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Wannier functions approach to van der Waals interactions in ABINIT
The method to calculate van der Waals interactions based on maximally localized Wannier functions
(MLWFs), proposed by Silvestrelli [Phys. Rev. Lett. 100 (2008) 053002], has been implemented within
the ab initio DFT ...
Long structures of H2O molecules adsorbed on the V2O5(0 0 1) surface. A DFT + U study including van der Waals interactions
(Elsevier, 2020-06-16)
Long structures of H2O molecules adsorbed along the valleys of the V2O5(0 0 1) surface have been identified and studied, using density functional theory including van der Waals interactions. Present research reveals that ...
Enhanced Van der Waals calculations in genetic algorithms for protein structure prediction
(John Wiley and SonsMalden, MA, 2013-10)
Several ab initio computational methods for protein structure prediction have been designed using full-atom models and force field potentials to describe interactions among atoms. Those methods involve the solution of a ...
Theoretical study of copper-carbonyls interaction in CU(CO)N (N=1-2) complexes
(2003)
We studied the dependence on the attraction between copper(0) and carbonyls in Cu(CO)n (n = 1-2) complexes using ab initio methodology. Oscillation in the equilibrium Cu-C distance, as well as on the interaction energy are ...
Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
(American Physical Society, 2016-08)
We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory ...
THEORETICAL STUDY OF COPPER-CARBONYLS INTERACTION IN CU(CO)N (N=1-2) COMPLEXES
(Sociedad Chilena de Química, 2003)
A van der Waals DFT study of PtH2 systems absorbed on pristine and defective graphene
(Elsevier Science, 2016-09)
We used a density functional that incorporates van der Waals interactions to study hydrogen adsorption onto Pt atoms attached to carbon-vacancies on graphene layers, considering molecular and dissociated hydrogen-platinum ...
Solitary waves in van der Waals-like transition in fluidized granular matter
(2006)
Solitary wave solutions exhibited at the onset of the phase transition in fluidized granular matter are perused. In the quasi-sonic limit the system is modeled by two Korteweg de Vries equations. We study the solitary wave ...