Related papers: Attaining scalable storage-expansion dualism for b…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
The study of primordial chemistry of molecules adresses a number of interesting questions pertaining to the thermal balance of collapsing molecular protoclouds. In numerous astrophysical cases molecular cooling and heating influence…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
In recent years, orientationally disordered crystals, or plastic crystals, have transformed the field of solid-state cooling due to the significant latent heat and entropy changes associated with their temperature induced molecular…
The folding and structure of biomacromolecules depend on the 3D distributions of their constituents, which ultimately controls their functionalities and interactions with other biomacromolecules. Atom probe tomography (APT) with its…
A new, more comprehensive model of gas-grain chemistry in hot molecular cores is presented, in which nondiffusive reaction processes on dust-grain surfaces and in ice mantles are implemented alongside traditional diffusive surface/bulk-ice…
The proneness of water to crystallize is a major obstacle to understanding its putative exotic behavior in the supercooled state. It also represents a strong practical limitation to cryopreservation of biological systems. Adding some…
As the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under realistic synthesis conditions. In this study,…
The scaling of the already-matured CMOS technology is steadily approaching its physical limit, motivating the quest for a suitable alternative. Cryogenic operation offers a promising pathway towards continued improvement in computing speed…
A high-intensity supersonic beam source has been a key component in studies of molecular collisions, molecule-surface interaction, chemical reactions, and precision spectroscopy. However, the molecular density available for experiments in a…
Plasticisers (PLs) are small additives commonly incorporated into polymer composites to enhance processability and improve mechanical properties. Their effectiveness depends heavily on their miscibility within the polymer melt, yet…
The three-dimensional (3D) microstructures of polycrystalline materials exert a critical influence on their mechanical and physical properties. Realistic, controllable construction of these microstructures is a key step toward elucidating…
The composition of a protoplanetary disk is set by a combination of interstellar inheritance and gas and grain surface chemical reactions within the disk. The survival of inherited molecules, as well as the disk in situ chemistry depends on…
Biological systems exhibit marked molecular asymmetry, with proteins based predominantly on L-amino acids and nucleic acids and carbohydrates largely composed of D-sugars. Explanations for homochirality include asymmetric photochemistry,…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
The melting of pure axisymmetric ice crystals has been described previously by us within the framework of so-called geometric crystal growth. Nonequilibrium ice crystal shapes evolving in the presence of hyperactive antifreeze proteins…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…