In this work, we used the ReaxFF force field to investigate the dynamics of different network
structures of trimesic acid (TMA) molecules on graphene as a function of temperature. We …

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 …

Two-dimensional (2D) molecular self-assembly allows for the formation of well-defined
supramolecular layers with tailored geometrical, compositional, and chemical properties. To …

The competition between honeycomb and hexagonal tiling of molecular units can lead to
large honeycomb superstructures on surfaces. Such superstructures exhibit pores that may …

Molecular self-assembly based on the spontaneous arrangement of simple, functional
molecules on atomically flat surfaces has been recognized, in the past decades, as an …

High accuracy and performance of the tensor renormalization group (TRG) method have
been demonstrated for the model of hard disks on a triangular lattice. We considered a …

Ethyl pyruvate on a pristine Pt (111) surface in submonolayer coverage neither forms regular
superstructures nor a completely random distribution. Instead, a random, widely scattered …

The representation of complex lattice models in the form of a tensor network is a promising
approach to the analysis of the thermodynamics of such systems. Once the tensor network is …

We present a study of the q-orientational statistical model for the self-assembly of symmetric
triangular molecules of trimesic acid in two dimensions. Density functional theory is used to …

We present to the scientific community the Surface Science Modeling and Simulation Toolkit
(SuSMoST), which includes a number of utilities and implementations of statistical physics …