We evaluate the performance of different van der Waals (vdW) corrected density functional theory (DFT) methods in predicting the structure of perfect interfaces between the LiF(001), MgO(001), NiO(001) films on the Ag(001) surface and the resulting work function shift of Ag(001). The results demonstrate that including the van der Waals interaction is important for obtaining accurate interface s...

The interlayer sliding potential of multilayered hexagonal boron nitride (h-BN) and graphene is investigated using density-functional theory including many-body van der Waals (vdW) interactions. We find that interlayer sliding constraints can be employed to tune the contribution of electrostatic interactions and dispersive forces to the sliding energy profile, ultimately leading to different sl...

In this study, an impact behavior of spherical striker on a double-walled carbon nanotube (DWCNT) is presented based on a three degree of freedom spring-mass model and the finite element (FE) simulations. The semi-analytical solution of the transverse impact of a striker on a DWCNT is investigated by using the elasticity nonlocal theory of Euler-Bernoulli (EBT) and Timoshenko (TBT) nanobeams. T...

”Dispersion forces” [1], [2] are generally understood in the solid-state physics community to be that part of part of the non-covalent van der Waals (vdW) interaction that cannot be attributed to any permanent electric mono-or multipoles. (In the chemistry community, the whole of the non-chemically-bonded interaction is often termed the ”van der Waals” (vdW) interaction, but in the the physics ...

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 ...

Inductive micro-switch is an integrative device of a sensor and actuator and widely applied in all-opticalnetwork communication. Its malfunctions related to “fail-to-closure” and “transient-closure” result in low reliability and weak anti-jamming capability. A new bistable inductive micro-switch is presented based on micro electro-mechanical system (MEMS) technology. A sine rough surface model ...

Based on a statistical mechanics-based iterative method, we have extracted a set of distance-dependent, all-atom pairwise potentials for protein-ligand interactions from the crystal structures of 1300 protein-ligand complexes. The iterative method circumvents the long-standing reference state problem in knowledge-based scoring functions. The resulted scoring function, referred to as ITScore 2.0...

The most widely used criterion for the evaluation of chemical bonding, especially of weak bonding, are interatomic distances shorter than the sum of the van der Waals radii, d(X· · ·Y)< Σr(vdW)[X,Y]. The shortcomings of these radii are, however, so serious, that illicit conclusions are easily arrived at. It is proposed to discard the ‘shorter than Σr(vdW)’ criterion altogether and to rely on al...

Biomolecular systems that involve thousands of atoms are difficult to address with standard density functional theory (DFT) calculations. With the development of sparse-matter methods such as the van der Waals density functional (vdW-DF) method [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)], it is now possible to include the dispersive forces in DFT which are necessary to describe the coh...

A systematic series of highly correlated calculations of van der Waals potential energy surfaces (PESs) with large basis sets is presented. Reference data at the coupled-cluster theory restricted to single, double, and noniterative triple excitations [CCSD(T)] level with large singly augmented correlation-consistent basis functions, supplementary bond functions, and counterpoise corrections are...