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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…
physics.comp-ph2015★ 28 cited
Real-time feedback from iterative electronic structure calculations
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and…