Related papers: Probing vibrational energy relaxation in proteins …
Within the harmonic approximation, the effects of lattice vibration on the thermodynamics of nano-sized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated. A combination of on-lattice simulated annealing…
The time-dependent susceptibility for the finite-size mean-field Random Orthogonal model (ROM) is studied numerically for temperatures above the mode-coupling temperature. The results show that the imaginary part of the susceptibility…
In this paper we present a new variable time step criterion for the velocity-Verlet algorithm allowing to correctly simulate the dynamics of charged particles exchanging energy via Coulomb collisions while minimising simulation time. We…
The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive. Here, we present a new ab initio simulation of…
In numerically simulated vibrated beds of powder, we measure temperature under convection by the generalized Einstein's relation. The spatial temperature distribution turns out to be quite uniform except for the boundary layers. In addition…
In this article, we have considered a nonlinear nonlocal time dependent fourth order equation demonstrating the deformation of a thin and narrow rectangular plate. We propose $C^1$ conforming virtual element method (VEM) of arbitrary order,…
We propose an energy-based model (EBM) of protein conformations that operates at atomic scale. The model is trained solely on crystallized protein data. By contrast, existing approaches for scoring conformations use energy functions that…
We use the \hat c=1 matrix model to compute the potential energy V(C) for (the zero mode of) the RR scalar in two-dimensional type 0B string theory. The potential is induced by turning on a background RR flux, which in the matrix model…
Aims. Clinical data indicating a heart rate (HR) target during rate control therapy for permanent atrial fibrillation (AF) and assessing its eventual relationship with reduced exercise tolerance are lacking. The present study aims at…
Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…
Molecular dynamics simulations of a Lennard-Jones binary mixture confined in a disordered array of soft spheres are presented. The single particle dynamical behavior of the glass former is examined upon supercooling. Predictions of mode…
In this paper, we study applications of the virtual element method (VEM) for simulating the deformation of multiphase composites. The VEM is a Galerkin approach that is applicable to meshes that consist of arbitrarily-shaped polygonal and…
It is widely held that the Random Energy Model (REM) describes the freezing transition of a variety of types of heteropolymers. We demonstrate that the hallmark property of REM, statistical independence of the energies of states over…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
In this paper, we develop a high-order adaptive virtual element method (VEM) to simulate the self-consistent field theory (SCFT) model in arbitrary domains. The VEM is very flexible in handling general polygon elements and can treat hanging…
Accurate prediction of electron temperature ($T_{\rm e}$) is critical for non-equilibrium plasma applications ranging from hypersonic flight to plasma-assisted combustion. We recently proposed a thermodynamically consistent model for…
A thermal Finite Energy QCD Sum Rule is used to determine the temperature behaviour of the $\omega \rho \pi$ strong coupling. This coupling decreases with increasing $T$ and vanishes at the critical temperature, a likely signal for quark…
Protein function frequently involves conformational changes with large amplitude on timescales which are difficult and computationally expensive to access using molecular dynamics. In this paper, we report on the combination of three…
We formulate a simple harmonic mean-field model with N+1 particles and analyse the relaxation processes following a jump of one of these particles. Either the particle can jump back (single-particle route) or the other N particles adjust…