Related papers: Second-Harmonic Scattering as a Probe of Structura…
Characterizing the interaction between water and microscopic defects is one of the long-standing challenges in understanding a broad range of cracking processes. Different physical aspects of microscopic events, driven or influenced by…
The one-dimensional scattering of a two body interacting system by an infinite wall is studied in a quantum-mechanical framework. This problem contains some of the dynamical features present in the collision of atomic, molecular and nuclear…
We consider the scattering of elastic waves by highly oscillating anisotropic periodic media with bounded support. Applying the two-scale homogenization, we first obtain a constant coefficient second-order partial differential elliptic…
Thermally excited capillary waves at fluid interfaces in binary liquid mixtures exhibit simultaneously both density and composition fluctuations. Based on a density functional theory for inhomogeneous binary liquid mixtures we derive an…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
The experimental characterization of scattering resonances in low energy collisions has proven to be a stringent test for quantum chemistry calculations. Previous measurements on the NO-H$_2$ system at energies down to $10$ cm$^{-1}$…
In a recent article, Schild et al. present what they call an alternative approach to the determination of mean free paths of electron scattering in liquid water. This by no means new approach is based on a very simplistic two channel model…
Motivated by realistic scattering processes of composite systems, we study the dynamics of a two-particle bound system which is scattered at a mirror. The physics of the scattering process will be discussed in the cases when only one…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We consider the novel properties of the Stell-Hemmer core-softened potentials. First we explore how the theoretically predicted second critical point for these potentials is related to the occurrence of the experimentally observed…
The excitation spectrum of the density collective oscillations is computed for multi-component molecular mixtures both with Coulomb and (repulsive) short-range interactions. Distinct sound-like excitations appear, governed by the…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
We have investigated the formation of helium droplets in two physical situations. In the first one, droplets are atomised from superfluid or normal liquid by a fast helium vapour flow. In the second, droplets of normal liquid are formed…
We show that the symmetries of image formation by scattering enable graph-theoretic manifold-embedding techniques to extract structural and timing information from simulated and experimental snapshots at extremely low signal. The approach…
The scattering of coherent X-rays from dynamically evolving systems is currently becoming experimentally feasible. The scattered beam produces a pattern of bright and dark speckles, which fluctuate almost independently in time and can be…
Nonlinear optics is essential for many recent photonic technologies. Here, we introduce a novel multi-scale approach to simulate the nonlinear optical response of molecular nanomaterials combining ab initio quantum-chemical and classical…
The coalescence of droplets plays a crucial role in nature and modern technology. Various experimental and theoretical studies explored droplet dynamics in 3D and on 2D solid or liquid substrates. In this paper, we demonstrate the…
It is suggested that the dynamics of liquid water has a component consisting of O^{-2z} (oxygen) anions and H^{+z} (hydrogen) cations, where z is a (small) reduced effective electron charge. Such a model may apply to other similar liquids.…
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and…