Electricity flows through our cables, but some energy is lost as heat. These losses could be avoided thanks to ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: Deciding whether the electromagnetic fields in molecular polaritons should be ...

Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

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 ...

A new computational study reveals that polyethylene furanoate (PEF) — a bio-based polyester — has markedly stronger ...

Power functional theory is a new approach that makes it possible to describe precisely the dynamics of many-particle systems over time. Physicists at the University of Bayreuth are among the ...