Molecular Theory and Spectroscopy

Molecular Theory and Spectroscopy

Our department is interested in fundamental science related to the activation of small molecules by transition metals in a broad sense as well as in the development and application of quantum chemical methods. The activities of the group span the three major, interrelated areas:

I.   Development of new quantum chemical methods
II.  Computational chemistry
III. Molecular spectroscopy

The leading overall motivation is to unravel reaction mechanisms of complex, transition metal catalyzed reactions at the electronic structure level. As the experimental means of addressing electronic structure involves various forms of spectroscopy, a thorough understanding of structure/spectra relationships is of paramount importance (and clearly branches into the area of material science). Furthermore, the characterization of reaction intermediates can in almost all cases only proceed through a thorough interpretation of spectra taken under transient or quench conditions.

The department for molecular theory and spectroscopy takes a rather unique approach to the analysis of catalytic reactions. The focus of the work is a close interconnection between theory and experiment. On the experimental side, a wide range of spectroscopic methods is used  to study catalytic systems, partially under in-operando conditions. The spectroscopic data contains information about the geometric and electronic structures of the systems under investigation. The information content of the data can, however, only be fully developed by supplementing the experimental data with quantum chemical calculations. In this way, one not only is able to interpret the experimental data to its full capacity but also obtains critical feedback about the validity of the calculations. The insights obtained about electronic structures and reaction mechanisms help in the design of new, improved catalysts. This approach can be implemented in all areas of catalysis including homogeneous, heterogeneous and biological catalysis and therefore complements the activities of the other departments at the MPI Kofo. In addition to chemical applications, the department is also deeply involved in the development of new theoretical methods with a focus on theoretical spectroscopy and highly accurate correlated wavefunction approaches to large molecular systems. The offspring of these efforts is the ORCA program, a general purpose quantum chemistry suite that belong to the most widely used electronic structure packages world wide.

Introduction:

<span>24.07.2015: In this lecture Frank Neese from the Max Planck Institute for Chemical Energy Conversion discusses the foundations of theoretical chemistry for a non-specialist audience. Starting from basic first principles, the lecture discusses the many particle Schrödinger equation and the meaning of electronic states and their energies before moving on to discuss various approximation schemes.</span>

Introduction to Quantum Chemical Methods

24.07.2015: In this lecture Frank Neese from the Max Planck Institute for Chemical Energy Conversion discusses the foundations of theoretical chemistry for a non-specialist audience. Starting from basic first principles, the lecture discusses the many particle Schrödinger equation and the meaning of electronic states and their energies before moving on to discuss various approximation schemes.
https://www.youtube.com/watch?v=Jaa6gmOhcUA

Research Topics:

In our group, the large-scale quantum chemistry program ORCA is developed. ORCA is a highly-efficient, flexible and user friendly quantum chemistry program that is intensely used by a quickly growing user community of about 15,000 researchers worldwide. Its features are fully described elsewhere[2] [more]
Our computational chemistry applications center around the reactions depicted above. Areas of recent interest are centered around: [more]
The department is involved in a wide range of advanced spectroscopic experiments that are aimed at obtaining geometric and electronic structure information on stable as well as transient open-shell transition metal species. Apart from standard laboratory equipment UV/vis, IR Raman, Fluorescence and NMR spectroscopy) the department focuses on the following techniques: [more]

News:

Mülheim researcher heads the famous Swiss Chemical Society conference more

Bismuth is the heaviest of the stable elements - all subsequent elements are radioactive.

To be able to exploit the advantages of elements and their molecular compounds in a targeted manner, chemists have to develop a fundamental understanding of their properties. In the case of the element bismuth, a team from the Max Planck Institut für Kohlenforschung has now taken an important step. more

Prof. Frank Neese, director at the Max-Planck-Institut für Kohlenforschung

The Max-Planck-Institut für Kohlenforschung is delighted about the great response to the work of its scientists - for example Prof. Frank Neese, Director of the Department of Molecular Theory and Spectroscopy. more

Academy from Brandenburg honors Frank Neese 

The Berlin-Brandenburg Academy of Sciences and Humanities has announced Frank Neese, director at the Max-Planck-Institut für Kohlenforschung, as one of their new members. more

An exchange from which both sides benefit: School students of the Karl Ziegler Schule spend an experimental day at the MPI

Polymer chemistry is on the curriculum of secondary schools so that high school students are familiar to run reactions on polymerization in the school lab. But why not visit the place where a groundbreaking process for the production of plastics at low pressure was discovered? This becomes even more evident when you consider that Karl Ziegler – the namesake of the school – invented it just around the corner at the Max-Planck-Institut für Kohlenforschung.

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