Heme: From Quantum Mechanics to Oxygen Manager of Life




Greater Copenhagen area

This project aims to understand why heme, the unique molecule of our blood with iron in its center, became the central oxygen manager of life on this planet, using fundamental laws of quantum mechanics.

The project computes electronic structures and properties of spin crossover and energies of ligand binding of hemes that are important in life, and related systems important in technologies such as photodynamic therapy and molecular magnetism. We will show how quantum mechanical proeprties of hemes directly explain their importance in life and technology.

We use the quantum mechanical Linux program Turbomole, which can be learned in 1-2 weeks, leaving time for high-level studies of the fundamental quantum causes of the amazing functions of these molecules.

The project requires a good understanding of physical chemistry, interest in learning/using Linux, and some interest in quantum mechanics of life.


Background Literature

K. P. Kepp*, Coordination Chemistry Reviews, 2016, in press. "Heme: From quantum spin crossover to oxygen manager of life"

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Company / Organization

DTU Kemi


Kasper Planeta Kepp




Supervisor info

MSc Eng in Applied Chemistry


Kasper Planeta Kepp

ECTS credits

5 - 30

MSc in Physics and Nanotechnology


Kasper Planeta Kepp

ECTS credits

5 - 30

Technical University of Denmark

For almost two centuries DTU, Technical University of Denmark, has been dedicated to fulfilling the vision of H.C. Ørsted – the father of electromagnetism – who founded the university in 1829 to develop and create value using the natural sciences and the technical sciences to benefit society.

Today, DTU is ranked as one of the foremost technical universities in Europe, continues to set new records in the number of publications, and persistently increases and develops our partnerships with industry, and assignments accomplished by DTU’s public sector consultancy.

Find us here

Anker Engelunds Vej 1
Bygning 101A
2800 Kgs. Lyngby


Tlf. (+45) 45 25 25 25

CVR-nr. 30 06 09 46

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