Principal Investigator Rochus Schmid

Prof. Dr. Rochus Schmid

Phone: +49 234 32 24166

Personal Website

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

Scientific education and dregrees

Positions and functions

Selected Publications

  1. 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).
  2. 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).
  3. 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).
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).