9 papers · ranked by Valyu relevance
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We report a new charge model and a new general small molecule force field. Here, we address the development and benchmarking of both the Open Force Field (OpenFF) AshGC charge model, as well as the Sage 2.3.0 small molecule force field for drug-like molecules. AshGC is a graph neural network-based method for efficient…
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We present an open source collection of scripts and programs for the setup, management and evaluation of calculations with the Vienna ab-initio simulation package (VASP), called utils4VASP. It contains 20 independent Python scripts and Fortran programs, all with a unified and intuitive handling concept based on command…
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A definitive answer on the existence and magnitude of the negative thermal expansion (NTE) and the 13C nuclear magnetic resonance (NMR) signature in C60 fullerene has been previously demonstrated using quantum-mechanical treatments of thermal rovibrational motion. This approach, while accurate, is computationally…
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Metal–organic frameworks (MOFs) hold immense potential for applications from separations to catalysis, yet their long-term behaviour across real-world environments remains unclear. Here we introduce a hierarchical exposure framework that tracks the structural and chemical transformations in the archetypal zirconium MOF…
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Metal–organic frameworks (MOFs) are entering water technologies on the premise that abiotic stability predicts ecological safety. We overturn this assumption by showing that UiO-66—often regarded as chemically and structurally robust- remains intact after 7-day ageing in natural borehole water yet undergoes rapid…
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Machine learning interatomic potentials (MLPs) are promising for accelerating simulation of ion transport in all-solid-state battery materials, but their accuracy across diverse material compositions and symmetries remains unquantified. Here, we systematically benchmark six state-of-the-art MLPs, namely CHGNet…
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Herein we present the two-step synthesis of two new 2-naphthyl substituted Carbodiphosphoranes (CDPs). In the first step either two equivalents of P(Naph)Ph2 (Naph = 2-naphthyl-) and CH2Br2 or P(Naph)Ph2 and [Ph3P(CH2Br)]Br are reacted whereby the symmetrical bis phosphonium salt 1a and the unsymmetric salt 1b are…
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The quest to develop safe, high-energy-density storage devices has led to many innovations in the field of lithium-ion batteries (LIBs), solid-state batteries (SSBs) being a promising development for next-generation energy storage. However, moving to solid-state electrolytes introduces novel degradation modalities, a…
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Expanding the pore size of zeolites beyond the microporous regime has long been constrained by conventional organic structure-directing agents (OSDAs). Here we report JU-69, a mesoporous pure-silica zeolite featuring one-dimensional 36-ring channels, which represent the largest apertures observed in any tetrahedral…