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Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
Creating materials with structure that is independently controllable at a range of scales requires breaking naturally occurring hierarchies. Breaking these hierarchies can be achieved via the decoupling of building block attributes from…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
Silicon offers great promise as a potential anode active material and the optimum alternative to lithium metal in all-solid-state lithium-ion batteries. However, its practical application is limited by severe volume expansion (~300%) during…
Semiflexible polymers in poor solvents exhibit a rich variety of collapsed morphologies, including globules, toroids, and rodlike bundles, arising from the competition between attractive interactions and chain stiffness. Computer…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
Machine learning (ML) based interatomic potentials are emerging tools for materials simulations but require a trade-off between accuracy and speed. Here we show how one can use one ML potential model to train another: we use an existing,…
To insight the relationships between the self-organizing structures of cells, such as the cell clusters, and the properties of biotissues is helpful in revealing the function and designing biomaterial. Traditional random foam model neglects…
We proved earlier that in the strained monoatomic chains with Lennard-Jones potential there can exist an equilibrium static bi-structure, which corresponds to N - 1 equal short interatomic bonds and one long bond with inversion in its…
The formation of correlated structures is of importance in many diverse contexts such as strongly coupled plasmas, soft matter, and even biological mediums. In all these contexts the dynamics are mainly governed by electrostatic…
Silicon carbide (SiC) has attracted significant attention as a promising quantum material due to its ability to host long-lived, optically addressable color centers with solid-state photonic interfaces. The CMOS compatibility of 4H-SiCOI…
We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…
The thesis is aimed to solve the template-free protein folding problem by tackling two important components: efficient sampling in vast conformation space, and design of knowledge-based potentials with high accuracy. We have proposed the…
The structural degrees of freedom of a material are the various distortions most straightforwardly activated by external stimuli. A highly successful design strategy in materials chemistry involves controlling these individual distortions…
We use first principles simulations to investigate the electronic properties of a set of carbon nanocages with a bipartite structure. These nanocages are exclusively formed by hexagonal and tetragonal rings and we show they feature frontier…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…