In this paper we present a comparative analysis of the electrochemical stability of alkanethiols, aromatic and heterocyclic thiols on the Au(111) and Au(100) faces in relation to the theoretical energetic data. The peak ...

Here, we present the construction and calibration of a low-cost goniometer to measure contact angles by the sessile drop method. Besides, we propose a simple and fast method to calculate the uncertainty in the determination ...

We introduce a two-dimensional version of the method called on-the-fly free energy parametrization (OTFP) to reconstruct free-energy surfaces using Molecular Dynamics simulations, which we name OTFP-2D. We first test the ...

For ions that impinge grazing on solid surfaces, binary collisions with the free-electron gas are investigated by means of a modified specular-reflection (MSR) model. The proposed MSR theory is applied to the calculation ...

The umbrella sampling methodology is applied in the framework of density functional theory and Car-Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociation of methanol and water on ...

A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; ...

Nucleation and growth is the dominant relaxation mechanism driving first-order phase transitions. In two-dimensional flat systems, nucleation has been applied to a wide range of problems in physics, chemistry and biology. ...

We investigate the surface dielectric response of a free-electron gas to a projectile moving parallel to the surface. Three theoretical models are examined, viz., the specular reflection and the parallel dispersion models, ...

The evolution and equilibrium morphology of Si(100) with 0.1 monolayer of adsorbed Cl was studied at 700 K with variable temperature scanning tunneling microscopy. Chlorine caused surface roughening with monolayer pits and ...

The adsorption of OH on Ni(111) has been investigated by a combination of density functional theory and classical molecular dynamics. At low coverage, the adsorption is strong, the adsorbate carries almost unit negative ...