Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions

Glikman, D; Wyszynski, L; Lindfeld, V; Hochstädt, S; Hansen, M R; Neugebauer, J; Schönhoff, M; Braunschweig, B; (2024)

In: Journal of the American Chemical Society, 146, 8362-8371. doi:10.1021/jacs.3c14112

Forschungsartikel (Zeitschrift) | Peer reviewed | Veröffentlicht

Subsystem density-functional theory (update)

Jacob C.R.; Neugebauer J. (2024)

In: WIREs / Wiley Interdisciplinary Reviews: Computational Molecular Science, 14(1). doi:10.1002/wcms.1700

Forschungsartikel (Zeitschrift) | Peer reviewed | Veröffentlicht

Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis

Onneken, C.; Morack, T.; Soika, J.; Sokolova, O.; Niemeyer, N.; Mück-Lichtenfeld, C.; Daniliuc, C.G.; Neugebauer, J.; Gilmour, R. (2023)

In: Nature, 621, 753-759. doi:10.1038/s41586-023-06407-8

Forschungsartikel (Zeitschrift) | Peer reviewed | Veröffentlicht

Erratum: Subsystem-Based GW/Bethe-Salpeter Equation (J. Chem. Theory Comput. (2021) 17:4 (2186−2199) DOI: 10.1021/acs.jctc.0c01307)

On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry

In: , -.

| Peer reviewed

Publikationen

Betrieben von

Top-Links

Charge Regulation at the Nanoscale as Evidenced from Light-Responsive Nanoemulsions Glikman, D; Wyszynski, L; Lindfeld, V; Hochstädt, S; Hansen, M R; Neugebauer, J; Schönhoff, M; Braunschweig, B; (2024) In: Journal of the American Chemical Society, 146, 8362-8371. doi:10.1021/jacs.3c14112 Forschungsartikel (Zeitschrift) \| Peer reviewed \| Veröffentlicht
Accelerating Analytic-Continuation GW Calculations with a Laplace Transform and Natural Auxiliary Functions Tölle J.; Niemeyer N.; Neugebauer J. (2024) In: Journal of Chemical Theory and Computation, 20(5), 2022-2032. doi:10.1021/acs.jctc.3c01264 Forschungsartikel (Zeitschrift) \| Peer reviewed \| Veröffentlicht
Subsystem density-functional theory (update) Jacob C.R.; Neugebauer J. (2024) In: WIREs / Wiley Interdisciplinary Reviews: Computational Molecular Science, 14(1). doi:10.1002/wcms.1700 Forschungsartikel (Zeitschrift) \| Peer reviewed \| Veröffentlicht
Triplet Excitation-Energy Transfer Couplings from Subsystem Time-Dependent Density-Functional Theory Käfer S.; Niemeyer N.; Tölle J.; Neugebauer J. (2024) In: Journal of Chemical Theory and Computation, 20(6), 2475-2490. doi:10.1021/acs.jctc.3c01365 Forschungsartikel (Zeitschrift) \| Peer reviewed \| Veröffentlicht
Light-enabled deracemization of cyclopropanes by Al-salen photocatalysis Onneken, C.; Morack, T.; Soika, J.; Sokolova, O.; Niemeyer, N.; Mück-Lichtenfeld, C.; Daniliuc, C.G.; Neugebauer, J.; Gilmour, R. (2023) In: Nature, 621, 753-759. doi:10.1038/s41586-023-06407-8 Forschungsartikel (Zeitschrift) \| Peer reviewed \| Veröffentlicht
Automatic Generation of Auxiliary Basis Sets in Spherical Representation Using the Cholesky Decomposition Hellmann L.; Neugebauer J. (2023) In: , -. \| Peer reviewed
Erratum: Subsystem-Based GW/Bethe-Salpeter Equation (J. Chem. Theory Comput. (2021) 17:4 (2186−2199) DOI: 10.1021/acs.jctc.0c01307)
Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software In: , -. \| Peer reviewed
On the accuracy of orbital based multi-level approaches for closed-shell transition metal chemistry In: , -. \| Peer reviewed
Sterically Allowed H-type Supramolecular Polymerizations In: , . \| Peer reviewed