CRC/TRR 247
At the University of Duisburg-Essen and the Ruhr-University Bochum.
With Participation of: Max Planck Institute for Chemical Energy Conversion, Max-Planck-Institut für Kohlenforschung, and Fritz Haber Institute of the Max Planck Society
Principal Investigator Rochus Schmid
Prof. Dr. Rochus Schmid
Phone: +49 234 32 24166
E-Mail
Computational Materials Chemistry
Faculty of Chemistry and Biochemistry
Ruhr-Universität Bochum
Project Area BB8: Multiscale Methods for Theoretical Spectroscopy of Oxide Surfaces under Electrochemical Conditions
The aim of project B8 is to develop and validate multi-method and multi-scale computational protocols that will be used to interpret the spectroscopic response of the real surface catalysts in greater detail
> more about B8
Curriculum Vitae
Professional career
|
Since 2015 |
Apl. Prof. for Inorganic Chemistry, Ruhr-Universität Bochum |
|
Since 2003 |
Groupleader „Computational Materials Chemistry“ at the chair of Inorganic Chemistry 2, Ruhr-Universität Bochum |
|
1999-2002 |
Groupleader at the chair of Inorganic Chemistry (Prof. W. A. Herrmann), TU München. |
|
1997-1999 |
Postdoctoral researcher at the group of Prof. Tom Ziegler, University of Calgary, Alberta, Canada |
Scientific education and dregrees
|
2009 |
Habilitation in Inorganic Chemistry Chemistry at Ruhr-Universität Bochum, Germany |
|
1997 |
Doctoral degree from the Technische Universität München |
|
1993-1997 |
Doctorate studies at the Insititute of Inorganic Chemisty of the Technische Universität München, Germany (Prof. W. A. Herrmann) |
|
1993 |
Diploma degree from the Technische Universität München |
|
1987-1993 |
Studies of chemistry (“Diplom”) at TU München |
Positions and functions
|
Since 2012 |
Study counselor of the Faculty of Chemistry and Biochemistry of the Ruhr-Universität Bochum |
|
2008-2009 |
Substitute Professor at the chair of Inorganic Chemistry II of the Universität Ulm |
Selected Publications
- S. Amirjalayer, M. Tafipolsky, R. Schmid, Molecular Dynamics Simulation of Benzene Diffusion in MOF-5: Importance of Lattice Dynamics, Angew. Chem. Int. Ed. 46, 463 (2007).
- R. Schmid, M. Tafipolsky, An Accurate Force Field Model for the Strain Energy Analysis of the Covalent Organic Framework COF-102, J. Am. Chem. Soc. 130, 12600 (2008).
- M. Tafipolsky, R. Schmid, Systematic First Principles Parameterization of Force Fields for Metal-Organic Frameworks using a Genetic Algorithm Approach, J. Phys. Chem. B 113, 1341 (2009).
- S. Amirjalayer, M. Tafipolsky, R. Schmid, Exploring Network Topologies of Copper Paddle-Wheel based Metal-Organic Frameworks with a First Principles Derived Force Field, J. Phys. Chem. C 115, 15133 (2011).
- S. Bureekaew, S. Amirjalayer, R. Schmid, Orbital directing effects in copper and zinc based paddle-wheel metal organic frameworks: the origin of flexibility, J. Mater. Chem. 22, 10249 (2012).
- S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T. K. Roy, R. Schmid, MOF-FF - A flexible first principles derived Force Field for Metal-Organic Frameworks, Phys. Stat. Sol. B 250, 1128 (2013).
- H. Oh, S. B. Kalidindi, Y. Um, S. Bureekaew, R. Schmid, R. A. Fischer, M. Hirscher, A Cryogenically Flexible Covalent Organic Framework for Efficient Hydrogen Isotope Separation by Quantum Sieving, Angew. Chem. Int. Ed. 52, 13219 (2013).
- Z. Fang, J. P. Dürholt, M. Kauer, W. Zhang, C. Lochenie, B. Jee, B. Albada, N. Metzler-Nolte, A. Pöppl, B. Weber, M. Muhler, Y. Wang, R. Schmid, R. A. Fischer, Structural Complexity in Metal‑Organic Frameworks: Simultaneous Modification of Open Metal Sites and Hierarchical Porosity by Systematic Doping with Defective Linkers, J. Am. Chem. Soc. 136, 9627 (2014).
- S. Amirjalayer, M. Tafipolsky, R. Schmid, Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation, J. Phys. Chem. Lett. 5, 3206 (2014).
- B. Konkena, K. Puring, I. Sinev, S. Piontek, O. Khavryuchenko, J. Dürholt, R. Schmid, H. Tüysüz, M. Muhler, W. Schuhmann, U. Apfel, Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation, Nature Comm. 7, 12269 (2016).