Strategies for multiple-level parallelizations of quantum-mechanical calculations are
discussed, with an emphasis on using groups of workers for performing parallel tasks. These …

Fast parameterized methods such as density-functional tight-binding (DFTB) facilitate
realistic calculations of large molecular systems, which can be accelerated by the fragment …

Using isolated and polarized states of fragments, a method for computing the polarization
energies in density functional theory (DFT) and density‐functional tight‐binding (DFTB) is …

In this paper, we report grand canonical Monte Carlo simulations performed to characterize
the adsorption of four linear alcohol molecules, comprising between two and five carbon …

Molecular interactions based on the fragment molecular orbital (FMO) method provide a
wealth of detailed information on molecular binding and enzymatic catalysis. Interaction and …

Dans ce travail de thèse, des simulations à l'échelle moléculaire ont permis de modéliser le
piégeage, éventuellement sélectif, de molécules légères par des systèmes glacés (glace …