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Martin Kaupp

Explore the profile of Martin Kaupp including associated specialties, affiliations and a list of published articles. Areas
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Articles 234
Citations 1385
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Recent Articles
11.
Deng G, Reimann M, Muller C, Lu Y, Kaupp M, Riedel S
Inorg Chem . 2024 Apr; 63(16):7286-7292. PMID: 38592208
The perfluorinated silylphosphinidene, FSiP, in the triplet ground state is generated by the reaction of laser-ablated silicon atoms with PF in solid neon and argon matrices. The reactions proceed with...
12.
Schattenberg C, Kaupp M
J Phys Chem A . 2024 Mar; 128(11):2253-2271. PMID: 38456430
Local hybrid functionals containing strong-correlation factors (scLHs) and range-separated local hybrids (RSLHs) have been integrated into an efficient coupled-perturbed Kohn-Sham implementation for the calculation of nuclear shielding constants. Several scLHs...
13.
Wodynski A, Lauw B, Reimann M, Kaupp M
J Chem Theory Comput . 2024 Feb; 20(5):2033-2048. PMID: 38411554
A small set of mononuclear manganese complexes evaluated previously for their Mn hyperfine couplings (HFCs) has been analyzed using density functionals based on the exact-exchange energy density─in particular, the spin...
14.
Sievers R, Reimann M, Kub N, Rupf S, Kaupp M, Malischewski M
Chem Sci . 2024 Feb; 15(8):2990-2995. PMID: 38404370
The electron withdrawing and oxidatively stable perfluorinated Cp* ligand [C(CF)] allowed for the isolation of rare and unusually stable coinage metal complexes [M(C(CF))(PBu)] (M = Cu, Ag, Au), representing the...
15.
Mentzel P, Holzapfel M, Schmiedel A, Gunther J, Michel M, Krummenacher I, et al.
Chemistry . 2024 Jan; 30(19):e202303782. PMID: 38293898
The study focuses on the structural and photophysical characteristics of neutral and oxidized forms of N-tolanyl-phenochalcogenazines PZX-tolan with X=O, S, Se, and Te. X-ray crystal structure analyses show a pseudo-equatorial...
16.
Wolff S, Pelmenschikov V, Muller R, Ertegi M, Cula B, Kaupp M, et al.
Chemistry . 2024 Jan; 30(18):e202303112. PMID: 38258932
Nickel complexes with a two-electron reduced CO ligand (CO , "carbonite") are investigated with regard to the influence alkali metal (AM) ions have as Lewis acids on the activation of...
17.
Reimann M, Kirsch C, Sebastiani D, Kaupp M
Nat Commun . 2024 Jan; 15(1):293. PMID: 38177143
A previous controversial discussion regarding the interpretation of Rydberg spectra of gaseous dimethylpiperazine (DMP) as showing the co-existence of a localized and delocalized mixed-valent DMP radical cation is revisited. Here...
18.
Schattenberg C, Wodynski A, Astrom H, Sundholm D, Kaupp M, Lehtola S
J Phys Chem A . 2023 Dec; 127(51):10896-10907. PMID: 38100678
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation (LDA), generalized...
19.
Furst S, Kaupp M, Wodynski A
J Chem Theory Comput . 2023 Nov; 19(23):8639-8653. PMID: 37972297
Extending recent developments on strong-correlation (sc) corrections to local hybrid functionals to the recent accurate ωLH22t range-separated local hybrid, a series of highly flexible strong-correlation-corrected range-separated local hybrids (scRSLHs) has...
20.
Haasler M, Maier T, Kaupp M
J Comput Chem . 2023 Aug; 44(32):2461-2477. PMID: 37635647
In local hybrid functionals (LHs), a local mixing function (LMF) determines the position-dependent exact-exchange admixture. We report new LHs that focus on an improvement of the LMF in the core...