845 citations · 1.6k across the 14 of their papers we have counts for
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physics.chem-ph2016★ 38 cited
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy
Alain C. Vaucher, Markus Reiher
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Ha…
physics.comp-ph2016★ 23 cited
Molecular propensity as a driver for explorative reactivity studies
Alain C. Vaucher, Markus Reiher
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations lim…