Related papers: Simulating high-pressure surface reactions with mo…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
The unfolding of molecular complexes or biomolecules under the influence of external mechanical forces can routinely be simulated with atomistic resolution. To obtain a match of the characteristic time scales with those of experimental…
A mesh-free approach for modelling beam-wall interactions in particle accelerators is proposed. The key idea of our method is to use a deep neural network as a surrogate for the solution to a set of partial differential equations involving…
Computing high-dimensional potential energy surfaces for molecular systems and materials is considered to be a great challenge in computational chemistry with potential impact in a range of areas including the fundamental prediction of…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
This works presents results of activation-aided determination of threshold reaction rates in 92 209Bi, natPb, 197Au, 181Ta, 169Tm, natIn, 93Nb, 64Zn, 65Cu, 63Cu, 59Co, 19F, and 12C samples and in 121 27Al samples. All the samples were…
Rapid gamma-ray flares pose an astrophysical puzzle, requiring mechanisms both to accelerate energetic particles and to produce fast observed variability. These dual requirements may be satisfied by collisionless relativistic magnetic…
In this work, we propose and analyze optimization strategies for the VQE algorithm that combine various methods, including molecular point group symmetries (symmetry adaptation), compact excitation circuits (qubit-excitation-based),…
The structure and quantum state of the reactants have a profound impact on the kinetics and dynamics of chemical reactions. Over the past years, significant advances have been made in the control and manipulation of molecules with external…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
We explore the averaged fusion reactivity of the $p+{^{11}{\rm B}}$ reaction in tabletop laser experiments using a plasma expansion model. We investigate the energy distribution of proton beams accelerated by lasers as a function of…
Oxygen migration in silicon corresponds to an apparently simple jump between neighboring bridge sites. Yet, extensive theoretical calculations have so far produced conflicting results and have failed to provide a satisfactory account of the…
A high-repetition-rate pulsed muon source operating at approximately 50\,kHz holds the potential to improve the sensitivity of various particle physics and material science experiments involving muons. In this article, we propose utilizing…
We introduce a novel approach based on elastic and inelastic scattering rates to extract the hyper-surface of the chemical freeze-out from a hadronic transport model in the energy range from E$_\mathrm{lab}=1.23$ AGeV to…
The phase diagram of surface structures for the model catalyst RuO2(110) in contact with a gas environment of O2 and CO is calculated by density-functional theory and atomistic thermodynamics. Adsorption of the reactants is found to depend…