Cycloaddition reactions represent a cornerstone of synthetic organic chemistry, facilitating the formation of cyclic structures through concerted pericyclic processes. Traditionally explained via ...

Electron orbitals show where and how electrons move around atomic nuclei and molecules. In modern chemistry and physics, they have proven to be a useful model for quantum mechanical description and ...

Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...