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Martin Kaupp

Technical University of Berlin
Max Planck Society

392

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Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?

2021 Journal of Chemical Physics
- Robin Grotjahn
- Martin Kaupp
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Iron Versus Ruthenium: Evidence for the Distinct Differences in the Electronic Structures of Hexa-1,3,5-triyn-1,6-diyl-bridged Complexes [Cp*(dppe)M}{μ-(C≡C)3}{M(dppe)Cp*}]+ (M = Fe, Ru)

2021 Organometallics
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Spin-state control of cobalt(II) and iron(II) complexes with click-derived tripodal ligands through non-covalent and fluorine-specific interactions.

2021 Dalton Transactions
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Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods.

2021 Journal of Chemical Theory and Computation
- Caspar Schattenberg
- Martin Kaupp
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Novel synthetic pathway for the production of phosgene.

2021 Science Advances
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Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal Complexes.

2021 Journal of Physical Chemistry A
- Robin Grotjahn
- Martin Kaupp
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Platinum Indolylphosphine Fluorido and Polyfluorido Complexes: An Interplay between Cyclometallation, Fluoride Migration, and Hydrogen Bonding.

2021 Chemistry: A European Journal
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Implementation and Validation of Local Hybrid Functionals with Calibrated Exchange-Energy Densities for Nuclear Shielding Constants.

2021 Journal of Physical Chemistry A
- Caspar Schattenberg
- Martin Kaupp
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Local hybrid functionals augmented by a strong-correlation model.

2021 Journal of Chemical Physics
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New Density Functional Methods to Compute Molecular Spectra:Local Hybrid Functionals, Magnetic Resonance, and more

2021 Bulletin of the American Physical Society
- Martin Kaupp
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