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Predictive modelling represents an emerging field that combines existing and novel methodologies aimed to rapidly understand physical mechanisms and concurrently develop new materials, processes and structures. In the current study,…
Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles remains difficult due to the complex interplay of interactions…
Understanding processes in porous media is fundamental to a broad spectrum of environmental, energy, and geoscience applications. These processes include multiphase fluid transport, interfacial dynamics, reactive transformations, and…
Data science and artificial intelligence are playing an increasingly important role in the physical sciences. Unfortunately, in the field of energetic materials data scarcity limits the accuracy and even applicability of ML tools. To…
A key concept underlying the specific functionalities of metasurfaces, i.e. arrays of subwavelength nanoparticles, is the use of constituent components to shape the wavefront of the light, on-demand. Metasurfaces are versatile and novel…
The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…
Developable surfaces are commonly observed in various applications such as architecture, product design, manufacturing, mechanical materials, and data physicalization as well as in the development of tangible interaction and deformable…
Applications of neural networks to condensed matter physics are becoming popular and beginning to be well accepted. Obtaining and representing the ground and excited state wave functions are examples of such applications. Another…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
Metasurfaces -- ultrathin structures composed of subwavelength optical elements -- have revolutionized light manipulation by enabling precise control over electromagnetic waves' amplitude, phase, polarization, and spectral properties.…
{\it Surface-directed spinodal decomposition} (SDSD) is the kinetic interplay of phase separation and wetting at a surface. This process is of great scientific and technological importance. In this paper, we report results from a numerical…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Equations of State model relations between thermodynamic variables and are ubiquitous in scientific modelling, appearing in modern day applications ranging from Astrophysics to Climate Science. The three desired properties of a general…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…
From biological organs to soft robotics, highly deformable materials are essential components of natural and engineered systems. These highly deformable materials can have heterogeneous material properties, and can experience heterogeneous…
Polymers are increasingly used in the transport sector due to their many advantages; lightness, corrosion resistance, ease to process... However, most of them have limited mechanical properties. To improve these latter, one of the solutions…
Seismogenic plate boundaries are presumed to behave in a similar manner to a densely packed granular medium, where fault and blocks systems rapidly rearrange the distribution of forces within themselves, as particles do in slowly sheared…