A general methodology for determining the thermodynamic characteristics of orientationally
ordered rigid crystals is presented. The basic problem here is associated with a very small …

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 …

Self-assembly of a two-component mixture of trimesic acid (TMA) and 1, 3, 5-benzene-
tribenzoic acid (BTB) was studied by a Monte Carlo calculation. To describe the ordering …

Using a simple lattice gas model we study the features of self-assembly in adsorption layers
where both “molecule–surface” and “molecule–molecule” interactions are anisotropic …

We propose a seven-state (orientation) model with some exclusions to describe the ordering
of symmetry-reduced biphenyl-3, 4′, 5-tricarboxylic acid (BHTC) molecules into planar …

The nearest neighbor model is proposed to explain the occurrence of the metal-assisted
pinwheel structures of deprotonated trimesic acid molecules on Ag (111). The main bonding …

We investigate the critical behavior of the two-dimensional spin-1 Baxter–Wu model in a
crystal field using entropic sampling simulations, based on the Wang–Landau method, with …

This study presents a method of external fields to determine thermodynamic characteristics
of rigid crystalline phases in the framework of a kinetic Monte Carlo algorithm. The method is …

In this work we investigate the order of the phase transition of the spin-1 Baxter–Wu model.
We used extensive entropic simulations to describe the behavior of quantities which reveal …

Self-assembly of trimesic acid (TMA) molecules into the honeycomb structure with filled
pores and the resulting host–guest chemistry are studied by the density functional theory …