Related papers: Determination of bonding radii from small-molecule…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
At present, neutron star radii from both observations and model predictions remain very uncertain. Whereas different models can predict a wide range of neutron star radii, it is not possible for most models to predict radii that are smaller…
We study Crystal Structure Prediction, one of the major problems in computational chemistry. This is essentially a continuous optimization problem, where many different, simple and sophisticated, methods have been proposed and applied. The…
Using gamma radiation and volumetric analysis of desorbed gas, hydrogen gas bonding sites have been created and detected in select materials. Desorption of hydrogen was followed over a benign temperature-pressure range. The extent of active…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
The x-ray diffraction (XRD) patterns reported for starch in the literature describes it as a semicrystalline polymer that indicates that amorphous and crystalline regions form it, and this is commonly accepted. However, these patterns have…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
Experiments and simulations are used to study the kinetics of crystal growth in a mixture of magnetic and nonmagnetic particles suspended in ferrofluid. The growth process is quantified using both a bond order parameter and a mean domain…
Chemical bonding is a nonlocal phenomenon that binds atoms into molecules. Its ubiquitous presence in chemistry, however, stands in stark contrast to its ambiguous definition and the lack of a universal perspective for its understanding. In…
We propose a method to overcome the usual limitation of current data processing techniques in optical and infrared long-baseline interferometry: most reduction pipelines assume uncorrelated statistical errors and ignore systematics. We use…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Tightly confined modes of light, as in optical nanofibers or photonic crystal waveguides, can lead to large optical coupling in atomic systems, which mediates long-range interactions between atoms. These one-dimensional systems can…
Atom probe tomography is frequently employed to characterize the elemental distribution in solids with atomic resolution. Here we review and discuss the potential of this technique to locally probe chemical bonds. Two processes characterize…
We show that the charge radii of neighboring atomic nuclei, independent of atomic number and charge, follow remarkably very simple relations, despite the fact that atomic nuclei are complex finite many-body systems governed by the laws of…
Information on the lattice parameter of single crystals with known crystallographic structure allows for estimations of sample quality and composition. In many cases it is suffcient to determine one lattice parameter or the lattice spacing…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…
The fields of structural biology and soft matter have independently sought out fundamental principles to rationalize protein crystallization. Yet the conceptual differences and the limited overlap between the two disciplines have thus far…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
We study a Fermi-Pasta-Ulam-like chain with realistic potentials, which models a unidimensional solid in contact with heat baths at some temperature. We formulate an explicit analytical expression for the probability density of bonding…