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The synthesis of superheavy elements stimulates the effort to study the peculiarities of the complete fusion with massive nuclei and to improve theoretical models in order to extract knowledge about reaction mechanism in heavy ion…
To date, the most powerful semi-supervised object detectors (SS-OD) are based on pseudo-boxes, which need a sequence of post-processing with fine-tuned hyper-parameters. In this work, we propose replacing the sparse pseudo-boxes with the…
Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…
In osteochondral tissue engineering (OCTE), simultaneously regenerating subchondral bone and cartilage tissue presents a significant challenge. Multiphasic scaffolds were created and manufactured using 3D printing to address this issue.…
The pursuit of room-temperature superconductors has recently advanced with the discovery of high-temperature superconductivity in compressed hydrides, although sustaining the superconductivity of hydrides at ambient pressure remains…
Actinide-containing complexes present formidable challenges for electronic structure methods due to the large number of degenerate or quasi-degenerate electronic states arising from partially occupied 5f and 6d shells. Conventional…
We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…
Superconductivity and nontrivial topology are highly sought-after phenomena in quantum materials. While many topological crystalline materials have been found to exhibit superconductivity, their presence in quasicrystals - materials with a…
A phase diagram for a 2D metal with variable carrier density has been derived. It consists of a normal phase, where the order parameter is absent; a so-called ``abnormal normal'' phase where this parameter is also absent but the mean number…
Semi-supervised classification is a great focus of interest, as in real-world scenarios obtaining labels is expensive, time-consuming and might require expert knowledge. This has motivated the fast development of semi-supervised techniques,…
We present a benchmark designed to evaluate the predictive capabilities of universal machine learning interatomic potentials across systems of varying dimensionality. Specifically, our benchmark tests zero- (molecules, atomic clusters,…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
Results of a search for supersymmetry via direct production of third-generation squarks are reported, using $20.3$ fb$^{-1}$ of proton-proton collision data at $\sqrt{s} = 8$ TeV recorded by the ATLAS experiment at the LHC in 2012. Two…
We present a comprehensive study of vortex structures in $d$-wave superconductors from large-scale renormalized mean-field theory of the square-lattice $t$-$t'$-$J$ model, which has been shown to provide a quantitative modeling for…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…
Considering the increasing number of experimental results in the manufacturing process of quantum dots with different geometries, and the fact that most numerical methods that can be used to investigate quantum dots with non-trivial…
Serpentines are layered hydrous magnesium silicates (MgO$\cdot$SiO$_2\cdot$H$_2$O) formed through serpentinization, a geochemical process that significantly alters the physical property of the mantle. They are hard to investigate…
Data driven generative machine learning models have recently emerged as one of the most promising approaches for new materials discovery. While the generator models can generate millions of candidates, it is critical to train fast and…