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151.
Xavier L��pez Pere Mir�� Jorge J. Carb�� Antonio Rodr��guez-Fortea Carles Bo Josep M. Poblet 《Theoretical chemistry accounts》2011,128(4-6):393-404
Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to stress that different techniques have been incorporated to the routine of computation: from the very first Hartree?CFock LCAO-SCF calculation on the decavanadate anion, followed by numerous density functional theory?Cbased studies on increasingly complex systems, also applying correlated ab initio techniques for magnetism and, more recently, using molecular dynamics to analyse properties in liquid media, the information provided by computational chemistry gets more and more relevant. 相似文献
152.
Jorge Mejia Frans Tichelaar Christelle Saout Olivier Toussaint Bernard Masereel Zineb Mekhalif Stéphane Lucas Joseph Delhalle 《Journal of nanoparticle research》2011,13(2):655-667
Multi-walled carbon nanotubes (MWCNTs) were dispersed in water and in a Pluronic F108 solution by four different dispersion
methods (stirring, bath sonication, stirring followed by bath sonication, and sonication probe). The effect of the dispersion
methods were evaluated in terms of the particle size distribution, the agglomerates size, and the exfoliated fraction produced,
as well as in terms of the surface and bulk chemical composition. Energy dispersive X-ray, X-ray photoelectron spectroscopy,
and centrifugal liquid sedimentation techniques were used to characterize pristine MWCNTs and their dispersion. It is shown
that, irrespective of the dispersion methods used, the MWCNTs are strongly wrapped with the biocompatible surfactant Pluronic
F108, thereby modifying the external surface of the MWCNTs. Some shortening of MWCNTs and more wrapping are also observed
when sonication methods are used. These observations raise questions as to the validity of results obtained in toxicology
tests, in vitro and in vivo, were such methods of dispersion procedures are used. 相似文献
153.
Vibha Mishra Rabindranath Mukherjee Jorge Linares Epiphane Codjovi Fran?ois Varret Max Lawson-Daku 《Hyperfine Interactions》2009,188(1-3):71-78
The spin-transition (1A1?5T2) behaviour of a new mononuclear iron(II) compound [FeII(L)3][PF6]2[L = 2-[3-(2′-pyridyl)pyrazole-1-ylmethyl]pyridine] has been investigated by 57Fe Mössbauer spectroscopy. Analysis of the Mössbauer spectra revealed low value of the quadrupole splitting of the high-spin state which reflects iron(II) to be in nearly cubic lattice site. Mössbauer spectra under light show the light-induced excited spin state trapping effect and the observed quadrupole splitting of the metastable high-spin state is found little sensitive to the high-spin fraction value. DFT calculations are in progress to document the almost cubic nature of the ligand-field acting on the iron atom. 相似文献
154.
Multiscale Approach to the Study of the Electronic Properties of Two Thiophene Curcuminoid Molecules
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Alvaro Etcheverry‐Berríos Ignacio Olavarría Dr. Mickael L. Perrin Raúl Díaz‐Torres Domingo Jullian Dr. Ingrid Ponce Dr. José H. Zagal Dr. Jorge Pavez Dr. Sergio O. Vásquez Dr. Herre S. J. van der Zant Dr. Diana Dulić Dr. Núria Aliaga‐Alcalde Dr. Monica Soler 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(36):12808-12818
We studied the electronic and conductance properties of two thiophene–curcuminoid molecules, 2‐thphCCM ( 1 ) and 3‐thphCCM ( 2 ), in which the only structural difference is the position of the sulfur atoms in the thiophene terminal groups. We used electrochemical techniques as well as UV/Vis absorption studies to obtain the values of the HOMO–LUMO band gap energies, showing that molecule 1 has lower values than 2 . Theoretical calculations show the same trend. Self‐assembled monolayers (SAMs) of these molecules were studied by using electrochemistry, showing that the interaction with gold reduces drastically the HOMO–LUMO gap in both molecules to almost the same value. Single‐molecule conductance measurements show that molecule 2 has two different conductance values, whereas molecule 1 exhibits only one. Based on theoretical calculations, we conclude that the lowest conductance value, similar in both molecules, corresponds to a van der Waals interaction between the thiophene ring and the electrodes. The one order of magnitude higher conductance value for molecule 2 corresponds to a coordinate (dative covalent) interaction between the sulfur atoms and the gold electrodes. 相似文献
155.
