Search results for "Dynamic"
showing 10 items of 12329 documents
Calculation of the relative basicities of methylamines in solution
1990
Abstract The relative basicities in solution of the methylamines have been calculated using the model of Miertus, Scrocco and Tomasi to describe the solvent effect. The surface of the cavity is defined with the GEPOL method. The ab initio calculations have been performed using a 4-31G basis set. The relative order is reproduced using a combination of the gas-phase proton affinities obtained with quantum-mechanical methods by Eades, Weil, Dixon and Douglass and the solvation values obtained by us. The results seem to point out that the irregular order is not due to solvent but to basis-set effects.
Halogen-containing BODIPY derivatives for photodynamic therapy
2019
Abstract Two iodinated (1 and 2) and two brominated (3 and 4) BODIPY-based photosensitizers are prepared and characterized using slightly modified synthetic procedures previously described. 1–4 present intense absorption bands in the 510–540 nm interval and very weak emissions due to the presence of halogen atoms in their structure. Irradiation of aqueous solutions of 1–4 with visible light (wavelength > 475 nm) induce the generation of singlet oxygen with quantum yields of ca. 0.62–0.66 for the photosensitizers containing iodine atoms (1 and 2) and of ca. 0.16–0.21 for the brominated counterparts (3 and 4). In vitro studies carried out with HeLa, SCC-13 and HaCaT cell lines and the four ph…
Thermodynamics of titanium and vanadium reduction in non-aqueous environment calculated at various levels of theory.
2012
Reduction of titanium and vanadium compounds is a process accompanying the activation of coordinative olefin polymerization catalysts. Four density functional theory (DFT) functionals, coupled cluster with single, double, and perturbative triple excitations method CCSD(T) as well as complete active-space second-order perturbation theory method CASPT2 with a complete active-space self-consistent field CASSCF reference wave function were applied to investigate the thermodynamics of titanium and vanadium reduction. The performance of these theoretical methods was assessed and compared with experimental values. The calculations indicate that vanadium(IV) chloride is more easily reduced by trime…
Experimental virus evolution reveals a role of plant microtubule dynamics and TORTIFOLIA1/SPIRAL2 in RNA trafficking.
2014
1 tabla y 2 figuras
A funerary perspective on the Bell Beaker period in the Wester Mediterranean Reading the social context of individual burials at La Vital (Gandia, Va…
2013
[EN] The discussion about social dynamics in recent Pre- history is supported by the study of funerary practices. The presence and significance of individual and collec- tive burials in Final Neolithic/Chalcolithic societies in the southeast of the Iberian Peninsula provides new evi- dence for the debate concerning the emergence of social inequalities in this region. Our contribution is based on the recent discovery and excavation of several individual pit burials in domestic contexts at the site of La Vital (Gandía, Valencia). The particularities of the identified burials (different ritual episodes) and their content (Bell Beaker pottery, metal objects, animal offerings) together with an …
A bottom-up harmonized energy-environmental models for europe (BOHEEME): A case study on the thermal insulation of the EU-28 building stock
2021
Abstract The paper presents a methodological approach, called “BOttom-up Harmonized Energy-Environmental Models for Europe” (BOHEEME), that combines bottom-up modeling, energy dynamic simulation, and life cycle assessment for evaluating and comparing the energy and environmental effects of different renovation strategies of the residential EU building stocks, from micro to the macro level. The study defines 672 building models representative of the residential EU-28 building stocks built before 2010, called archetypes, and the improvement of their envelope, applying different insulation materials from a traditional one to bio-based materials and studying their environmental effects via LCA.…
Influence of annealing atmosphere on photoelectrochemical response of TiO2 nanotubes anodized under controlled hydrodynamic conditions
2021
[EN] The influence of three annealing atmospheres (air, nitrogen and argon) and the use of controlled hydrodynamic conditions (from 0 to 5000 rpm) on morphological, structural, chemical and photoelectrochemical properties of TiO2 nanotubes have been evaluated. For this purpose, different characterization techniques have been used: Field Emission Scanning Electron Microscopy, Raman Confocal Laser Spectroscopy, X-Ray Diffraction, X-Ray Photoelectron Spectroscopy, Incident Photon-to-electron Conversion Efficiency measurements, ultraviolet-visible absorption spectra, Mott-Schottky analysis and photoelectrochemical water splitting tests. According to the results, it can be concluded that both hy…
Temperature at Small Scales: A Lower Limit for a Thermodynamic Description
2011
We analyze the concept of equilibrium temperature in a set of interacting argon atoms, confined in a nanostructure, a zeolite with an intricate distribution of channels through which the atoms may move. The temperature is computed following two procedures: by averaging over the kinetic energy of the particles and over the forces acting on them. It is shown that for external surfaces and for regions which do not fall under the whole pattern of potential energy distribution, smaller than a quarter of a crystal unit cell, both temperatures, kinetic and configurational, show significant differences. The configurational temperature accounts for the different interactions on the particles in the …
Application of SQMFF Vibrational Calculations to Transition States: DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermoly…
1998
DFT including nonlocal corrections and ab initio calculations at MP2 and MP4 levels of theory have been performed in order to provide information concerning the mechanism of the rate limiting step of the thermal decomposition of methyl azide and ethyl azide. The chemically interesting points of the ground-state potential energy surface have been fully optimized, and a detailed normal-mode analysis for the reagents and the transition states is presented. The well-established scaled quantum mechanical force field method has been used to obtain reliable vibrational frequencies for these molecular structures. The force fields of transition states have been modified by using the scale factors co…
Anomalies in the temperature dependence of the 1.2-? absorption of liquid water
1975
The weakly absorbed 1.2-μ combination band of water was accurately studied as a function of temperature, in both its profile and first derivative, to obtain information on the bulk properties of liquid water. Arrhenius plots of integrated component intensity ratios showed well aligned experimental points, except for a neatly defined break occurring in the 30 to 40°C temperature interval for pure water A similar break, shifted by some 18°C towards lower temperature, was found in the case of 1M NaClO4 aqueous solutions. The breaks are tentatively assumed to result from abrupt though subtle changes involving low-frequency modes. This tentative, assumption appears independent of specific models…