1. Effective Bounds for Induced Size-Ramsey Numbers of Cycles 

   Bradac, Domagoj; Draganic, Nemanja; Sudakov, Benny (2024)

   Combinatorica

   The induced size-Ramsey number r <^> ind k ( H ) \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\hat{r}_\text {ind}<^>k(H)$$\end{document} of a graph H is the smallest number of edges a (host) graph G can have such that for any k-coloring of its edges, there ...

   Journal Article

2. QMugs 1.1: Quantum mechanical properties of organic compounds commonly encountered in reactivity datasets 

   Neeser, Rebecca M.; Isert, Clemens; Stuyver, Thijs; et al. (2023)

   CHEMICAL DATA COLLECTIONS

   Here, the Quantum Mechanical Properties of Drug-like Molecules (QMugs) dataset is expanded to facilitate its use as training data for surrogate machine learning models to predict quantum mechanical properties for tasks related to chemical reactivity. Small molecules from reaction databases as well as charged and boron-containing compounds from ChEMBL were added. Each of these compounds was passed through a pipeline of MMFF94s/UFF conformer ...

   Journal Article

3. Advances in Oxygen Isotope Analysis of Phosphate by Electrospray Orbitrap Mass Spectrometry for Studying the Microbial Metabolism of Microorganisms 

   Bernet, Nora M.; Hofstetter, Thomas B. (2024)

   Chimia

   Understanding the impact of human activities on the metabolic state of soil and aquatic environments is of paramount importance to implement measures for maintaining ecosystem services. Variations of natural abundance 18O/16O ratios in phosphate have been proposed as proxies for the holistic assessment of metabolic activity given the crucial importance of phosphoryl transfer reactions in fundamental biological processes. However, instrumental ...

   Journal Article

4. Structural basis of the Meinwald rearrangement catalysed by styrene oxide isomerase 

   Khanppnavar, Basavraj; Choo, Joel P. S.; Hagedoorn, Peter-Leon; et al. (2024)

   Nature Chemistry

   Membrane-bound styrene oxide isomerase (SOI) catalyses the Meinwald rearrangement-a Lewis-acid-catalysed isomerization of an epoxide to a carbonyl compound-and has been used in single and cascade reactions. However, the structural information that explains its reaction mechanism has remained elusive. Here we determine cryo-electron microscopy (cryo-EM) structures of SOI bound to a single-domain antibody with and without the competitive ...

   Journal Article

5. Solving Intractable Chemical Problems by Tensor Decomposition 

   Glaser, Nina; Reiher, Markus (2024)

   Chimia

   Many complex chemical problems encoded in terms of physics-based models become computationally intractable for traditional numerical approaches due to their unfavorable scaling with increasing molecular size. Tensor decomposition techniques can overcome such challenges by decomposing unattainably large numerical representations of chemical problems into smaller, tractable ones. In the first two decades of this century, algorithms based ...

   Journal Article

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