Only one side of a silver crystal has the right structure to trigger ice formation, revealing how these particles help clouds ...
A sophisticated analysis of experimental ARPES data confirmed that the electronic properties of each chain are truly one-dimensional, and calculations further predict an exciting phase transition. For ...
Crystal structure prediction (CSP) of organic molecules is a critical task, especially in pharmaceuticals and materials ...
My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...
Scientists use quantum many-body data and machine learning to boost density functional theory accuracy for chemistry and materials science. (Nanowerk News) A new trick for modeling molecules with ...
INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
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Machine learning workflow enables faster, more reliable organic crystal structure prediction
Prediction of crystal structures of organic molecules is a critical task in many industries, especially in pharmaceuticals ...
Researchers uncover how the surface structure of silver iodide at the atomic scale triggers ice formation in clouds, ...
An international research team has developed a new concept for redox flow batteries that uses iron and chromium ore for redox chemistry. “We are in the preliminary stages of exploring the economic ...
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