van der Waals interactions to control amide <i>cis</i>–<i>trans</i> isomerism

Tutorial 3: van der Waals Interactions

Van der Waals interactions with soft interfaces

Many naturally occurring microbiological and synthetic polymer systems have soft interfaces due, e.g., to the presence of polymer brushes at the surfaces. The initial interactions (before contact) in such systems are typically physical rather than chemical in origin, e.g. electrostatic or van der Waals forces. We calculate the form of the summed van der Waals interaction energies UHS and USS be...

van der Waals interactions across stratified media.

Working at the Lifshitz level, we investigate the van der Waals interactions across a series of layers with a periodic motif. We derive the complete form of the van der Waals interaction as an explicit function of the number of periodic layers. We then compare our result with an approximation based on an anisotropic-continuum representation of the stratified medium. Satisfactory agreement betwe...

Wannier functions approach to van der Waals interactions in ABINIT

In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: a r t i c l e i n f o a b s t r a c t The method to calculate van der Waals interactions based on maximally localized Wannie...

Van der Waals interactions in selected allotropes of phosphorus

Selected allotropes of phosphorus are investigated by different levels of density functional theory (DFT) calculations to evaluate the relative stability orders with a special focus on the role of van der Waals interactions. Phosphorus is an excellent reference system with a large number of allotropes. Starting from low-dimensional molecular (0D, white P) and polymer structures (1D, P nanorods)...