Martin Kaupp
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Explore the profile of Martin Kaupp including associated specialties, affiliations and a list of published articles.
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234
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1385
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Recent Articles
1.
Lehmann M, Balogun S, Reimann M, Kaupp M
Chemistry
. 2025 Mar;
:e202404662.
PMID: 40028678
A large and diverse high-level benchmark data set of computed gas-phase fluoride ion affinities (FIAs) for 71 small main-group Lewis acids is presented. It has been used to evaluate quantitatively...
2.
Berg W, Reimann M, Sievers R, Rupf S, Schlogl J, Weisser K, et al.
J Am Chem Soc
. 2025 Jan;
147(4):3039-3046.
PMID: 39806569
Herein, we report the solvent-dependent reactivity of Fe(CO) toward AsF in either anhydrous HF or liquid SO. The reaction of Fe(CO) with the superacid HF/AsF leads to the protonation of...
3.
Wodynski A, Glodny K, Kaupp M
J Chem Theory Comput
. 2025 Jan;
21(2):762-775.
PMID: 39805000
Local hybrid functionals (LHs) use a real-space position-dependent admixture of exact exchange (EXX), governed by a local mixing function (LMF). The systematic construction of LMFs has been hampered over the...
4.
Ketzel A, Li X, Kaupp M, Sun H, Schattenberg C
J Chem Theory Comput
. 2025 Jan;
21(2):871-885.
PMID: 39761482
Density functional theory (DFT) calculations have emerged as a powerful theoretical toolbox for interpreting and analyzing the experimental nuclear magnetic resonance (NMR) spectra of chemical compounds. While DFT has been...
5.
Karton A, Haasler M, Kaupp M
Chemphyschem
. 2024 Oct;
26(3):e202400750.
PMID: 39462206
Quantum chemistry plays a key role in exploring the chemical properties of highly reactive chlorine polyfluoride compounds (ClF). Here, we investigate the thermochemical properties of ClF species (n=2-6) by means...
6.
Arbuznikov A, Wodynski A, Kaupp M
J Chem Phys
. 2024 Oct;
161(16).
PMID: 39440756
Modern functionals based on the exact-exchange (EXX) energy density like local hybrid functionals (LHs) or range-separated LHs have recently received additional attention due to their advantages over established functionals when...
7.
Deng G, Reimann M, Meyer D, Xia X, Kaupp M, Riedel S
J Am Chem Soc
. 2024 Aug;
146(34):23972-23977.
PMID: 39147578
Terminal oxygen radicals involving p- and d-block atoms are quite common, but s-block compounds with an oxygen radical character remain rare. Here, we report that alkaline-earth metal beryllium atoms react...
8.
Hartmann C, Reimann M, Cula B, Kaupp M, Limberg C
Chemistry
. 2024 Jul;
30(57):e202402154.
PMID: 39082102
Aiming at intramolecular frustrated Lewis pairs (FLPs) based on soft Lewis acidic bismuth centers, a phosphine function was combined with a dichloridobismuthane unit on a phenylene backbone utilizing a scrambling...
9.
Kaupp M, Wodynski A, Arbuznikov A, Furst S, Schattenberg C
Acc Chem Res
. 2024 Jun;
57(13):1815-1826.
PMID: 38905497
ConspectusKohn-Sham density functional theory (KS DFT) is arguably the most widely applied electronic-structure method with tens of thousands of publications each year in a wide variety of fields. Its importance...
10.
Lu Y, Wodynski A, Reimann M, Medel R, Kaupp M, Riedel S
Chemistry
. 2024 Apr;
30(34):e202401015.
PMID: 38618887
The molecular IrF , IrF anions and M[IrF] (M=Na, K, Rb, Cs) ion pairs were prepared by co-deposition of laser-ablated alkali metal fluorides MF with IrF and isolated in solid...