Ahmed Dkhissi

  • Citations Per Year
Learn More
An original integrated approach developed within a multiscale strategy, which combines first-principles quantum simulations and kinetic Monte Carlo (KMC), is presented to investigate the atomic layer deposition (ALD) of HfO2 on Si(100) surface. Density functional theory within the hybrid functional is used to determine the detailed physicochemical(More)
In eukaryotic genes, the protein coding sequence is split into several fragments, the exons, separated by noncoding DNA stretches, the introns. Prokaryotes do not have introns in their genomes. We report calculations of the stability domains of actin genes for various organisms in the animal, plant, and fungi kingdoms. Actin genes have been chosen because(More)
We apply our recently developed approach, combining advanced ab initio density functional theory (DFT) methods with a probabilistic kinetic Monte Carlo (KMC) scheme, to quantify the properties of mesoscopic size systems operating in real experimental conditions. The application concerns the investigation of the atomic layer deposition (ALD) of HfO2 film(More)
The optical and redox properties of a series of 3,4-ethylenedioxythiophene oligomers (EDOTn, n=1-4) and their beta,beta'-unsubstituted analogues (Tn, n=1-4) are described. Both series are end capped with phenyl groups to prevent irreversible alpha-coupling reactions during oxidative doping. Absorption and fluorescence spectra of both series reveal a(More)
Newly developed hybrid meta density functionals and density functionals augmented by a classical London dispersion term have been systematically applied for the description of stacking energy and intermolecular distance of thiophene dimer and substituted thiophene dimer. The performance of the various approaches is compared with the benchmark ab-initio(More)
We investigate the conformational changes of the Amyloid β(1-16) peptide induced by moving Zn(2+) ions in the solvent, which we call the electrostatic probe. We use our recently developed approach of static modes which allows treating the flexibility of biological molecules at the atomic scale. Starting from an experimental apostructure, we find that(More)
A combined theoretical and experimental investigation of the electronic structure and optical properties of poly(3-hexylthiophene) (P3HT), poly[3-(4-octylphenyl)thiophene] (POPT) and poly[3-(4-octylphenoxy)thiophene] (POPOT) is reported. In comparison with P3HT, POPT and POPOT exhibit better stabilities and the presence of an oxygen atom and/or a phenyl(More)
Quantum chemical calculations have been carried out on the grafting of chain organosilane compounds on SiO(2)-hydroxylated solid surfaces. It is shown that a single molecule interacting with the surface lies flat to it, inhibiting further homogeneous film growth. This adsorption exhibits two molecule/surface interactions: a covalent bond on one side of the(More)
Monohydrated and dihydrated adenine-thymine base pairs are characterized using metahybrid density functional theory and correlated ab initio approaches. The motivation of this work is twofold. First, the high-level geometries and interaction energies computed for different complexes serve as a reference for the testing of recently developed density(More)
We address some aspects of the thermal denaturation of Y-DNA-the three-way junction-on three different length scales: the effect of chain concentration on the extrinsic melting behaviour within a simple kinetic approach, the exponent of the loop entropy in intrinsic melting as it appears in statistical mechanics models, and the microscopics of stacking(More)
  • 1