Graphene holds great promise in wide-ranging applications due to its novel electronic,
thermal, mechanical, and chemical properties. In many applications, graphene needs to be …

The noncovalent interactions of nucleobases and hydrogen-bonded (Watson–Crick) base-
pairs on graphene are investigated with the DFT-D method, ie, all-electron density functional …

We have modeled the adsorption of various substituted derivatives of benzene on a
graphene sheet, using a first-principles density functional theory− local density …

The methane–graphene interaction is studied using density functional theory complemented
with a semiempirical dispersion correction scheme (DFT-D), an ab initio van der Waals …

Spontaneous grafting of 9, 10-phenanthrenequinone (PQ) on Black Pearls carbon by
reduction of the corresponding in situ generated diazonium cations has been successfully …

Finding an “ideal” catalyst is a matter of great interest in the communities of chemists and
material scientists, partly because of its wide spectrum of industrial applications. Information …

With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction
energies for a diverse set of noncovalently bound protein–ligand complexes from the Protein …

A model is developed to describe the electron transport properties of hot electron devices
based on organic semiconductors. For the first time, the simulations cover all the different …

The modification of the Cu (110) Shockley-type surface state by an adsorbed pentacene
layer was determined using high-resolution angle-resolved photoelectron spectroscopy. It …

The adsorption of hydrogen-bonded and stacked nucleobase pairs on the hexagonal boron
nitride (h-BN) surface was studied by density functional theory and molecular dynamics …