Morning Overview on MSN

New method predicts how stretching metals shifts catalytic activity

A computational method published in Cell Reports Physical Science offers a transferable way to predict how lattice strain shifts adsorption energies and reaction barriers across multiple ...
EurekAlert!

Impact of pressure on perovskite MSnX3 (M = Li, Na; X = Cl, Br, I): A density functional theory study

In a significant stride towards sustainable energy solutions, a team of international researchers has uncovered the effects of pressure on the properties of tin-based halide perovskites, potentially ...
Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

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 ...
C&EN

Machine learning helps improve accuracy and efficiency of small-molecule calculations

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...