Related papers: Using Partial Structure R1 to Determine Small-Mole…
Single molecule X-ray scattering experiments with free electron lasers have opened a new route to the structure determination of biomolecules. Because typically only very few photons per scattering image are recorded and thus the…
Consistently predicting biopolymer structure at atomic resolution from sequence alone remains a difficult problem, even for small sub-segments of large proteins. Such loop prediction challenges, which arise frequently in comparative…
The projected electrostatic potential of a thick crystal is reconstructed at atomic-resolution from experimental scanning transmission electron microscopy data recorded using a new generation fast- readout electron camera. This practical…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Atomic norm minimization (ANM) is a key approach for line spectral estimation (LSE). Most related algorithms formulate ANM as a semidefinite programming (SDP), which incurs high computational cost. In this letter, we revisit the ANM problem…
Crystal structure prediction (CSP) has emerged as one of the most important approaches for discovering new materials. CSP algorithms based on evolutionary algorithms and particle swarm optimization have discovered a great number of new…
To obtain an electron-density map from a macromolecular crystal the phase-problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitantly the determination of the heavy atom substructure. This is…
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…
In this work we present RESCU, a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. We demonstrate that RESCU can compute the electronic structure properties of systems comprising many thousands of atoms using modest…
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic…
Sparse coding consists in representing signals as sparse linear combinations of atoms selected from a dictionary. We consider an extension of this framework where the atoms are further assumed to be embedded in a tree. This is achieved…
While electron microscopy offers crucial atomic-resolution insights into structure-property relationships, radiation damage severely limits its use on beam-sensitive materials like proteins and 2D materials. To overcome this challenge, we…
PCrystalX-Web is a web application developed to be easy and fast to use. The purpose of the software is that researchers from any area are able to use two methods to analyze an X-ray diffraction pattern more straightforwardly. With the full…
A novel method, termed Reduced Dimensionality Cluster Identification, RDCI, is presented, for the identification and quantitative description of clusters formed by N objects in three dimensional space. The method consists of finding a path,…
In this paper, we demonstrate that atom probe tomography (APT) can be applied to small-molecule organic materials. We show that APT can provide an unprecedented combination of mass resolution of $\lt 1~\mathrm{Da}$, spatial resolution of…
We calculate the structure properties of protoneutron star such as equation of state, maximum mass, radius and temperature profile using the lowest order constrained variational method. We show that the mass and radius of protoneutron star…
Detecting structural chromosomal abnormalities is crucial for accurate diagnosis and management of genetic disorders. However, collecting sufficient structural abnormality data is extremely challenging and costly in clinical practice, and…
Model identification is a crucial problem in chemical industries. In recent years, there has been increasing interest in learning data-driven models utilizing partial knowledge about the system of interest. Most techniques for model…
The study of combinations of drugs/drug-schedules gained increasing attention in various therapeutic areas recently. In oncology, the aim of phase I combination clinical trial is to find the maximum tolerated combination (MTC). Many…