Ghent Quantum Chemistry Group
Our mission is provide greater chemical insight into the results of state-of-the-art quantum chemical simulations.
Constrained Wavefunction Theories
Diatomic molecules do not dissociate into fractionally charged atoms. As simple as this fact is...
Maximum Probability Domains
In classical chemistry, the Lewis model groups electrons into discrete pairs and considers them...
Generalized Hartree-Fock and Magnetism
During molecular dissociation in the presence of an external uniform magnetic field, electrons ...
The Nucleus Independent Chemical Shift
When subjecting a molecule to a uniform external magnetic field, a current is induced, which in...
Machine Learning Applied to Chemistry
Exploring machine learning methods for absolute configuration determination with vibrational circ...
