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Mixtures of sulfoxides with molecular solvents possess interesting physical-chemical properties and may have applications in chemical synthesis. Hereby we confirm and rationalize the previously reported excellent miscibility of diethyl…

General expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for infinite barrier model is calculated. The behavior of the surface energy and of chemical…

Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…

The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…

In this work, analytical solutions were derived (for any methanol oxidation reaction order) for the profiles of methanol concentration and proton current density by assuming diffusion mass transport mechanism, Tafel kinetics, and fast…

Diffraction patterns produced by grazing scattering of fast atoms from insulator surfaces are used to examine the atom-surface interaction. The method is applied to He atoms colliding with a LiF(001) surface along axial crystallographic…

The effective potential formalism is applied to glass forming liquids, choosing a coupling potential such that the "order parameter", conjugated to the coupling strength, is the mean square displacement of the particles from their position…

The formation of nano-hillocks on CaF2 crystal surfaces by individual ion impact has been studied using medium energy (3 and 5 MeV) highly charged ions (Xe19+ to Xe30+) as well as swift (kinetic energies between 12 and 58 MeV) heavy ions.…

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…

We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…

Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…

For diisopropyl ether, a comparative assessment of the accuracy of determining the density and viscosity is carried out using the method of classical molecular dynamics using three potentials. The accuracy of determining the viscosity…

Ab initio local-density-functional-theory calculations of formation energies, surface stress, and multilayer relaxations are reported for the (111), (100), and (110) surfaces of Rh. The study is performed using ultrasoft pseudopotentials…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…

In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…