A general expression for the Van der Waals interaction energy between a molecule and a solid surface is derived, which depends on the orientation of the molecule with respect to the surface, and which is valid for all molecule-surface separation z, provided that the retardation effect can be neglected. Two special cases are discussed: (1) molecules with axial symmetry, and (2) molecules with a permanent electric dipole moment. In all cases the leading term of the asymptotic expansion of the energy is the zw3 term, same as the atom-surface interaction case. The Van der Waals energy favors the head on position of molecular adsorption on a solid surface with either the axis of symmetry or the direction of the permanent dipole moment perpendicu...
We present the results of ab initio electronic structure calculations for the adsorption characteris...
Density functional theory is a very important method for calculating ground-state properties for ato...
Using a general self-energy formalism we examine the interaction between an atom and a surface. Cons...
This article reviews the different density functional theory (DFT) methods available in the literatu...
Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic lev...
The self-assembly of flat organic molecules on metal surfaces is controlled, apart from the kinetic ...
Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or wit...
It is argued that the presence of an array of electrostatic quadrupoles in the basal plane of graphi...
We present the results of ab initio electronic structure calculations for the adsorption characteris...
The van der Waals potential between a neutral atom (no permanent dipole) and a metallic surface is p...
The van der Waals and the Casimir-Lifshitz forces are forces of attraction that exist between neutra...
We consider a molecule in the Born-Oppenheimer approximation interacting with a plate of infinite th...
Molecular electrostatic potential surfaces (MEPS) calculated using density functional theory have be...
In order to understand why carbon dioxide ( CO 2 ) and methane ( CH 4 ) molecules interact differ...
Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure m...
We present the results of ab initio electronic structure calculations for the adsorption characteris...
Density functional theory is a very important method for calculating ground-state properties for ato...
Using a general self-energy formalism we examine the interaction between an atom and a surface. Cons...
This article reviews the different density functional theory (DFT) methods available in the literatu...
Van der Waals (vdW) forces act ubiquitously in condensed matter. Despite being weak on an atomic lev...
The self-assembly of flat organic molecules on metal surfaces is controlled, apart from the kinetic ...
Van der Waals (dispersion) forces contribute to interactions of proteins with other molecules or wit...
It is argued that the presence of an array of electrostatic quadrupoles in the basal plane of graphi...
We present the results of ab initio electronic structure calculations for the adsorption characteris...
The van der Waals potential between a neutral atom (no permanent dipole) and a metallic surface is p...
The van der Waals and the Casimir-Lifshitz forces are forces of attraction that exist between neutra...
We consider a molecule in the Born-Oppenheimer approximation interacting with a plate of infinite th...
Molecular electrostatic potential surfaces (MEPS) calculated using density functional theory have be...
In order to understand why carbon dioxide ( CO 2 ) and methane ( CH 4 ) molecules interact differ...
Modeling the adsorption of atoms and molecules on surfaces requires efficient electronic-structure m...
We present the results of ab initio electronic structure calculations for the adsorption characteris...
Density functional theory is a very important method for calculating ground-state properties for ato...
Using a general self-energy formalism we examine the interaction between an atom and a surface. Cons...