Daniel Lefrancois
0000-0002-6128-8234
8 papers found
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations
Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label
Theoretical study of the initial non-radiative 1 B → 2 A transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics
Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
Mechanism of the Photoinduced Uncaging Reaction of Puromycin Protected by a 6-Nitroveratryloxycarbonyl Group
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