Related papers: Water hexamer: Self-consistent phonons versus reve…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
A comprehensive study is presented on the short-time dynamics in suspensions of charged colloidal spheres. The explored parameter space covers the major part of the fluid-state regime, with colloid concentrations extending up to the…
A numerical method based on smoothed particle hydrodynamics with adaptive spatial resolution (SPH-ASR) was developed for simulating free surface flows. This method can reduce the computational demands while maintaining the numerical…
We derive an exact reduction of the screened second-order exchange (SOSEX) energy in the uniform electron gas to a triple integral for a specific class of single-pole screened interaction. The reduction proceeds by rescaling the frequency…
Replica exchange (REX) is one of the most widely used enhanced sampling methodologies, yet its efficiency is limited by the requirement for a large number of intermediate temperature replicas. Here we present Generative Replica Exchange…
Rational exponential integrators (REXI) are a class of numerical methods that are well suited for the time integration of linear partial differential equations with imaginary eigenvalues. Since these methods can be parallelized in time (in…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
Single-pixel imaging (SPI) is a novel technique capturing 2D images using a photodiode, instead of conventional 2D array sensors. SPI owns high signal-to-noise ratio, wide spectrum range, low cost, and robustness to light scattering.…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
Many entropy-conservative and entropy-stable (summarized as entropy-preserving) methods for hyperbolic conservation laws rely on Tadmor's theory for two-point entropy-preserving numerical fluxes and its higher-order extension via flux…
Replica Exchange (RE) simulations have emerged as an important algorithmic tool for the molecular sciences. RE simulations involve the concurrent execution of independent simulations which infrequently interact and exchange information. The…
We present a simulation protocol that allows for efficient sampling of the degrees of freedom of a solute in explicit solvent. The protocol involves using a non-equilibrium umbrella sampling method, in this case the recently developed…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
The physical mechanisms that produce the slow solar wind are still highly debated. Parker Solar Probe's (PSP's) second solar encounter provided a new opportunity to relate in situ measurements of the nascent slow solar wind with white-light…
We discuss the efficiency of the so-called parallel tempering method to equilibrate glassy systems also at low temperatures. The main focus is on two structural glass models, SiO_2 and a Lennard-Jones system, but we also investigate a fully…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
This paper presents a hybrid Sequential Convex Programming (SCP) framework for solving the unbalanced three-phase AC Optimal Power Flow (OPF) problem. The method combines a fixed McCormick outer approximation of bilinear voltage-current…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
We design and analyse an energy stable, structure preserving and well-balanced scheme for the Ripa system of shallow water equations. The energy stability of the numerical solutions is achieved by introducing appropriate stabilisation terms…
The Angstrom-scale transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO) membrane, FT-30, using non-equilibrium molecular dynamics…