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Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
Novel ordered intermetallic compounds have stimulated much interest. Ru-Al alloys are a prominent class of high-temperature structural materials, but the experimentally reported crystal structure of the intermetallic Ru2Al5 phase remains…
The inability of standard models to explain the flux ratios in many 4-image gravitational lenses has been cited as evidence for significant small-scale structure in lens galaxies. That claim has generally relied on detailed lens modeling,…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
In high energy physics point to point resolution is a key prerequisite for particle detector pixel arrays. Current and future experiments require the development of inner-detectors able to resolve the tracks of particles down to the micron…
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb explosion imaging has emerged as a promising…
Many young star clusters appear to be fractal, i.e. they appear to be concentrated in a nested hierarchy of clusters within clusters. We present a new algorithm for statistically analysing the distribution of stars to quantify the level of…
Solving crystal structures from kinematical X-ray or electron diffraction patterns of single crystals requires many more diffracted beams to be recorded than there are atoms in the structure, since the phases of the structure factors can…
Single-particle reconstruction in cryo-electron microscopy (cryo-EM) is an increasingly popular technique for determining the 3-D structure of a molecule from several noisy 2-D projections images taken at unknown viewing angles. Most…
We present n-1 different embeddings of string polytopes of type A. We characterize their compatibility with the crystal structure on the string polytopes, and formulate a conjecture describing how to obtain n-1 different atomic…
The energy resolution of PWO crystals and their dependence on the incoming energy has been investigated. The crystals used were first prototype crystals of a new generation, characterized by a higher light yield. Two crystal types with…
For one-neutron halo nuclei, the cross section for elastic scattering and breakup at intermediate energy exhibit similar angular dependences. The Recoil Excitation and Breakup (REB) model of reactions elegantly explains this feature. It…
Semidefinite programs (SDPs) often arise in relaxations of some NP-hard problems, and if the solution of the SDP obeys certain rank constraints, the relaxation will be tight. Decomposition methods based on chordal sparsity have already been…
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…
MINFLUX (Minimal Photon Flux) is a single-molecule imaging technique capable of resolving fluorophores at a precision of <5 nm. Interpretation of the point patterns generated by this technique presents challenges due to variable emitter…
We explore a separable resolution-of-the-identity formalism built on quadratures over limited sets of real-space points designed for all-electron calculations. Our implementation preserves in particular the use of common atomic orbitals and…
In this paper, a method for solving the initial structure of an off-axis multi-mirror system applied to extreme ultraviolet (EUV) lithography using a paraxial ray-tracing algorithm based on Seidel aberration theory is proposed. By tracing…
We present a high-throughput, end-to-end pipeline for organic crystal structure prediction (CSP) -- the problem of identifying the stable crystal structures that will form from a given molecule based only on its molecular composition. Our…
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…
With the rapid advancement of decentralized applications, smart contract security faces severe challenges, particularly regarding atomicity violations in complex logic such as Oracle and NFT contracts. Rigid rule sets often limit…