Related papers: A microscopic perspective on heterogeneous catalys…
Catalysis refers to the possibility of enabling otherwise inaccessible quantum state transitions by supplying an auxiliary system, provided that the auxiliary is returned to its initial state at the end of the protocol. We show that…
The behavior of fluids in the vicinity of the liquid-gas critical point is studied within the cell fluid model framework. The analytic method for deriving the equation of state of a cell fluid model in the low-temperature region (T<Tc) is…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
We apply the stochastic thermodynamics formalism to describe the dynamics of systems of complex Langevin and Fokker-Planck equations. We provide in particular a simple and general recipe to calculate thermodynamical currents, dissipated and…
The tetraaza [Co$^\text{II}$N$_4$H]$^{2+}$ complex (\textbf{1}) is remarkable for its ability to selectively reduce CO$_2$ to CO with 45\% Faradaic efficiency and a CO to H$_2$ ratio of 3:2. We employ density functional theory (DFT) to…
Femtoscopy measures space-time characteristics of the particle emitting source created in relativistic heavy-ion collisions. It is argued that collective behavior of matter (radial flow) produces specific femtoscopic signatures. The one…
A set of Mathematica functions is presented to model classically two of the most important processes in strong field physics, namely high-order harmonic generation (HHG) and above-threshold ionization (ATI). Our approach is based on the…
We calculate the non-normalized moments of the particle multiplicity within the framework of the hadron resonance gas (HRG) model. At finite chemical potential $\mu$, a non-monotonic behavior is observed in the thermal evolution of third…
A precise estimation of the Rate of Change of Frequency (RoCoF) is crucial for secure power system operation. In fact, RoCoF is strictly related to the amount of the available physical and/or virtual inertia of the system and the severity…
A new automated method capable of accurately identifying bursting periods in single-point turbulent velocity field records is presented. Manual selection of the method sensitivity (tau*) and threshold (eT) are necessary for effective…
We introduce a simple model of heterogeneous catalysis on a disordered surface which consists of two types of randomly distributed sites with different adsorption rates. Disorder can create a reactive steady state in situations where the…
The collective behavior of secondary particles in pp - interactions at 70 GeV/c is studied. A Two Stage Gluon Model is offered to describe proceses with very high multiplicity. An active role of gluons is shown in multiparticle dynamics.…
Elementary thermal operations are thermal operations that act non-trivially on at most two energy levels of a system at the same time. They were recently introduced in order to bring thermal operations closer to experimental feasibility. A…
In this paper, a new fractional step method is proposed for simulating stiff and nonstiff chemically reacting flows. In stiff cases, a well-known spurious numerical phenomenon, i.e. the incorrect propagation speed of discontinuities, may be…
A new simple method for description of the nucleation process on the wide class of heterogeneous centers is given. The nucleation occurs on the heterogeneous centers with different heights of activation barriers. The distribution of the…
In order to improve the understanding of the low temperature combustion of ethanol, high-level ab initio calculations were performed for elementary reactions involving hydroxyethylperoxy radicals. These radicals come from the addition of…
We introduce a new class of nonlocal kinetic equations and nonlocal Fokker-Planck equations associated with an effective generalized thermodynamical formalism. These equations have a rich physical and mathematical structure that can…
Moments play a crucial role in investigating the characteristics of charged particle multiplicities in high energy interactions. The success of any model which describes the multiplicity data can be understood well by studying the…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
Many observables in QCD rely upon the resummation of perturbation theory to retain predictive power. Resummation follows after one factorizes the cross section into the rele- vant modes. The class of observables which are sensitive to soft…