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In this work, an improved methodology for studying interactions of proteins in solution by small-angle scattering, is presented. Unlike the most common approach, where the protein-protein correlation functions $g_{ij}(r)$ are approximated…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
The phase behavior of charge-stabilized colloidal suspensions is modeled by a combination of response theory for electrostatic interparticle interactions and variational theory for free energies. Integrating out degrees of freedom of the…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
We present ALMA cycle 0 observations of the molecular gas and dust in the IR-bright mid-stage merger VV114 obtained at 160 - 800 pc resolution. The main aim of this study is to investigate the distribution and kinematics of the cold/warm…
Recently lots of efforts have been made to obtain the next to leading order and Landau-Pomeranchuk-Migdal corrections to the thermal dilepton emission rate in perturbative QCD. Here we apply these results to the plasma created in heavy ion…
Within the Closed Time Path Formalism of Thermal Field Theory we calculate the hard photon emission rate as well as the collisional energy-loss rate for a quark-gluon plasma away from chemical equilibrium. Mass singularities are shown to be…
In this paper, we develop a new decoding algorithm of a binary linear codes for symbol-pair read channels. Symbol-pair read channel has recently been introduced by Cassuto and Blaum to model channels with high write resolution but low read…
Here we report new ${\it ab initio}$ calculations of the effective recombination coefficients for the \ion{N}{ii} recombination spectrum. We have taken into account the density dependence of the coefficients arising from the relative…
We present a Monte Carlo algorithm for selectively sampling radial distribution functions and effective interaction potentials in asymmetric liquid mixtures. We demonstrate its efficiency for hard-sphere mixtures, and for model systems with…
Screening before model building is a reasonable strategy to reduce the dimension of regression problems. Sure independence screening is an efficient approach to this purpose. It applies the slope estimate of a simple linear regression as a…
Random sequential adsorption of binary mixtures of extended objects on a two-dimensional triangular lattice is studied numerically by means of Monte Carlo simulations. The depositing objects are formed by self-avoiding random walks on the…
Particle filters are broadly used to approximate posterior distributions of hidden states in state-space models by means of sets of weighted particles. While the convergence of the filter is guaranteed when the number of particles tends to…
(abridged) We study the accuracy of various approximations to cosmic shear and weak galaxy-galaxy lensing and investigate effects of Born corrections and lens-lens coupling. We use ray-tracing through the Millennium Simulation to calculate…
A scheme which allows to compute the dynamics of strongly correlated classical ions embedded into a partiallzy ionized quantum plasma by first principles molecular dynamics is presented. The dynamically screened dust approach of Joyce and…
The Monte Carlo shell model is a powerful technique for computational nuclear structure. Only a certain class of nuclear interactions, however, such as pairing and quadrupole, are free of the numerical noise known as the sign problem.This…
The effect of plasma environment on the atomic energy levels of He-like and Li-like Mg and Fe ions have been studied using Debye model. The equation-of-motion coupled-cluster (EOMCC) and Fock-space coupled-cluster (FSCC) formalisms in the…
Ideally, binary-collision algorithms conserve kinetic momentum and energy. In practice, the finite size of collision cells and the finite difference in the particle locations affect the conservation properties. In the present work, we…
Despite recent advances in protein-ligand structure prediction, deep learning methods remain limited in their ability to accurately predict binding affinities, particularly for novel protein targets dissimilar from the training set. In…
Using molecular dynamics simulations, we perform the first direct tests of three proposed models for the pair correlation functions of strongly coupled plasmas with species of unequal temperature. The models are all extensions of the…