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 ...
Nature

Progress and prospects of density functional development

After years of progress, density functional theory is entering a period of rapid advancement, enabled by emerging generalized schemes, richer descriptors, machine learning, and the anticipated ...
Nature

Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory

In this work, Density Functional Theory (DFT) on Gaussian 09 W software was utilized to investigate the phenylephrine (PE) molecule (C9H13NO2). Firstly, the optimized structure of the PE molecule was ...