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 ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...

Density Functional Theory (DFT) has emerged as a cornerstone in modern computational chemistry, offering a robust framework to predict and elucidate molecular structures and reaction mechanisms. By ...

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 ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO2 reduction, oxygen ...