The local buckling behavior of vertically aligned carbon nanotubes (VACNTs) has been investigated and interpreted in the view of a collective nanotube response by taking van der Waals interactions into account. To the best of our knowledge, this is the first report on the case of collective VACNT behavior regarding van der Waals force among nanotubes as a lateral support effect during the buckl...

The van der Waals coefficients between quasispherical nanostructures can be modeled accurately and analytically by those of classical solid spheres (for nanoclusters) or spherical shells (for fullerenes) of uniform valence electron density, with the true static dipole polarizability. Here, we derive analytically and confirm numerically from this model the size dependencies of the van der Waals ...

Title: Non-Covalent van der Waals Interactions at the Nanoscale: A Solved Problem? When: Thursday, 14 April (2016), 15:00h Place: Departamento de Física Teórica de la Materia Condensada, Facultad Ciencias, Module 5, Seminar Room (5th Floor). Speaker: Prof. Alexandre Tkatchenko, Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg. Non-covalent van der Waals (...

Free energy perturbation methods using molecular dynamics have been used to calculate the absolute free energy of association of two ligand-protein complexes. The calculations reproduce the significantly more negative free energy of association of biotin to streptavidin, compared to N-L-acetyltryptophanamide/alpha-chymotrypsin. This difference in free energy of association is due to van der Waa...

Anion photoelectron spectroscopy (PES) has become one of the most versatile techniques in chemical physics. This article briefly reviews the history of anion PES and some of its applications. It describes efforts to improve the resolution of this technique, including anion zero electron kinetic energy (ZEKE) and the recently developed method of slow electron velocity-map imaging (SEVI). Applica...

A very accurate method is applied, within the theoretical framework of the scattering closecoupling equations, to treat rotational predissociation processes in the He-CO van der Waals molecule. The method was already employed successfully to study vibrational predissociation of the HeI2 complexes and shows in the present case significant differences with several approximate methods used to esti...

Using a unified macroscopic QED formalism, we derive an integral equation for the van der Waals energy of a two-level atomic system near a carbon nanotube. The equation is valid for both strong and weak atom-vacuum-field coupling. By solving it numerically, we demonstrate the inapplicability of weak-coupling-based van der Waals interaction models in a close vicinity of the nanotube surface.

Orientational order of surfactant micelles and proteins on crystalline templates has been observed but, given that the template unit cell is significantly smaller than the characteristic size of the adsorbate, this order cannot be attributed to lattice epitaxy. We interpret the template-directed orientation of rodlike molecular assemblies as arising from anisotropic van der Waals interactions b...

Accurate calculations of adsorption energies of cyclic molecules are of key importance in investigations of, e.g., hydrodesulfurization (HDS) catalysis. The present density functional theory (DFT) study of a set of important reactants, products, and inhibitors in HDS catalysis demonstrates that van der Waals interactions are essential for binding energies on MoS(2) surfaces and that DFT with a ...

carbon nanotube is investigated based on an elastic multi-layer shell model with van der Waals interaction taken into consideration. The multi-walled carbon nanotube is described as an individual elastic shell and the interlayer friction is negligible between the inner and outer tubes in the proposed model. And the Donnell equations of cylindrical shells are employed to describe the nonlinear b...