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Quantum Definition of Molecular Structure.
Lang L, Cezar HM, Adamowicz L, Pedersen TB. Lang L, et al. J Am Chem Soc. 2024 Jan 24;146(3):1760-1764. doi: 10.1021/jacs.3c11467. Epub 2024 Jan 10. J Am Chem Soc. 2024. PMID: 38199236 Free PMC article.
The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory.
Lang L, Sivalingam K, Neese F. Lang L, et al. J Chem Phys. 2020 Jan 7;152(1):014109. doi: 10.1063/1.5133746. J Chem Phys. 2020. PMID: 31914736
We recently found that the dynamic correlation dressed complete active space method fails in describing ligand field and charge transfer states in a balanced way precisely because it uses a state-averaged 0th order Hamiltonian [L. Lang and F. Neese, J. Chem. Phys. 1 …
We recently found that the dynamic correlation dressed complete active space method fails in describing ligand field and charge transfer sta …
Dietary (Poly)phenols and the Gut-Brain Axis in Ageing.
Láng L, McArthur S, Lazar AS, Pourtau L, Gaudout D, Pontifex MG, Müller M, Vauzour D. Láng L, et al. Nutrients. 2024 May 16;16(10):1500. doi: 10.3390/nu16101500. Nutrients. 2024. PMID: 38794738 Review.
841 results