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

2010-2011: A4, A5, B1, B2, B3

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


Relevant News

Monday, 19. June 2017

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.

Wednesday, 16. November 2016

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“

Wednesday, 09. April 2014

Reversible [4Fe-3S] cluster morphing in an oxygen-tolerant [NiFe] hydrogenase

New article by seven UniCat groups in Nature Chemical Biology[more]

Thursday, 10. October 2013

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]

Prof. Dr. Martin Kaupp

Martin Kaupp
Technische Universität Berlin
Fakultät II Institut für Chemie
Sekretariat C 7
Straße des 17. Juni 135
Berlin , 10623
+49 30 314 79682



More information

current projects