Non-uniform sampling to enhance the performance of compact NMR for characterizing new psychoactive substances

von Castaing-Cordier, Thomas
Veröffentlicht in: Magnetic resonance in chemistry : MRC (2024)

A mountaineering strategy to excited states Accurate vertical transition energies and benchmarks for substituted benzenes

von Loos, Pierre-François
Veröffentlicht in: Journal of computational chemistry (2024)

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction

von Hubin, Pierre O
Veröffentlicht in: Journal of computational chemistry (2016)

Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals

von Jacquemin, Denis
Veröffentlicht in: Journal of computational chemistry (2008)

Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems

von Jacquemin, Denis
Veröffentlicht in: Journal of computational chemistry (2002)