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We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
Mixed ionic electronic transfer (MIET) reactions, such as the oxygen reduction reaction (ORR) at oxide surfaces, are of paramount importance to manifold technologically highly relevant processes and fundamental understanding must be…
The dynamics of burning plasmas in tokamaks are crucial for advancing controlled thermonuclear fusion. This study applies the NeuralPlasmaODE, a multi-region multi-timescale transport model, to simulate the complex energy transfer processes…
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
Experimentally determined thermodynamic parameters are rarely reported for electrocatalytic reactions including the oxygen evolution reaction (OER). Yet, they contain unique and valuable mechanistic insight and present a missing link to…
The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction of free energy changes (G) of these intermediates and…
Advection-dominated problems are predominantly noticed in nature, engineering systems, and various industrial processes. Traditional linear compression methods, such as proper orthogonal decomposition (POD) and reduced basis (RB) methods…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical…
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions, nuclear quantum effects are often…
We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing representation (DR) of quantum fidelity to several diabatic…
Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density matrix…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
Pitting corrosion is a much-studied and technologically relevant subject. However, the fundamental mechanisms responsible for the breakdown of the passivating oxide layer are still subjects of debate. Chloride anions are known to accelerate…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…
A numerically solvable two-dimensional (2D) model, employed by the authors to study the dissociative recombination of H$_2^+$ in the ungerade symmetry [Phys. Rev. A $\mathbf{98}$, 062706 (2018)], is extended to describe the collision…
Quantum electrodynamics (qed) is used to derive the differential cross sections measured in the three new experimental internal source ensemble x-ray holographies: bremsstrahlung (BXH), fluorescence (XFH), and multiple-energy (MEXH) x-ray…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…