Institution
Tunis University
Education•Tunis, Tunisia•
About: Tunis University is a education organization based out in Tunis, Tunisia. It is known for research contribution in the topics: Population & Thin film. The organization has 11745 authors who have published 15400 publications receiving 154900 citations. The organization is also known as: University of Tunis & UT.
Topics: Population, Thin film, Band gap, Nonlinear system, Cluster analysis
Papers published on a yearly basis
Papers
More filters
••
TL;DR: This work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes.
Abstract: We closely compare the accuracy of multidimensional potential energy surfaces (PESs) generated by the recently developed explicitly correlated coupled cluster (CCSD(T)-F12) methods in connection with the cc-pVXZ-F12 (X = D, T) and aug-cc-pVTZ basis sets and those deduced using the well-established orbital-based coupled cluster techniques employing correlation consistent atomic basis sets (aug-cc-pVXZ, X = T, Q, 5) and extrapolated to the complete basis set (CBS) limit. This work is performed on the benchmark rare gas-hydrogen halide interaction (HCl-He) system. These PESs are then incorporated into quantum close-coupling scattering dynamical calculations in order to check the impact of the accuracy of the PES on the scattering calculations. For this system, we deduced inelastic collisional data including (de-)excitation collisional and pressure broadening cross sections. Our work shows that the CCSD(T)-F12/aug-cc-pVTZ PES describes correctly the repulsive wall, the van der Waals minimum and long range internuclear distances whereas cc-pVXZ-F12 (X = D,T) basis sets are not diffuse enough for that purposes. Interestingly, the collision cross sections deduced from the CCSD(T)-F12/aug-cc-pVTZ PES are in excellent agreement with those obtained with CCSD(T)/CBS methodology. The position of the resonances and the general shape of these cross sections almost coincide. Since the cost of the electronic structure computations is reduced by several orders of magnitude when using CCSD(T)-F12/aug-cc-pVTZ compared to CCSD(T)/CBS methodology, this approach can be recommended as an alternative for generation of PESs of molecular clusters and for the interpretation of accurate scattering experiments as well as for a wide production of collisional data to be included in astrophysical and atmospherical models.
67 citations
••
TL;DR: In this article, a 1% Ce-TiO 2 catalyst was used for textile wastewater photocatalytic degradation in presence of H 2 O 2, which achieved a 40% and 55% of TOC and color conversion, respectively.
67 citations
••
TL;DR: It is shown how the definitions generalize themselves, and that the equivalence between conditional non-interactivity and conditional doxastic independence still has the equivalent in the marginal case.
67 citations
••
TL;DR: In this paper, an experimental study was carried out to evaluate the performance of a Helical Savonius water rotor in an irrigation channel, and a new deflector system design was proposed.
67 citations
••
TL;DR: The simulation results show that the release of the drug near a cell membrane model is favored, opening the way to a natural drug nanocapsule.
Abstract: Molecular dynamics simulations have been investigated to study the interactions between single-wall carbon nanotubes and an anticancer agent Pt complex (Cisplatin). The optimized diameter of the vector system has been determined to encapsulate in the best conditions the drug molecules. The simulation results show also that several drug molecules can be adsorbed inside the nanotubes, leading to an increased confinement time. Moreover, our simulations show that the release of the drug near a cell membrane model is favored, opening the way to a natural drug nanocapsule.
67 citations
Authors
Showing all 11809 results
Name | H-index | Papers | Citations |
---|---|---|---|
Walid Saad | 85 | 749 | 30499 |
Alexandre Mebazaa | 83 | 716 | 39967 |
Albert Y. Zomaya | 75 | 946 | 24637 |
Anis Larbi | 67 | 259 | 15984 |
Carmen Torres | 64 | 461 | 15416 |
Chedly Abdelly | 60 | 429 | 14181 |
Hans R. Kricheldorf | 57 | 825 | 18670 |
Mohamed Benbouzid | 51 | 492 | 12164 |
Enrique Monte | 48 | 118 | 7868 |
Fayçal Hentati | 47 | 153 | 10376 |
A. D. Roses | 45 | 120 | 24719 |
Laurent Nahon | 45 | 205 | 6252 |
Bessem Samet | 45 | 308 | 7151 |
Maxim Avdeev | 42 | 526 | 8673 |
Abdellatif Boudabous | 40 | 174 | 5605 |