Halogenated anthracenes as building blocks for the on-surface synthesis of covalent polymers: structure prediction with the lattice Monte Carlo method
J Lisiecki, P Szabelski - The Journal of Physical Chemistry C, 2021 - ACS Publications
Functionalized polycyclic aromatic hydrocarbons (PAHs) have been recently recognized as
promising building blocks for surface-assisted polymerization reactions producing low …
promising building blocks for surface-assisted polymerization reactions producing low …
Theoretical Modeling of the Metal‐Organic Precursors of Anthracene‐Based Covalent Networks on Surfaces
J Lisiecki, P Szabelski - ChemPhysChem, 2022 - Wiley Online Library
Surface‐assisted fabrication of molecular network architectures has been a promising route
to low‐dimensional materials with unique physicochemical properties and functionalities …
to low‐dimensional materials with unique physicochemical properties and functionalities …
Metal-organic coordination networks on a titanium carbide MXene: DFT based grand canonical Monte Carlo simulation
VA Gorbunov, AI Uliankina, PV Stishenko… - Applied Surface …, 2022 - Elsevier
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 …
(TPyB) molecules and copper atoms on the oxygen-terminated titanium carbide MXene …
Off-Lattice Coarse-Grained Model of Surface-Confined Metal–Organic Architectures
VA Gorbunov, AI Uliankina… - The Journal of Physical …, 2023 - ACS Publications
An off-lattice model of self-assembling surface-confined metal–organic nanostructures
(SMONs) comprising tripod molecules has been developed. The model considers the …
(SMONs) comprising tripod molecules has been developed. The model considers the …
Modeling of high-temperature ordered structures with weak intermolecular C–H··· F and C–H··· N bonds
A Ibenskas, EE Tornau - The Journal of Physical Chemistry C, 2021 - ACS Publications
The self-assembly of a hydrogen bond “donor–acceptor” system with fluorinated pyridyl
groups is considered to study the emergence of different ordered structures bonded by weak …
groups is considered to study the emergence of different ordered structures bonded by weak …
Simple lattice model of self-assembling metal–organic layers of pyridyl-substituted porphyrins and copper on Au (111) surface
AI Fadeeva, VA Gorbunov… - Physical Chemistry …, 2021 - pubs.rsc.org
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 …
surface and based on pyridyl-substituted porphyrins differing in the number of functional …
[HTML][HTML] Monte Carlo simulation of the surface-assisted self-assembly of metal-organic precursors comprising phenanthrene building blocks
J Lisiecki, P Szabelski - Colloids and Surfaces A: Physicochemical and …, 2022 - Elsevier
Surface-assisted fabrication of carbon-based covalent architectures has been a promising
pathway to low-dimensional materials with special physicochemical properties and …
pathway to low-dimensional materials with special physicochemical properties and …
Coarse-grained modeling of on-surface self-assembly of mixtures comprising di-substituted polyphenyl-like compounds and metal atoms of different sizes
Ł Baran - ACS omega, 2021 - ACS Publications
We use coarse-grained molecular dynamics simulations to investigate the phase behavior of
binary mixtures of di-substituted polyphenyl-like compounds and metal atoms of different …
binary mixtures of di-substituted polyphenyl-like compounds and metal atoms of different …
Variation of interaction zone size for the target design of 2D supramolecular networks
Ł Baran, W Rżysko, D Tarasewicz - Molecular Systems Design & …, 2021 - pubs.rsc.org
In this study, we have performed extensive coarse-grained molecular dynamics simulations
of the self-assembly of tetra-substituted molecules. We have found that such molecules are …
of the self-assembly of tetra-substituted molecules. We have found that such molecules are …
On-surface Ullmann coupling of halo-derivatives of arenes: Monte Carlo simulations for tetracene
J Lisiecki, P Szabelski - Adsorption, 2024 - Springer
On-surface synthesis of C–C covalent low-dimensional nanomaterials is a promising
method of obtaining structures with tailored and novel physicochemical and electric …
method of obtaining structures with tailored and novel physicochemical and electric …