Related papers: A microscopic perspective on heterogeneous catalys…
A good understanding of the transverse momentum $(p_T)$ spectra is pivotal in the study of QCD matter created during the heavy-ion collision. Considering the difference in the underlying particle production mechanism, $p_T$ spectra can be…
A method based on Monte Carlo techniques is presented for evaluating thermonuclear reaction rates. We begin by reviewing commonly applied procedures and point out that reaction rates that have been reported up to now in the literature have…
The efficiency of water electrolysis in a photoelectrochemical cell is largely limited by the oxygen evolution reaction (OER) at its semiconductor photoanode. Reaction rate constants are key to investigating the slow kinetics of the…
The one--loop effective action for a slowly varying electromagnetic field is computed at finite temperature and density using a real-time formalism. We discuss the gauge invariance of the result. Corrections to the Debye mass from an…
In nonequilibrium chemical reaction systems, a fundamental relationship between unbalanced kinetic one-way fluxes and thermodynamic chemical driving forces is believed to exists. However this relation has been rigorously demonstrated only…
A detailed analysis of transverse momentum spectra of several identified hadrons in high energy collisions within the canonical framework of the statistical model of hadronisation is performed. The study of particle momentum spectra…
Aspects of the dynamical glass transition are considered within a mean field spin glass model. At the dynamical transition the the system condenses in a state of lower entropy. The difference, the information entropy or complexity, is…
The reaction systems, 64Zn + 58Ni, 64Zn + 92Mo, 64Zn + 197Au, at 26A, 35A and 47A MeV, have been studied both in experiments with a 4$\pi$ detector array, NIMROD, and with Antisymmetrized Molecular Dynamics model calculations employing…
Folding of RNA is subject to a competition between entropy, relevant at high temperatures, and the random, or random looking, sequence, determining the low- temperature phase. It is known from numerical simulations that for random as well…
We formulate empirically the rapidity density distribution of produced particles in multiple particle production. The assumed mechanism is that the produced particles are emitted isotropically from several emitting centers, located on the…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…
Motivation: The design of enzymes is as challenging as it is consequential for making chemical synthesis in medical and industrial applications more efficient, cost-effective and environmentally friendly. While several aspects of this…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
We consider renewal stochastic processes generated by non-independent events from the perspective that their basic distribution and associated generating functions obey the statistical-mechanical structure of systems with interacting…
Electrocatalytic CO$_2$RR is an interfacial process, involving a minimum of three phases at the contact point of gaseous CO$_2$ with the electrodic surface and the liquid electrolyte. As a consequence, surface chemistry at composite…
Electrokinetic flow can be generated as a highly coupled phenomenon among velocity field, electric conductivity field and electric field. It can exhibit different responses to AC electric fields in different frequency regimes, according to…
A general formalism is developed for constructing modified Hamiltonian dynamical systems which preserve a canonical equilibrium distribution by adding a time evolution equation for a single additional thermostat variable. When such systems…
Markov state models (MSMs) are a powerful tool to analyze and coarse-grain complex dynamical data into interpretable kinetic processes. This capability is particularly important in heterogeneous catalysis, where a medley of reactants and…
In this study, we introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is validated on the extensively explored…