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Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized $A_{2}B$, electrenes, with the following combinations, (i)…
Anisotropic particles oriented in a specific direction can act as artificial atoms and molecules, and their controlled assembly can result in a wide variety of ordered structures. Towards this, we demonstrate the orientation transitions of…
The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules,…
The generation and manipulation of non-classical states of light is central to quantum technologies. Color centers in insulators have been extensively studied for single-photon generation, but organic molecules immobilized on substrates…
studied liquid crystal phases of binary mixtures of non-spherical molecules. The components of the mixtures are two kinds of hard Gaussian overlap (HGO) molecules, one kind of molecules with a small molecular-elongation parameter (small HGO…
We show that the combination of two achiral components - atomic or molecular target plus a circularly polarized photon - can yield chirally structured photoelectron angular distributions. For photoionization of CO, the angular distribution…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
In recent years, experimental and theoretical investigations have shown that anisotropic colloids can self-organise into ordered porous monolayers, where the interplay of localised bonding sites, so called patches, with the particle's shape…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Hexagonal boron nitride is an emerging two-dimensional material with far-reaching applications in fields like nanophotonics or nanomechanics. Its layered architecture plays a key role for new materials such as Van der Waals…
The anchoring of nematic liquid crystals on surfaces with grafted liquid crystalline chain molecules is studied by computer simulations and within a mean field approach. The computer simulations show that a swollen layer of collectively…
Freezing of charged colloids on square or triangular two-dimensional periodic substrates has been recently shown to realize a rich variety of orientational orders. We propose a theoretical framework to analyze the corresponding structures.…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
To study the establishment of homochirality observed in the crystal growth experiment of chiral molecules from a solution under grinding, we extend the lattice gas model of crystal growth as follows. A lattice site can be occupied by a…
In the field of van der Waals heterostructures, the twist angle between stacked two-dimensional (2D) layers has been identified to be of utmost importance for the properties of the heterostructures. In this context, we previously reported…
We study the shape and texture of finite domains comprising chiral/achiral molecules carrying a tilt field embedded in a 2-dimensional surface. Using a combination of simulations and {\it exact} variational calculations, we determine the…
Self-assembled monolayers of 1,3,5-tris(4'-biphenyl-4"-carbonitrile)benzene, a large functional trinitrile molecule, on the (111) surfaces of copper and silver under ultrahigh vacuum conditions were studied by scanning tunneling microscopy…
A hexagonal structure of solid molecular hydrogen with $P6_122$ symmetry is calculated to be more stable below about 200 GPa than the monoclinic $C2/c$ structure identified previously as the best candidate for phase III. We find that the…