The Magazine of Chemistry Europe

The choice of exchange correlation function in time-dependent density functional theory (TD-DFT) has a great impact on accuracy

The right choice of the basis set in quantum chemical calculations has a huge impact on the quality of the results 

Despite its importance, the theoretical foundations of Spin-DFT are not discussed clearly in the literature and text books

Quantum chemists hope to provide greater insights into areas as diverse as magnetic devices and metabolic processes in the human body

Comparison of different computational methods to find the best theoretical methods for discovering large molecular structures

Sanibel Symposium organizers and the International Journal of Quantum Chemistry award two young quantum chemists

Size of the QM region affects active site in quantum-mechanical molecular-mechanical molecular dynamics study of biomolecules

One of the oldest meetings in Quantum Chemistry, proceedings published in the International Journal of Quantum Chemistry

Damping function shows closer connection to reality than traditional zero damping method in density functional theory (DFT) calculations

Evaluation of seven commonly used programs on protein docking databases