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The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and transformations. Here we show that a machine learning model,…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The development of attosecond technology has enabled the real-time observation of coherent electron motion in atoms, molecules and condensed phases. Experimentally, it is now possible to generate laser pulses of durations of only a few tens…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
A deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron Microscopy (ec-TEM) with Gas…
Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…
Cryo-electron microscopy (cryo-EM) has revolutionized experimental protein structure determination. Despite advances in high resolution reconstruction, a majority of cryo-EM experiments provide either a single state of the studied…
Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…
The coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures and reaction mechanism of these many-body quantum objects are defined on the level of…
The robust approach for real-time analysis of the scanning transmission electron microscopy (STEM) data streams, based on the ensemble learning and iterative training (ELIT) of deep convolutional neural networks, is implemented on an…
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…
Photoionization of atoms immersed in an environment such as an ultracold gas is investigated. We show that the interference of two ionization pathways, one passing directly to the continuum and one accounting for scattering processes…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Photoelectron momentum distributions (PMDs) from atoms and molecules undergo qualitative changes as laser parameters are varied. We present a model to interpret the shape of the PMDs. The electron's motion is guided by a fictitious particle…
Motivation: Cellular Electron CryoTomography (CECT) enables 3D visualization of cellular organization at near-native state and in sub-molecular resolution, making it a powerful tool for analyzing structures of macromolecular complexes and…
The solid electrolyte interphase SEI critically dictates the cyclability and Coulombic efficiency of sodium-metal batteries, yet its dynamic formation mechanisms and atomic-scale evolution during electrochemical cycling remain elusive due…
The nanometric track-structure of energetic ion beams in biological media determines the direct physical damage to living cells, which is one of the main responsibles of their killing or inactivation during radiotherapy treatments or under…
The CryoEM single particle imaging method has recently received broad attention in the field of structural biology for determining the structures of biological molecules. The structures can be resolved to near-atomic resolutions after…