Related papers: Simulating high-pressure surface reactions with mo…
Scanning probe microscopy (SPM) investigations of on-surface chemistry on passivated silicon have only shown in-plane chemical reactions, and studies on bare silicon are limited in facilitating additional reactions…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…
We demonstrate the applicability of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) to model electron transfer reactions occurring on solid-liquid interfaces. Specifically, we consider the reduction of O$_2$…
The dynamics of energetic particles in strong electromagnetic fields can be heavily influenced by the energy loss arising from the emission of radiation during acceleration, known as radiation reaction. When interacting with a high-energy…
The heavy-ion fusion reactions induced by neutron-rich nuclei are investigated with the improved quantum molecular dynamics (ImQMD) model. With a subtle consideration of the neutron skin thickness of nuclei and the symmetry potential, the…
We investigate the near-surface relaxation of freestanding atactic \glsdesc{ps} films with molecular dynamics simulations. As in previous coarse-grained simulations, relaxation times for backbone segments and phenyl rings are linked to…
Using a multiple-image reconstruction method applied to a harmonically trapped Bose gas, we determine the equation of state of uniform matter across the critical transition point, within the local density approximation. Our experimental…
For the successful generation of ion-beam-driven high energy density matter and heavy ion fusion energy, intense ion beams must be transported and focused onto a target with small spot size. One of the successful approaches to achieve this…
The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
Cryogenic buffer gas sources are ubiquitous for producing cold, collimated molecular beams for quantum science, chemistry, and precision measurements. The molecules are typically produced by laser ablating a metal target in the presence of…
Two aspects of the contribution of grazing incidence fast atom diffraction (GIFAD) to molecular beam epitaxy (MBE) are reviewed here: the ability of GIFAD to provide \emph{in-situ} a precise description of the atomic-scale surface topology,…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
The search for new computational tasks of quantum chemistry that can be performed on current quantum computers is important for the development of quantum computing and quantum chemistry. Although calculations of chemical reactions have a…
Recent developments for mathematical modeling and numerical simulation of biomolecular systems raise new demands for qualified, stable, and efficient surface meshing, especially in implicit-solvent modeling. In our former work, we have…
As new laser facilities are developed with intensities on the scale of 10^22 - 10^24 W cm^-2 , it becomes ever more important to understand the effect of strong field quantum electrodynamics processes, such as quantum radiation reaction,…
Probing the reaction mechanisms of supramolecular processes in soft- and biological matter, such as protein aggregation, is inherently challenging. These processes emerge from the simultaneous action of multiple molecular mechanisms, each…
We present an exact calculation of the mean first-passage time to a small target on the surface of a 2D or 3D spherical domain, for a molecule performing surface-mediated diffusion. This minimal model of interfacial reactions, which…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…