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Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
The identification of top quark decays where the top quark has a large momentum transverse to the beam axis, known as $top$ $tagging$, is a crucial component in many measurements of Standard Model processes and searches for beyond the…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
We propose an unsupervised learning methodology with descriptors based on Topological Data Analysis (TDA) concepts to describe the local structural properties of materials at the atomic scale. Based only on atomic positions and without a…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
Most atomic nuclei exhibit ellipsoidal shapes characterized by quadrupole deformation $\beta_2$ and triaxiality $\gamma$, and sometimes even a pear-like octupole deformation $\beta_3$. The STAR experiment introduced a new…
Lattice models parameterized using first-principles calculations constitute an effective framework to simulate the thermodynamic behavior of physical systems. The cluster expansion method is a flexible lattice-based method used extensively…
The role of point defects in temporal evolution of Cr-rich alpha-prime phase separation in binary Fe-20 at.% Cr alloy is elucidated by intercepting the long term (upto 1000 h at 773 K) aging at regular intervals and probing by a combination…
The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…
NMR is the technique of election to probe the local properties of materials. Herein we present the results of density functional theory (DFT) \textit{ab initio} calculations of the NMR parameters for fluorapatite (FAp), a calcium…
Atomic layer deposition (ALD) is widely studied for numerous applications and is commercially employed in the semiconductor industry, where planar substrates are the norm. However, the inherent ALD feature of coating virtually any surface…
Description of a nuclear system in its ground state and at low excitations based on the equation of state (EoS) around normal density is presented. In the expansion of the EoS around the saturation point additional spin polarization terms…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
Atom probe tomography enables precise quantification of the composition of second phase particles from their early stages, leading to improved understanding of the thermodynamic and kinetic mechanisms of phase formation and quantify…
Automated analyses of the outcome of a simulation have been an important part of atomistic modeling since the early days, addressing the need of linking the behavior of individual atoms and the collective properties that are usually the…
Neutron star observations, as well as experiments on neutron-rich nuclei, used to motivate one to look at degenerate nuclear matter from its extreme, namely, pure neutron matter. As an important next step, impurities and clusters in dilute…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…