Related papers: Two exchange-correlation functionals compared for …
Hydrodynamic heat flow, where out-of-equilibrium phonons collectively drift in response to an applied temperature differential, has attracted renewed interest following its experimental observation in graphite at temperatures as high as 300…
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…
We have developed x-ray diffraction measurements with high energy-resolution and accuracy to study water structure at three different temperatures (7, 25 and 66 C) under normal pressure. Using a spherically curved Ge crystal an energy…
Dynamical quantities such as the diffusion coefficient and relaxation times for some glass-formers may depend on density and temperature through a specific combination, rather than independently, allowing the representation of data over…
We examine the applicability of various model profiles for the liquid/vapor interface by X-ray reflectivities on water and ethanol and their mixtures at room temperature. Analysis of the X-ray reflecivities using various density profiles…
We perform molecular dynamics simulations to investigate the diffusive motion of TIP5P water in the direction perpendicular to the two hydrophobic confining walls. To calculate the diffusion coefficient, we use the concept of the…
Isosbestic (equal absorption) points in the IR and NIR spectra of liquid water are a well known feature and they witness the existence of two populations of oscillators in the probed system. Despite it is a well known experimental fact, in…
We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…
Using the Gaussian-03 for ab initio calculations, we have studied interaction of different acid molecules with a single water molecule. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
We use computer simulation results for a dense Lennard-Jones fluid for a range of temperatures to test the accuracy of various binary collision approximations for the memory function for density fluctuations in liquids. The approximations…
We explore several potential issues that have been raised over the years regarding the "entropic droplet" scenario of activated transport in liquids, due to Wolynes and coworkers, with the aim of clarifying the status of various…
We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…
We use molecular dynamics simulations to study the exchange kinetics of water molecules at a model metal electrode surface -- exchange between water molecules in the bulk liquid and water molecules bound to the metal. This process is a rare…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach that involves sampling static calculations of various ice…
Liquids realize a highly complex state of matter in which strong competing kinetic and interaction effects come to life. As such, liquids are more challenging to understand than either gases or solids generally. In weakly interacting gases,…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals often neglect dispersion interactions, introducing potential…