Structural Effects in Visible‐Light‐Responsive Metal–Organic Frameworks Incorporating ortho‐Fluoroazobenzenes
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Dr. Sonia Castellanos Dr. Alexis Goulet‐Hanssens Fangli Zhao Alla Dikhtiarenko Alexey Pustovarenko Prof. Stefan Hecht Prof. Jorge Gascon Prof. Freek Kapteijn Dr. David Bléger 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(2):746-752
The ability to control the interplay of materials with low‐energy photons is important as visible light offers several appealing features compared to ultraviolet radiation (less damaging, more selective, predominant in the solar spectrum, possibility to increase the penetration depth). Two different metal–organic frameworks (MOFs) were synthesized from the same linker bearing all‐visible ortho‐fluoroazobenzene photoswitches as pendant groups. The MOFs exhibit different architectures that strongly influence the ability of the azobenzenes to isomerize inside the voids. The framework built with Al‐based nodes has congested 1D channels that preclude efficient isomerization. As a result, local light–heat conversion can be used to alter the CO2 adsorption capacity of the material on exposure to green light. The second framework, built with Zr nodes, provides enough room for the photoswitches to isomerize, which leads to a unique bistable photochromic MOF that readily responds to blue and green light. The superiority of green over UV irradiation was additionally demonstrated by reflectance spectroscopy and analysis of digested samples. This material offers promising perspectives for liquid‐phase applications such as light‐controlled catalysis and adsorptive separation. 相似文献
156.
Dendronized Anionic Gold Nanoparticles: Synthesis,Characterization, and Antiviral Activity
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Cornelia E. Peña‐González Pilar García‐Broncano Prof. M. Francesca Ottaviani Dr. Michela Cangiotti Dr. Alberto Fattori Margarita Hierro‐Oliva Prof. M. Luisa González‐Martín Dr. Jorge Pérez‐Serrano Dr. Rafael Gómez Prof. M. Ángeles Muñoz‐Fernández Dr. Javier Sánchez‐Nieves Dr. F. Javier de la Mata 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(9):2987-2999
Anionic carbosilane dendrons decorated with sulfonate functions and one thiol moiety at the focal point have been used to synthesize water‐soluble gold nanoparticles (AuNPs) through the direct reaction of dendrons, gold precursor, and reducing agent in water, and also through a place‐exchange reaction. These nanoparticles have been characterized by NMR spectroscopy, TEM, thermogravimetric analysis, X‐ray photoelectron spectroscopy (XPS), UV/Vis spectroscopy, elemental analysis, and zeta‐potential measurements. The interacting ability of the anionic sulfonate functions was investigated by EPR spectroscopy with copper(II) as a probe. Different structures and conformations of the AuNPs modulate the availability of sulfonate and thiol groups for complexation by copper(II). Toxicity assays of AuNPs showed that those produced through direct reaction were less toxic than those obtained by ligand exchange. Inhibition of HIV‐1 infection was higher in the case of dendronized AuNPs than in dendrons. 相似文献
157.
158.
The determination of the conductivity of a deterministic or stochastic classical system coupled to reservoirs at its ends can in general be mapped onto the problem of computing the stiffness (the ‘energy’ cost of twisting the boundaries) of a quantum-like system. The nature of the coupling to the reservoirs determines the details of the mechanical coupling of the torque at the ends. 相似文献
159.
Cristian Giardinà Jorge Kurchan Frank Redig Kiamars Vafayi 《Journal of statistical physics》2009,135(1):25-55
In the context of Markov processes, both in discrete and continuous setting, we show a general relation between duality functions
and symmetries of the generator. If the generator can be written in the form of a Hamiltonian of a quantum spin system, then
the “hidden” symmetries are easily derived. We illustrate our approach in processes of symmetric exclusion type, in which
the symmetry is of SU(2) type, as well as for the Kipnis-Marchioro-Presutti (KMP) model for which we unveil its SU(1,1) symmetry. The KMP model is in turn an instantaneous thermalization limit of the energy process associated to a large
family of models of interacting diffusions, which we call Brownian energy process (BEP) and which all possess the SU(1,1) symmetry. We treat in details the case where the system is in contact with reservoirs and the dual process becomes absorbing. 相似文献
160.
Leitão Jorge C. Parente Lopes João M. Viana Altmann Eduardo G. 《The European Physical Journal B - Condensed Matter and Complex Systems》2017,90(10):1-10
The European Physical Journal B - A way to make financial models effective is by letting them to represent the so called “fat tails”, i.e., extreme changes in stock prices that are... 相似文献