Geometric landscapes for material discovery within energy–structure–function maps

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This article explores the conception, design, and implementation of a hypertextual map that we call hypermap. Using Giovanni Nolli's 1748 map of the city of Rome as a backbone, we conducted an experiment based on one of the routes defined by Giuseppe Vasi' ...

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

We present a new method of Ba2MgWO6 single crystal synthesis that allows to grow larger crystals using a BaCl2 and MgCl2 flux. Difficulties to grow single crystals of a size suitable for macroscopic material property measurements caused the majority of cha ...

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Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Access to metal-organic frameworks (MOFs) with enhanced me-chanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often af-fects mechanical stability. In this article, to achieve highl ...

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

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In the third study, the order-disorder phase transition of single-crystal C60 is studied using time-resolved electron microscopy. Solid C60 undergoes a first-order phase transition upon heating to 260 K. This is a structural transition from the low-tempera ...

Removal of trace CO impurities is an essential step in the utilization of Hydrogen as a clean energy source. While various solutions are currently employed to address this challenge, there is an urgent need to improve their efficiency. Here, we show that a ...

Geometric landscapes for material discovery within energy–structure–function maps

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Transhistorical Urban Landscape as Hypermap

A data-driven interpretation of the stability of organic molecular crystals

What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

Structure, heat capacity and Raman spectra of Ba2MgWO6 single crystals grown in BaCl2-MgCl2 flux

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Meteor: Meta-learning connecting earth problems observed from space

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Chemical Shift-Dependent Interaction Maps in Molecular Solids

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Topologically Better Delineation of Curvilinear Structures

Direct Observation of the Phase Transition in C60 Fullerene

Mg-incorporated sorbent for efficient removal of trace CO from H2 gas