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91.
Gonzalo Angulo Dr. Jakob Grilj Eric Vauthey Prof. Luis Serrano‐Andrés Prof. Òscar Rubio‐Pons Dr. Patrice Jacques Prof. 《Chemphyschem》2010,11(2):480-488
The experimental ultrafast photophysics of thioxanthone in several aprotic organic solvents at room temperature is presented, measured using femtosecond transient absorption together with high‐level ab initio CASPT2 calculations of the singlet‐ and triplet‐state manifolds in the gas phase, including computed state minima and conical intersections, transition energies, oscillator strengths, and spin–orbit coupling terms. The initially populated singlet ππ* state is shown to decay through internal conversion and intersystem crossing processes via intermediate nπ* singlet and triplet states, respectively. Two easily accessible conical intersections explain the favorable internal conversion rates and low fluorescence quantum yields in nonpolar media. The presence of a singlet–triplet crossing near the singlet ππ* minimum and the large spin–orbit coupling terms also rationalize the high intersystem crossing rates. A phenomenological kinetic scheme is proposed that accounts for the decrease in internal conversion and intersystem crossing (i.e. the very large experimental crescendo of the fluorescence quantum yield) with the increase of solvent polarity. 相似文献
92.
Anna Fàbregas-Fernández Encarna García-Montoya Pilar Pérez-Lozano Josep M. Suñé-Negre Josep Ramon Ticó Montserrat Miñarro 《Accreditation and quality assurance》2010,15(5):297-304
There is currently no universal or standardized quality system for the recognition of excellence of a research center. Knowledge
and competence may not be enough in the current rapidly changing world in which high productivity and continuous improvement
are essential. The purpose of this study was to assess the impacts of implementing the ISO9001:2000:2000 standard in an academic
research center dedicated to R+D+I (research, development and innovation) in the pharmaceutical industry. The article describes
the stages we followed to implement the ISO9001:2000 system, which was achieved by integrating it into the previous regulatory
system of GMP (Good Manufacturing Practices). As a result of implementing ISO9001:2000, the center has seen distinct improvements,
such as fewer errors in project documentation, improved assessment of customer satisfaction, and the effective implementation
of periodic plans, e.g., in calibration, preventive maintenance, and investments. Overall, ISO9001:2000 implementation has
been beneficial for the organization and could be applied to other research centers. 相似文献
93.
Ramon Carbó-Dorca 《Journal of mathematical chemistry》2010,47(1):331-344
Complete matrix sums and inward products are employed within vector spaces to define a generalized scalar product, searching
at the same time for coherent definitions with the related general order norms. The theoretical background developed in this
way permits to connect such mathematical constructs with quantum similarity and QSPR. 相似文献
94.
In this work, we present a stabilized formulation to solve the inductionless magnetohydrodynamic (MHD) problem using the finite element (FE) method. The MHD problem couples the Navier–Stokes equations and a Darcy-type system for the electric potential via Lorentz’s force in the momentum equation of the Navier–Stokes equations and the currents generated by the moving fluid in Ohm’s law. The key feature of the FE formulation resides in the design of the stabilization terms, which serve several purposes. First, the formulation is suitable for convection dominated flows. Second, there is no need to use interpolation spaces constrained to a compatibility condition in both sub-problems and therefore, equal-order interpolation spaces can be used for all the unknowns. Finally, this formulation leads to a coupled linear system; this monolithic approach is effective, since the coupling can be dealt by effective preconditioning and iterative solvers that allows to deal with high Hartmann numbers. 相似文献
95.
96.
Tiffany G. Chan Carmen L. Ruehl Sophie V. Morse Michelle Simon Viktoria Rakers Helena Watts Francesco A. Aprile James J. Choi Ramon Vilar 《Chemical science》2021,12(27):9485
One of the key hallmarks of Alzheimer''s disease is the aggregation of the amyloid-β peptide to form fibrils. Consequently, there has been great interest in studying molecules that can disrupt amyloid-β aggregation. While a handful of molecules have been shown to inhibit amyloid-β aggregation in vitro, there remains a lack of in vivo data reported due to their inability to cross the blood–brain barrier. Here, we investigate a series of new metal complexes for their ability to inhibit amyloid-β aggregation in vitro. We demonstrate that octahedral cobalt complexes with polyaromatic ligands have high inhibitory activity thanks to their dual binding mode involving π–π stacking and metal coordination to amyloid-β (confirmed via a range of spectroscopic and biophysical techniques). In addition to their high activity, these complexes are not cytotoxic to human neuroblastoma cells. Finally, we report for the first time that these metal complexes can be safely delivered across the blood–brain barrier to specific locations in the brains of mice using focused ultrasound.We report a series of non-toxic cobalt(iii) complexes which inhibit Aβ peptide aggregation in vitro; these complexes can be safely delivered across the blood–brain barrier in mice using focused ultrasound. 相似文献
97.
Yoav D. Livney Ory Ramon Ellina Kesselman Uri Cogan Shimon Mizrahi Yachin Cohen 《Journal of Polymer Science.Polymer Physics》2001,39(22):2740-2750
The swelling of dextran gels (Sephadex) in salt solutions with a water activity of 0.937, compared with the swelling in pure water, exhibited anion specificity as evidenced by an increased swelling ratio in the following order: Na2SO4 < H2O < NaCl < NaSCN. The swelling ratio showed a good linear correlation with the osmotic pressure of dextran (500 kD) in these solutions. The salt‐concentration difference (imbalance) between the polymer‐solution side of the membrane and the polymer‐free permeate side during the osmotic‐pressure measurements positively correlated with the effect of the salt on the polymer osmotic pressure. These phenomena conform to Hofmeister‐type (or lyotropic) behavior. The diminishing augmentation of dextran osmotic pressure and the change in the salt‐concentration imbalance with rising NaSCN concentration imply a positive preferential interaction and adsorption of the salt onto the polymer. © 2001 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 39: 2740–2750, 2001 相似文献
98.
99.
Ruthenium complexes catalyze the oxidation of alcohols to the corresponding ketones or aldehydes when Ca(OCl)2 or NaIO4 are used as oxygen donors in the presence of water (5–10 equiv.). The reactions take place at room temperature affording products in yields of 45–80%. 相似文献
100.
Design of an active suspension to suppress the horizontal vibrations of a spray boom 总被引:3,自引:0,他引:3
Spray-boom vibrations are one of the main causes of a non-homogeneous distribution of agro-chemicals. Yawing and jolting motions of the boom are most critical. A horizontal active suspension, reducing yawing and jolting is designed. The use of special and consequently expensive equipment hampers the breakthrough of active suspensions. Therefore the proposed active suspension is built from standard hydraulic equipment, suited for mobile applications. Coulomb friction and asymmetric behaviour introduces considerable non-linearities, complicating the derivation of a linear model and controller design. It is explained how to identify a model, approximating in the best-possible way the general linear behaviour of the system. By the H∞ methodology and an iterative procedure, introduced in this paper, non-linearities are taken into account in the controller design without increasing the controller dimensions. The resulting controller is stable and shows good performance. 相似文献