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Daniel Lefrancois
Daniel Lefrancois
Biotest AG
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
6902021
Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground-and excited-state reaction paths and the conical-intersection seam of a …
D Tuna, D Lefrancois, Ł Wolański, S Gozem, I Schapiro, T Andruniów, ...
Journal of Chemical Theory and Computation 11 (12), 5758-5781, 2015
1432015
Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz
D Lefrancois, M Wormit, A Dreuw
The Journal of Chemical Physics 143 (12), 2015
472015
The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections
D Lefrancois, D Tuna, TJ Martínez, A Dreuw
Journal of Chemical Theory and Computation 13 (9), 4436-4441, 2017
372017
Mechanism of the photoinduced uncaging reaction of puromycin protected by a 6-nitroveratryloxycarbonyl group
J Kohl-Landgraf, F Buhr, D Lefrancois, JM Mewes, H Schwalbe, A Dreuw, ...
Journal of the American Chemical Society 136 (9), 3430-3438, 2014
322014
Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator
D Lefrancois, DR Rehn, A Dreuw
The Journal of Chemical Physics 145 (8), 2016
172016
Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6π] Photocyclizations†
S Pusch, A Tröster, D Lefrancois, P Farahani, A Dreuw, T Bach, T Opatz
The Journal of Organic Chemistry 83 (2), 964-972, 2018
162018
Theoretical study of the initial non-radiative 1 Bu→ 2 Ag transition in the fluorescence quenching of s-trans-butadiene: Electronic structure methods and quantum dynamics
A Komainda, D Lefrancois, A Dreuw, H Köppel
Chemical Physics 482, 27-38, 2017
152017
Spin the light off: rapid internal conversion into a dark doublet state quenches the fluorescence of an RNA spin label
H Gustmann, D Lefrancois, AJ Reuss, DB Gophane, M Braun, A Dreuw, ...
Physical Chemistry Chemical Physics 19 (38), 26255-26264, 2017
122017
Development of Single-reference Algebraic-diagrammatic Construction Methods for the Treatment of Systems with Multi-reference Character
D Lefrancois
Ruprecht-Karls-Universität Heidelberg, 2017
2017
Ruprecht-Karls University Heidelberg
D Lefrancois
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Articles 1–11