Related papers: Interpreting Compton anisotropy of ice Ih: a clust…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
Clustering is a common task in machine learning, but clusters of unlabelled data can be hard to quantify. The application of clustering algorithms in chemistry is often dependant on material representation. Ascertaining the effects of…
A new method for analyzing point patterns produced by the evolution of gravitational clustering is presented. The method is taken from the study of molecular liquids, where it has been introduced for making a statistical description of…
We provide a fully analytical microscopic theory for the proton correlations in water ice $I_h$. We compute the full diffuse elastic neutron scattering structure factor, which we find to be in excellent quantitative agreement with Monte…
We present recent improvements in polarization analysis with the INTEGRAL SPI data. The SPI detector plane consists of 19 independent Ge crystals and can operate as a polarimeter. The anisotropy characteristics of Compton diffusions can…
Topological properties of crystalline ice structures are studied by considering ring statistics, coordination sequences, and topological density of different ice phases. The coordination sequences (number of sites at topological distance k…
The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start…
Controlling anisotropy in self-assembled structures enables engineering of materials with highly directional response. Here, we harness the anisotropic growth of ice walls in a thermal gradient to assemble an anisotropic refractory metal…
We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our…
Dilute dipolar Ising magnets remain a notoriously hard problem to tackle both analytically and numerically because of long-ranged interactions between spins as well as rare region effects. We study a new type of anisotropic dilute dipolar…
We test claims of large-scale anisotropy in the local expansion rate using cluster scaling relations as distance indicators. Using a Bayesian forward model, we jointly fit the X-ray luminosity--temperature (LT) and thermal…
In recent years many procedures have been proposed to check the anisotropy of a dataset. We present a new simple procedure, based on a scale dependent approach, to detect anisotropy signatures in a given distribution with particular…
The propensity for ion-pairing can often dictate the thermodynamic and kinetic properties of electrolyte solutions. Fast and accurate estimates of ion-pairing can thus be extremely valuable for supplementing design and screening efforts for…
Aggregation of ice crystals is a key process governing precipitation. Individual ice crystals exhibit considerable diversity of shape, and a wide range of physical processes could influence their aggregation; despite this we show that a…
We introduce a new criterion--based on multipole dynamical correlations calculated within Reptation Quantum Monte Carlo--to discriminate between a melting vs. freezing behavior in quantum clusters. This criterion is applied to small…
We propose a geometrical characterization of amorphous liquid structures that suppress crystallization by competing locally with crystalline order. We introduce for this purpose the crystal affinity of a liquid, a simple measure of its…
This monograph reviews our current understanding of the physical dynamics of ice crystal growth, focusing on the spontaneous formation of complex structures from water vapor (called snow crystals) as a function of temperature,…
We present a new method of constraining the mass and velocity anisotropy profiles of galaxy clusters from kinematic data. The method is based on a model of the phase space density which allows the anisotropy to vary with radius between two…
In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…