritonic states. Polariton relaxation is speculated to involve two separate processes: vibrationally assisted scattering (VAS) and radiative pumping (RP), but the driving forces underlying these two mechanisms are not fully understood. To provide mechanistic insights, we performed multiscale molecular dynamics simulations of tetracene molecules strongly coupled to the confined light modes of an…
Calculation of magnetic coupling constants with hybrid density functionals
2013
The currently available computational methods for the calculation of magnetic coupling constants with density functional theory have been reviewed. These methods include modern approximations to the exchangecorrelation functional, such as hybrid, range-separated and double-hybrid functionals, as well as approaches to treat the severe spin symmetry problems encountered in density functional calculations of magnetic interactions. In addition to the commonly used unrestricted Kohn–Sham formalism, density functional methods based on multireference wave functions and ensemble densities are also discussed. Performance of these models based on various studies has been summarized. The results indic…
Erratum for Piwosz et al., "Light and Primary Production Shape Bacterial Activity and Community Composition of Aerobic Anoxygenic Phototrophic Bacter…
2020
Metabolic coupling between phytoplankton and bacteria determines the fate of dissolved organic carbon in aquatic environments, and yet how changes in the rate of primary production affect the bacterial activity and community composition remains understudied. Here, we experimentally limited the rate of primary production either by lowering light intensity or by adding a photosynthesis inhibitor. The induced decrease had a greater influence on bacterial respiration than on bacterial production and growth rate, especially at an optimal light intensity. This suggests that changes in primary production drive bacterial activity, but the effect on carbon flow may be mitigated by increased bacteria…
Impact of Aortic Stenosis on Myofiber Stress: Translational Application of Left Ventricle-Aortic Coupling Simulation
2020
The severity of aortic stenosis (AS) has traditionally been graded by measuring hemodynamic parameters of transvalvular pressure gradient, ejection jet velocity, or estimating valve orifice area. Recent research has highlighted limitations of these criteria at effectively grading AS in presence of left ventricle (LV) dysfunction. We hypothesized that simulations coupling the aorta and LV could provide meaningful insight into myocardial biomechanical derangements that accompany AS. A realistic finite element model of the human heart with a coupled lumped-parameter circulatory system was used to simulate AS. Finite element analysis was performed with Abaqus FEA. An anisotropic hyperelastic mo…
Slow 0.1 Hz Breathing and Body Posture Induced Perturbations of RRI and Respiratory Signal Complexity and Cardiorespiratory Coupling
2020
Objective: We explored the physiological background of the non-linear operating mode of cardiorespiratory oscillators as the fundamental question of cardiorespiratory homeodynamics and as a prerequisite for the understanding of neurocardiovascular diseases. We investigated 20 healthy human subjects for changes using electrocardiac RR interval (RRI) and respiratory signal (Resp) Detrended Fluctuation Analysis (DFA, α1RRI, α2RRI, α1Resp, α2Resp), Multiple Scaling Entropy (MSERRI1−4, MSERRI5−10, MSEResp1−4, MSEResp5−10), spectral coherence (CohRRI−Resp), cross DFA (ρ1 and ρ2) and cross MSE (XMSE1−4 and XMSE5−10) indices in four physiological conditions: supine with spontaneous breathing, stand…
Prognostic role of tapse to pasp ratio in patients undergoing mitraclip procedure
2021
Producción Científica
Cross-Linked Thiazolidine Network as Support for Palladium: A New Catalyst for Suzuki and Heck Reactions
2015
A thiazolidine-based material was used for the first time as support for palladium. The support was prepared by starting from a highly cross-linked thiazolium-based material, obtained by radical oligomerization of a bisvinylthiazolium dibromide salt in the presence of 3-mercaptopropyl-modified silica SBA-15. Palladium was immobilized by treatment with tetrachloropalladate salt. Reduction with sodium borohydride afforded a thiazolidine-based material that acted as ligands for the Pd species. The thiazolidine-based palladium catalyst was fully characterized and, working in only 0.1 mol% amount, displayed good activity in the Suzuki-Miyaura and in the Heck reactions. Several biphenyl and alken…