Related papers: Simulating high-pressure surface reactions with mo…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the…
Quantum computing is viewed as a promising technology because of its potential for polynomial growth in complexity, in contrast to the exponential growth observed in its classical counterparts. In the current Noisy Intermediate-Scale…
Quantum chemistry provides accurate and reliable methods to investigate reaction pathways of reactive molecular systems relevant to the interstellar medium. However, the exhaustive exploration of a reactive network is often a daunting task,…
Grain surface chemistry and its treatment in gas-grain chemical models is an area of large uncertainty. Whilst laboratory experiments are making progress, there is still much that is unknown about grain surface chemistry. Further, the…
The dynamics of H atom recombination on materials of interest for a EUV lithographer was studied under a longterm low-pressure H2 plasma exposure. The similarity of the experimental plasma with the typical EUV-induced plasma over the…
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…
Today's high-intensity laser facilities produce short pulses can, in tight focus, reach peak intensities of $10^{22}\,\mathrm{Wcm}^{-2}$ and, in long focus, wakefield-accelerate electrons to GeV energies. The radiation-reaction--dominated…
Unimolecular gas phase chemical reactions could be activated by both infrared (IR) radiation and inter-molecular collision in the interstellar environment. Understanding the interplay and competition between the radiation and collision…
The two most recently published potential energy surfaces (PESs) for the HeH$_2$ complex, the so-called MR (Muchnick and Russek) and BMP (Boothroyd, Martin, and Peterson) surfaces, are quantitatively evaluated and compared through the…
With gates of a quantum computer designed to encode multi-dimensional vectors, projections of quantum computer states onto specific qubit states can produce kernels of reproducing kernel Hilbert spaces. We show that quantum kernels obtained…
The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…
We present a study of the molecular gas of seven early-type galaxies with high angular resolution data obtained as part of the mm-Wave Interferometric Survey of Dark Object Masses (WISDOM) project with the Atacama Large…
Surfaces serve as highly efficient catalysts for a vast variety of chemical reactions. Typically, such surface reactions involve billions of molecules which diffuse and react over macroscopic areas. Therefore, stochastic fluctuations are…
Based on the eigenvector continuation, which is mathematically an instance of the reduced basis method (RBM), we construct an emulator for coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb barrier.…
While the Landau-Lifshitz equation, which describes classical radiation reaction, can be solved exactly and analytically for a charged particle accelerated by a plane electromagnetic wave, no such solutions are available for quantum…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
We report combined studies on the prototypical S(^1D_2) + H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
A numerical model is presented, designed to simulate the kinetic and thermal behaviour of a porous pellet in which any gas-solid reaction is taking place. Its novelty consists in the fact that it can deal with reactions whether they are…