Prof. Dr. Martin Kaupp
Research interests
Density functional theory, computation of NMR/EPR parameters, computational bio-inorganic chemistry, quantum chemical applications to inorganic and organometallic systems
Research Fields in UniCat
Research Field D1*
Research Field D2*
Research Field D3*
Research Field D4
Research Field E2*
Research Field E3*
* Main Research Fields
Selection of research projects
NMR/EPR properties under perturbation theoretical inclusion
Develepment of one-two- and four-component relativistic all-electron appoaches
MAG-ReSpect program
New density functionals
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Relevant News
Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes
Invited for the cover of this issue is the group of Martin Kaupp at the Technical University Berlin. The image depicts remark-ably general and large trans ligand effects on NMR shifts in 5d transition-metal complexes, and their main MO origins.
Pseudo-contact shifts in the NMR spectrum of an entire paramagnetic catalytic metalloprotein domain
New paper of Martin Kaupp‘s UniCat research group in the journal „Angewandte Chemie“
Reversible [4Fe-3S] cluster morphing in an oxygen-tolerant [NiFe] hydrogenase
New article by seven UniCat groups in Nature Chemical Biology[more]
Nature is arbitrarily complex
Excerpts from Die Zeit article, „Das Leben ist ein Nanofilm“ (Life is a nanofilm) by Paul Janositz The Nobel Prize Awardees in Chemistry 2013 are film producers. Using their simulation techniques, biochemistry taking place in our body becomes visib[more]