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Designing a model of retinal isomerization in Rhodopsin, the first step in vision, that accounts for both experimental transient and stationary state observables is challenging. Here, multi-objective Bayesian optimization is employed to…
Recent experimental results about the formation of molecular hydrogen on astrophysically relevant surfaces under conditions close to those encountered in the interstellar medium are analyzed using rate equations. The parameters of the rate…
Ultracold molecules offer remarkable opportunities to study chemical reactions at nearly zero temperature. Although significant progresses have been achieved in exploring ultracold bimolecular reactions, the investigations are usually…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
Intermolecular hydrogen transfer free radical reactions are common in the combustion process and in a number of organic chemistry reactions. Therefore, evaluating the pressure and temperature-dependent rate constants of them is of great…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition between entanglement and interaction localization. We also…
\item[Background] Temperature is an important parameter in studying many important questions in heavy-ion collisions. A thermometer based on the isobaric yield ratio (IYR) has been proposed [Ma \textit{et al.}, Phys. Rev. C \textbf{86},…
We presented a methodology to approximate the entropy production for Brownian motion in a tilted periodic potential. The approximation stems from the well known thermodynamic uncertainty relation. By applying a virial-like expansion, we…
In this conference paper we summarise the findings of a recent study, where the impact of the ultra-relativistic regime on the production of a feebly interacting dark matter particle is considered. As its population accumulates over the…
The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in…
Tight-binding models can accurately replicate the band structure and topology of crystalline systems. They have been widely used in solid-state physics due to their versatility and low computational cost. It is straightforward to build an…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
We consider a binary fluid mixture, which lies in the one-phase region near the demixing critical point, and study its transport through a capillary tube linking two large reservoirs. We assume that short-range interactions cause…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
Hot alkali metal vapors enclosed in sub-micron spectroscopic cells provide an ideal system for fundamental studies of the atom-wall and atom-light interactions at nanoscale. Here, we propose a novel approach for calculating the eigenmodes…
A collisional model of a confined quasi-two-dimensional granular mixture is considered to analyze homogeneous steady states. The model includes an effective mechanism to transfer the kinetic energy injected by vibration in the vertical…
We study the inelastic scattering rate due to the Coulomb interaction in three-dimensional Dirac/Weyl semimetals at finite temperature. We show that the perturbation theory diverges because of the long-range nature of the interaction,…
We propose a theoretical approach to estimate the permeability coefficient of substrates (permeants) for crossing membranes from donor (D) phase to acceptor (A) phase by means of molecular dynamics (MD) simulation. A fundamental aspect of…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…