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Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
A methodology is developed to identify clusters in a bulk phase which are topologically equivalent to certain reference clusters. The selected reference clusters are the Morse clusters with 13 or less atoms and the 13 atom clusters found in…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
Symmetry equations are obtained for the rigidity matrices associated with various forms of infinitesimal flexibility for an idealised bond-node crystal framework $\C$ in $\bR^d$. These equations are used to derive symmetry-adapted…
We define a category of divided Dieudonn\'e crystals which classifies p-divisible groups over schemes in characteristic p with certain finiteness conditions, including all F-finite noetherian schemes. For formally smooth schemes or locally…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
We give a crystal structure on the set of Gelfand-Tsetlin patterns which parametrize bases for finite-dimensional irreducible representations of the general linear Lie algebra. The crystal data are given in closed form, expressed using…
Given a partition $\lambda$ corresponding to a dominant integral weight of $\mathfrak{sl}_n$, we define the structure of crystal on the set of 5-vertex ice models satisfying certain boundary conditions associated to $\lambda$. We then show…
This work presents the structural decomposition of a sample of 11 disk galaxies, which span a range of different morphological types. The U, B, V, R, and I photometric information given in Paper I (color and color-index images and…
The structural solution problem can be a daunting and time consuming task. Especially in the presence of impurity phases, current methods such as indexing become more unstable. In this work, we apply the novel approach of semi-supervised…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
We describe a set $\mathcal{R}^{\infty}$ consisting of tuples of integer sequences and provide certain explicit maps on it. We show that this defines a semiregular crystal for $\mathfrak{sl}_{n+1}$ and $\mathfrak{sp}_{2n}$ respectively.…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
A crystallographic arrangement is a set of linear hyperplanes satisfying a certain integrality property and decomposing the space into simplicial cones. Crystallographic arrangements were completely classified in a series of papers by…
For each $n\geqslant3$, we construct an uncountable family of models of the crystal of the basic $U_q(\hat{\mathfrak{sl}}_n)$-module. These models are all based on partitions, and include the usual $n$-regular and $n$-restricted models, as…
Among the thirty-two crystallographic point groups, 432 is the only one that lacks an inversion center but does not exhibit piezoelectricity. A gyroidal structure belongs to point group 432 and shows characteristic physical properties…