Related papers: Second-Harmonic Scattering as a Probe of Structura…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
Frequency-domain two-dimensional Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium-nonequilibrium hybrid MD…
In the field of optics and nanophotonics, simulation of electromagnetic scattering plays a major role in the study of complex nanostructures and optical devices. The numerical analysis of scattering spectra, even for nanocavities with…
We assess the cavity molecular dynamics method for the calculation of vibrational polariton spectra, using liquid water as a specific example. We begin by disputing a recent suggestion that nuclear quantum effects may lead to a broadening…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
We outline a strategy for quantitatively evaluating the conformational characteristics of self-assembled structures using the techniques of contrast variation small angle neutron scattering. By means of basis function expansion, a case…
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number…
Scattering has usually be considered as detrimental for optical focusing or imaging. Recently, more and more research has shown that strongly scattering materials can be utilized to focus coherent light by controlling or shaping the…
We study the scattering of first and second sound waves by quantum vorticity in superfluid Helium using two-fluid hydrodynamics. The vorticity of the superfluid component and the sound interact because of the nonlinear character of these…
Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
High-harmonic spectroscopy (HHS) is a nonlinear all-optical technique with inherent attosecond temporal resolution, which has been applied successfully to a broad variety of systems in the gas phase and solid state. Here, we extend HHS to…
We investigate the linear and non-linear optical response of two-dimensional (2D) interacting electron fluids confined by a strong non-parabolic potential. We show that such fluids may exhibit higher-harmonic spectra under realistic…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Following a demonstration of how neutron diffraction with polarization analysis may be applied for the accurate determination of the coherent static structure factor of disordered materials containing substantial amounts of proton nuclei…
We first extend our recent experiments of correlation imaging through scattering media to the case of a thick medium, composed of two phase scatterers placed respectively in the image and the Fourier planes of the crystal. The spatial…