Meanings of density functional theory in inglês

The electrons are treated realistically using standard approximations to time-dependent density functional theory.

The interpretation of spectra was supported by theoretical calculations using density functional theory methods.

The reaction mechanism is investigated using hybrid density functional theory.

The stabilization energies of the water clusters have been evaluated using density functional theory calculations.

The spectroscopic observations are complemented with the density functional theory calculations using a cluster model.

The optimized structures of the complexes were calculated in terms of the density functional theory.

Molecular structures of the complexes were optimized at the density functional theory (DFT) level.

In the present study, density functional theory is used to investigate the reaction mechanism of this enzyme.

The reaction mechanism of the dinuclear zinc enzyme dihydroorotase was investigated by using hybrid density functional theory.

The interaction between molybdenum, atom, and dimer, with nitrous oxide has been investigated using density functional theory.

The reaction mechanism of the dinuclear zinc enzyme human renal dipeptidase is investigated using hybrid density functional theory.

The atomic structure and electronic properties of gas-phase and MgO100-supported iridium tetramers are studied using density functional theory.

The mechanism of thermal relaxation is investigated by thorough spectroscopic analyses and density functional theory (DFT) calculations.

The structural features of the {L 1 + PA} complex were established by density functional theory computations.

The reaction enthalpies for the free-radical scavenging by rooperol and its six derivatives were studied using density functional theory.

With mean-field dynamic density functional theory, we study the morphologies of sphere-forming diblock copolymers confined between two homogeneous surfaces.