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Use of the non-local correlation functional vdW-DF (from 'van der Waals density functional'; Dion M et al 2004 Phys. Rev. Lett. 92 246401) has become a popular approach for including van der Waals interactions within density functional theory. In this work ...
The BN connection: Crystalline and soft molecular networks can be constructed using dative BN bonds (see picture). The networks are obtained in a one-step, three-component reaction involving a triboronic acid, a catechol, and a bipyridyl linker. ...
As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...
We present the fabrication and the testing of self sensing submicron thick piezoresistive cantilevers. Two kind of piezoresistive transducers (piezoresistor and MOSFET transistor) are integrated into the cantilever in the (100) direction, by n-type implant ...
We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO 2 within two distinct metal-organic frameworks (MOFs): Mg-MOF74 and Ca-BTT. For both classes of MOF ...
The achievement of high ionic conductivity in new "polymeric ionic liquids" (PILs) is of great interest as it refers to the solid state electrolytes and their applications in electrochemistry. Four ionic monomers, including two new ones, namely N-[(2-metha ...
Controlling the energy levels at the interface between an inorg. and an org. material is of importance to improve the properties in devices based on such hybrid interfaces, and can be obtained by the incorporation of dipole mols. between the materials. In ...
Polyoxometalates (POMs) are desirable in materials applications ranging from uses as catalysts in selective oxidn. reactions to mol.-like building blocks for the prepn. of new extended solids. Using an unprecedented approach involving high temp., molten sa ...
We investigate the crossover from Bardeen-Cooper-Schrieffer (BCS) superfluidity to Bose-Einstein condensation (BEC) in a two-dimensional Fermi gas at T = 0 using the fixed-node diffusion Monte Carlo method. We calculate the equation of state and the gap pa ...
The dynamic initiation of sliding at planar interfaces between deformable and rigid solids is studied with particular focus on the speed of the slip front. Recent experimental results showed a close relation between this speed and the local ratio of shear ...