Results 211 to 220 of about 1,267,521 (273)

Troballes disperses

open access: yesEstudi General, 2005
Nolla, Josep M., Casas, Josep
openaire   +2 more sources

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Journal of Chemical Physics, 2010
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism.
S. Grimme   +3 more
semanticscholar   +1 more source

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Journal of Computational Chemistry, 2006
A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997 and is explicitly parameterized by including damped atom ...
S. Grimme
semanticscholar   +1 more source

Effect of the damping function in dispersion corrected density functional theory

Journal of Computational Chemistry, 2011
It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results.
S. Grimme, S. Ehrlich, L. Goerigk
semanticscholar   +1 more source

Dispersion of soluble matter in solvent flowing slowly through a tube

Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences, 1953
When a soluble substance is introduced into a fluid flowing slowly through a small-bore tube it spreads out under the combined action of molecular diffusion and the variation of velocity over the cross-section.
G. Taylor
semanticscholar   +1 more source

Dispersion on a sphere

Proceedings of the Royal Society of London. Series A, Mathematical and physical sciences, 1953
Any topological framework requires the development of a theory of errors of characteristic and appropriate mathematical form. The paper develops a form of theory which appears to be appropriate to measurements of position on a sphere.
R. Fisher
semanticscholar   +1 more source

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