Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

A simple lattice model of the orientational ordering in organic adsorption layers that
considers the directionality of intermolecular interactions is proposed. The symmetry and the …

The self-assembly of 2D metal–organic networks comprising 1, 3, 5-tris (pyridyl) benzene
(TPyB) molecules and copper atoms on the oxygen-terminated titanium carbide MXene …

In this theoretical work, we study the influence of the concentration and type of randomly
distributed point defects on crystalline solid surfaces on the possibility of self-assembly and …

A simple lattice model of metal–organic adsorption layers self-assembling on a Au (111)
surface and based on pyridyl-substituted porphyrins differing in the number of functional …

A series of models for reversible filling of a triangular lattice with equilateral triangles has
been developed and investigated. There are eight distinct models that vary in the set of …

We propose a generalized lattice model that enables prediction of the phase behavior and
thermal stability of surface-confined metal–organic layers consisting of molecules with …

The adsorption layer of 1, 4-cyclohexadiene on Si (001)-(2× 1) is one of the most studied
organic/semiconductor interfaces. To this day the stable structure of the adsorption layer and …

We have investigated reduction of MXenes M 2 CO 2 (M= Ti, V, Nb) surface by hydrogen
using density functional theory and statistical physics methods. We have approximated …

In this work, we developed a simple lattice model of adsorption of potassium cations on the
(001) muscovite surface from an aqueous solution. The adsorption of isolated water …