Related papers: A tutorial review: probing molecular structure and…
The study of exotic nuclear structures, such as halo nuclei, is usually performed through nuclear reactions. An accurate reaction model coupled to a realistic description of the projectile is needed to correctly interpret experimental data.…
Suggestion of modifications of finite-dimensional QED models are proposed for interpreting chemical reactions in terms of artificial atoms and molecules on quantum dots placed in optical cavities. Moving both photons and atoms is possible…
Exascale computing holds great opportunities for molecular dynamics (MD) simulations. However, to take full advantage of the new possibilities, we must learn how to focus computational power on the discovery of complex molecular mechanisms,…
We introduce two new approximation methods for the numerical evaluation of the long-range Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interactions arising in…
We simulated the Coulomb explosion dynamics due to the fast ionization induced by high-intensity X-rays in six proteins that share similar atomic content and shape. We followed and projected the trajectory of the fragments onto a virtual…
Basic problems of the semiclassical microscopic modelling of strongly interactingsystems are discussed within the framework of Quantum Molecular Dynamics (QMD). This model allows to study the influence of several types of nucleonic…
Cryo-Electron Microscopy (cryo-EM) has emerged as a key technology to determine the structure of proteins, particularly large protein complexes and assemblies in recent years. A key challenge in cryo-EM data analysis is to automatically…
Since the discovery of electron-wave duality, electron scattering instrumentation has developed into a powerful array of techniques for revealing the atomic structure of matter. Beyond detecting local lattice variations in equilibrium…
When weakly-bound complexes are multiply excited by intense electromagnetic radiation, energy can be exchanged between neighboring atoms through a type of resonant interatomic Coulombic decay (ICD). This decay mechanism due to multiple…
Rydberg atoms are in the focus of intense research due to the peculiar properties which make them interesting candidates for quantum optics and quantum information applications. In this work we study the ionization of Rydberg atoms due to…
The propagation of light in moving media is dragged by atomic motion. The light-drag effect can be dramatically enhanced by reducing the group velocity with electro-magnetically induced transparency (EIT). We develop a systematic procedure…
Pretraining molecular representations is crucial for drug and material discovery. Recent methods focus on learning representations from geometric structures, effectively capturing 3D position information. Yet, they overlook the rich…
The interaction of strong laser fields with matter intrinsically provides powerful tools to image transient dynamics with an extremely high spatiotemporal resolution. Here, we study strong-field ionisation of laser-aligned molecules and…
There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function of time. However, direct molecular simulations are…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
The kinetic energy distribution of D$^+$ ions resulting from the interaction of a femtosecond laser pulse with D$_2$ molecules is calculated based on the rescattering model. From analyzing the molecular dynamics, it is shown that the…
Cryo-Electron Microscopy (Cryo-EM) is a Nobel prize-winning technology for determining the 3D structure of particles at near-atomic resolution. A fundamental step in the recovering of the 3D single-particle structure is to align its 2D…
The paper investigates cold molecules formation in the photoassociation of two cold atoms by a strong laser pulse applied at short interatomic distances, which lead to a molecular dynamics taking place in the light-induced (adiabatic)…
We explore a new fashion, named energy-resolved population image (EPI), to represent on an equal footing the temporary electronic transition and nuclear motion during laser-molecular interaction. By using the EPI we have intuitively…
Atomic electron tomography (AET) enables the determination of 3D atomic structures by acquiring a sequence of 2D tomographic projection measurements of a particle and then computationally solving for its underlying 3D representation.…