Search results for "Faces"
showing 10 items of 3167 documents
Hybrid Quantum Mechanics/Molecular Mechanics Simulations with Two-Dimensional Interpolated Corrections: Application to Enzymatic Processes
2006
Hybrid quantum mechanics/molecular mechanics (QM/MM) techniques are widely used to study chemical reactions in large systems. Because of the computational cost associated with the high dimensionality of these systems, the quantum description is usually restricted to low-level methods, such as semiempirical Hamiltonians. In some cases, the description obtained at this computational level is quite poor and corrections must be considered. We here propose a simple but efficient way to include higher-level corrections to be used in potential energy surface explorations and in the calculation of potentials of mean force. We evaluate a correction energy term as the difference between a high-level …
Colloidal stability of halloysite clay nanotubes
2019
Abstract The colloidal stability of halloysite clay nanotubes dispersion is reviewed showing the strategy and the mechanism to obtain stable systems in water and apolar solvents. The selective modification of halloysite inner/outer surfaces can be achieved by exploiting electrostatic interactions. The adsorption of anionic surfactants onto the halloysite cavity allows generating inorganic cylindrical micelles that can be separated from the solvent. On the other hand, the functionalization of halloysite shell by positively charged surfactants drives to obtain stable water-in-oil emulsions. The interactions with ionic and nonionic polymers alters the dispersability of halloysite due to electr…
Assembly of a planar, tricyclic B4N8 framework with s-indacene structure.
2007
A neutral, formally 16pi-electron, tricyclic tetrahydrazidotetraborane was obtained in a two-step procedure involving self-assembly of a dilithiodiborate with B(4)N(8) framework and subsequent oxidation of the phenylborate moieties to boranes and biphenyl using Fe(II) as an oxidant.
Coherent Manipulation of Polarization in Mixed-Valence Compounds by Electric Pulse via Landau–Zener Transitions
2012
In this contribution, we predict and theoretically investigate the effects of the electric field pulse in mixed valence (MV) dimers. These systems exhibit bistability with a large internal dipole moment mediated by the itinerant electron trapped by the vibronic coupling. In this sense, they are similar to single molecular magnets (SMMs) that are bistable systems possessing large long-living magnetization and exhibiting Landau−Zener (LZ) transitions. We propose a scheme for a controllable LZ tunnelling in MV systems that provides also a possibility to control the dipole moment of a dimeric MV unit. It is supposed that the static electric field initially polarizes the system, and then the uni…
Enhancement of SOD activity in boehmite supported nanoreceptors
2018
The binuclear Cu2+ complex of a pyridinophane polyamine ligand ranking amongst the fastest SOD mimetics so far reported displays a remarkable SOD activity enhancement when grafted to the surface of boehmite (γ-AlO(OH)) nanoparticles (BNPs).
Grafted squaramide monoamine nanoparticles as simple systems for sulfate recognition in pure water.
2012
New simple systems formed by a chain containing a squaramide function and a quaternised amine group attached to boehmite or silica-coated boehmite nanoparticles are able to discriminate anions in pure water.
One-pot preparation of surface modified boehmite nanoparticles with rare-earth cyclen complexes.
2007
We report on the one-pot synthetic procedure of cyclen derivatives bearing three acetate groups attached on boehmite nanoparticles, the complexing capabilities of these inorganic–organic hybrid materials with rare earth cations, and the behaviour as contrast agents or fluorescence probes. Delgado Pinar, Estefania, Estefania.Delgado@uv.es ; Frias Martinez, Juan Carlos, Juan.Frias@uv.es ; Albelda Gimeno, Maria Teresa, Teresa.Albelda@uv.es ; Alarcon Navarro, Javier, Javier.Alarcon@uv.es ; Garcia-España Monsonis, Enrique, Enrique.Garcia-Es@uv.es
A new chromo-fluorogenic probe based on BODIPY for NO2 detection in air
2014
[EN] A novel colorimetric probe for the selective and sensitive detection of NO2 in solution and in air based on a BODIPY core containing an oxime group has been prepared.
First bodipy–DOTA derivatives as probes for bimodal imaging
2010
The synthesis and the photophysical studies of the first bodipy-DOTA and its In(III), Ga(III) and Cu(II) complexes are reported. The introduction of an isothiocyanate handle generates a new bimodal imaging agent capable of both optical and nuclear imaging.
Chromo-fluorogenic BODIPY-complexes for selective detection of V-type nerve agent surrogates
2014
Two new Eu3+ and Au3+ BODIPY-complexes capable of chromofluorogenically detecting micromolar concentrations of V-type nerve agent surrogates by a simple displacement assay are described