Related papers: Modeling Incomplete Conformality during Atomic Lay…
In this article we formulate and solve the problem of molecular beam diffraction when each molecule consists of two interacting bodies. Then, using our results, we present the diffraction patterns for various molecular sizes employing the…
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…
Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate…
We propose a sharp-interface model for solid-state dewetting of thin films with wetting potential, where the wetting effect is incorporated through a thickness-dependent surface energy. The model is governed by surface diffusion together…
When atoms are coupled to a common electromagnetic environment, the exchange of photons through dipole-dipole interactions leads to the emergence of cooperative effects. As a particular example, superradiance arises from spontaneous…
We devise a theory of x-ray absorption by symmetric-top molecules which are aligned by an intense optical laser. Initially, the density matrix of the system is composed of the electronic ground state of the molecules and a thermal ensemble…
Controlling the interconnection of neighboring seeds (nanoflakes) to full coverage of the textured substrate is the main challenge for the large-scale conformal growth of atomic-thick transition metal dichalcogenides by chemical vapor…
From a structural point of view, plasmonic nanoparticles are always at least two-layer structures with a dielectric layer of stabilizing, targeting, fluorescent, Raman, or other functional molecules. To optimize the optical properties of…
In this work we analyze two classes of Density-Estimation techniques which can be used to consistently couple different kinetic models of the plasma-material interface, intended as the region of plasma immediately interacting with the first…
Ultracold atom arrays in optical lattices emerge as an excellent playground for the integration of topological photonics and quantum optics. Here, we study high-order topological quantum optics in an ultracold atom metasurface intended to…
We present numerical calculations of lamellar phases of block copolymers at patterned surfaces. We model symmetric di-block copolymer films forming lamellar phases and the effect of geometrical and chemical surface patterning on the…
The high frequency performance and yield of III-V semiconductor devices such as InP HEMTs is negatively impacted by subsurface etch damage and non-uniform etch depth over the wafer. Atomic layer etching (ALE) has the potential to overcome…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Laser spectroscopy of hot atomic vapours has been studied extensively. Theoretical models that predict the absolute value of the electric susceptibility are crucial for optimising the design of photonic devices that use hot vapours, and for…
Using the high angular resolution provided by the ALMA interferometre we want to resolve the COM emission in the hot molecular core Sagittarius B2(N1) and thereby shed light on the desorption process of Complex Organic Molecules (COMs) in…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
This study introduces a novel method to investigate in-situ light transport within optically thick ensembles of cold atoms, exploiting the internal structure of alkaline-earth metals. A method for creating an optical excitation at the…
Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no…
We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…
Strong field photoemission and electron recollision provide a viable route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal resolution. However, since an {\em ab-initio} treatment of even the…