相关论文: Estimating Kinetic Rate Constants and Plug Concent…
There is a number of explicit kinetic energy density functionals for non-interacting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the…
Recent experiments revealing possible nanoscale electrostatic interactions in force generation at kinetochores for chromosome motions have prompted speculation regarding possible models for interactions between positively charged molecules…
The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe) are computed as functions of pressure using the Linearized Augmented Plane Wave method with both the local density and generalized gradient…
Accurate determination of three types of losses (dielectric, elastic and piezoelectric) in piezoelectric materials is critical, since they are closely related to the performance of high-power piezoelectric devices. The Standard k33 mode has…
The elastic constants of a discotic lyotropic nematic liquid crystal are calculated by means of a pseudo-molecular approach as functions of the micellar shape anisotropy. By assuming that the temperature dependence of the ratio of the…
Classical descriptions of enzyme kinetics ignore the physical nature of the intracellular environment. Main implicit assumptions behind such approaches are that reactions occur in compartment volumes which are large enough so that molecular…
We present a theory and accompanying importance sampling method for computing rate constants in spatially inhomogenious systems. Using the relationship between rate constants and path space partition functions, we illustrate that the…
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…
We propose a new method to compute the running coupling constant of gauge theories on the lattice. We first give the definition of the running coupling in the new scheme using the Wilson loops in a finite volume, and explain how the running…
Estimating probability density and its score from samples remains a core problem in generative modeling, Bayesian inference, and kinetic theory. Existing methods are bifurcated: classical kernel density estimators (KDE) generalize across…
In this work, the uncertainties in the dielectric constants of polar liquids, computed using molecular dynamics (MD) simulations, are compared for two different calculations schemes. Expressions of the uncertainty are derived for the…
Kinetic theory provides an elegant framework for studying dispersed particles in turbulent flows. Here the application of such probability density function (PDF)-based descriptions is considered in the context of particle clustering. The…
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to…
Biomolecular binding kinetics including the association (kon) and dissociation (koff) rates are critical parameters for therapeutic design of small-molecule drugs, peptides and antibodies. Notably, drug molecule residence time or…
Understanding transcription factor dynamics is crucial for unraveling the regulatory mechanisms of gene expression that underpin cellular function and development. Measurements of transcription factor subcellular movements are essential for…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
In this chapter we summarize recent developments in the study of kinetically constrained models (KCMs) as models for glass formers. After recalling the definition of the KCMs which we cover we study the possible occurrence of ergodicity…
For the first time the phenomenon of cellular structure coarsening are consistently analysed from the positions of kinetic, hydrodynamic and stochastodynamic theories of nonequilibrium statistical systems. Thereby micro-, meso- and…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
For Markov processes over discrete configurations, an asymptotic bound on the uncertainty of stochastic fluxes is derived in terms of the harmonic mean of decay rates with respect to the stationary distribution. This bound is necessarily…