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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 report a detailed quantum-chemical characterization of the electronic and optical properties of polyfluorene chains and compare them to those in copolymers containing alternating fluorene and benzothiadiazole or ethylenedioxythiophene units. The introduction of the comonomer can strongly modify the excitonic properties as well as the efficiency of(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)
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