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Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
The feasibility of contemporary gas-grain astrochemical models depends on the availability of accurate kinetics data, in particular, for surface processes. We study the sensitivity of gas-grain chemical models to the energy barrier Ea of…
We perform a series of calculations using simulated QPUs, accelerated by the NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framework (MOF), a promising class of materials for CO$_2$ capture.…
Advancements in differential pumping and electron optics over the past few decades have enabled x-ray photoelectron spectroscopy (XPS) measurements at (near-)ambient pressures, bridging the pressure gap for characterizing realistic sample…
The problem of observing rare events is pervasive among the molecular dynamics community and an array of different types of methods are commonly used to accelerate these long timescale processes. Typically, rare event acceleration methods…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially on consistent active orbital spaces selected along the…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
Rutile GeO2 has been predicted to be an ultra-wide bandgap semiconductor suitable for future power electronics devices while quartz-like GeO2 shows piezoelectric properties. To explore these crystalline phases for application and…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
In this paper we revisit the derivation of boundary conditions for the Boltzmann Equation. The interaction between the wall atoms and the gas molecules within a thin surface layer is described by a kinetic equation introduced in [9] and…
The study of an optical beam interacting with material structures is a fundamental of nanophotonics. Computational electromagnetic solvers facilitate the rapid calculation of the scattering from material structures with arbitrary geometry…
Computational screening is indispensable for the efficient design of high-entropy alloys (HEAs), which hold considerable potential for catalytic applications. However, the chemical space of HEAs is exponentially vast with respect to the…
Supersonic beams are a prevalent source of cold molecules utilized in the study of chemical reactions, atom interferometry, gas-surface interactions, precision spectroscopy, molecular cooling and more. The triumph of this method emanates…
The use of radioactive beams opens a new frontier for fusion studies. The coupling to the continuum can be explored with very loosely bound nuclei. Experiments were performed with beams of nuclei at or near the proton and neutron drip-lines…
We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…
Dense high-energy monoenergetic proton beams are vital for wide applications, thus modern laser-plasma-based ion acceleration methods are aiming to obtain high-energy proton beams with energy spread as low as possible. In this work, we put…
We investigate the applicability of a random-matrix model to the description of non-collective excitations in heavy-ion reactions around the Coulomb barrier. To this end, we study fusion in the reaction $^{16}$O + $^{208}$Pb, taking account…