Buscar
Mostrando ítems 1-10 de 1995
Orbital energies and nuclear forces in DFT: Interpretation and validation
(Wiley, 2020)
The bonding and antibonding character of individual molecular orbitals has been previously
shown to be related to their orbital energy derivatives with respect to nuclear
coordinates, known as dynamical orbital forces. ...
DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dimmer at different levels of theory.
(2013-06-28)
Calculations of the electronic structure of a stacked dimmer sequence from the D-(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum ...
DFT STUDY ON THE MECHANISM OF THE ADDITION REACTION BETWEEN CARBENE AND GLYCINE
(Sociedad Chilena de Química, 2011)
SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands
(ELSEVIER SCIENCE BV, 2005-03-17)
The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of ...
Theoretical investigation of the OH-initiated atmospheric decomposition of chlorpyrifos and chlorpyrifos-methyl
(Universidade Federal de Minas GeraisBrasilICX - DEPARTAMENTO DE QUÍMICAPrograma de Pós-Graduação em QuímicaUFMG, 2020-10-02)
This work aimed for an elucidation of the mechanism of tropospheric decomposition of the organophosphorus pesticides chlorpyrifos and chlorpyrifos-methyl using calculations based on the density functional theory (DFT) with ...
Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory
(Journal of Molecular Modeling, 2018)