Sökning: "N-formylglycinamide"

Hittade 1 avhandling innehållade ordet N-formylglycinamide.

  1. 1. Modeling of intra- and intermolecular potentials

    Författare :Stevica Brdarski; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi;

    Sammanfattning : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. LÄS MER