Group Members

Current Members

MSc. Roberto Amabile
PhD Student

Email: roberto.amabile [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC02/32
Research Areas:
  • Simulation of defects in Metal Organic Frameworks

PhD position funded by DEFNET

BSc. Vanessa Angenent
Master student

Email: vanessa.angenent [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC02/32
Research Areas:
  • Investigation and Approximation of the Kohn-Sham Linear Response Kernel for ACKS2 (in depth practical)
  • MOF-505 and NOTT-100: Comparision of simulated and experimental PXRD patterns to determine their structures (specialization)
MSc. Arcesio Castaneda Medina
PhD student

Email: arcesio.castanedamedina [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:
  • Development of the RSDFT code for the description of electrochemical interfaces (constant potential ensemble)
  • Electroplatination of copper (collaboration with ATOTECH Germany)

PhD position funded by ATOTECH

MSc. Johannes Peter Dürholt
PhD Student

Email: johannes.duerholt [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC02/32
Research Areas:
  • QM/MM implementation using pydlpoly and TURBOMOLE
  • Simulation of Defect Engineered MOFs
  • MOFplus web development

DFG funded DE-MOF project.

MSc. Julian Keupp
PhD student

Email: [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC02/32
Research Areas:
  • Defects in HKUST-1 (Bachelor Thesis)
  • Structure Prediction of Metal Organic Frameworks using the Reverse Topological Approach (Master Thesis)
  • MOFplus web development
  • Forcefield simulations of flexible MOFs:
  • Implementation of a Grand Canonical Molecular Dynamics Simulation scheme to tackle problems regarding guest adsorption in flexible Metal Organic Frameworks.

PhD funded by the DFG research program FOR2433

MSc. Dennis Pache
PhD Student

Email: dennis.pache [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:
  • MD simulation of MOF systems: gate opening (specialisation practical)
  • Polariazable and non-polarizable force fields for ion solvation (Master Thesis)
  • Investigation of solvent behaviour in the vicinity of charged surfaces via polarizable force fields (PhD project)

RESOLV funded PhD position

MSc. Rainer Schulz
PhD student

Email: rainer.schulz [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:
  • Development and Implementation of a continuum Electrolyte model (MPB) into the RSDFT code.
  • Simulation of the surface termination of Germanium single crystal surfaces under electrochemical conditions (collaboration with Dr. Andreas Erbe, MPIE Düsseldorf)

RESOLV funded PhD position

Research Students

BSc. Roshdy Karim
Master student

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • MOF-FF parameterization
Christine Schulz
Bachelor student

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • Elastic constants of MOFs
MSc. Miriam Wollenhaupt
Bachelor Student

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • Force field calculations
  • Self assembled Nano-rotors

Bachelor-Thesis

Former Members

Dr. Mohammad Alaghemandi
Postdoc

Email: mohammad.alaghemandi [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • Development of a Grand-Canonical Molecular Dynamics Method
  • Simulation of self-assembled molecular rotors and ratchets
Dr. Saeed Amirjalayer
PhD student

Current Address:
University Münster
Institute ???

Group member: 2005 till 2011
Research Areas:
  • First principles force fields for MOFs
  • Guest molecule diffusion in MOFs
  • Structure prediction and dynamic simulations of MOFs

PhD thesis: "Investigation of structural and dynamic properties of metal-organic frameworks"

Dr. Sareeya Bureekaew
Postdoc

Current Address:
Singapur
Research Areas:
  • MOF-FF parametrization
  • RTA calculations
Dr. Tapta Kanchan Roy
Postdoctoral Fellow

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • Implementation of fluctuating charge models
Dr. Christian Spickermann
Postdoctoral Fellow

Current Address:
ATOTECH GmbH Berlin
Research Areas:
  • Implementation of Gaussian charges into pydlpoly
  • QEq and charge equilibration methods
Dr. Maxim Tafipolsky
Postdoc

Current Address:
Würzburg

Group member: 2003 - 2008
Research Areas:
  • "Father of the GA"
MSc. Balwani Vishal


Email: [at] rub.de
Phone: +49 (0)234/32
Office:

Group member: May - July 2010
Research Areas:
  • isoreticular isomers of MOFs and weaver development

Former Members at the TU München

Dr. Daniel Basting
Diploma student

Current Address:
--

Group member: 2002
Research Areas:
  • Entropic contributions in gas phase reactions
  • Decomposition of trimethylgallium
Dr. Peter König
Diploma student

Current Address:
USA

Group member: 2001
Research Areas:
  • Coding of RSDFT
  • GGA-XC implementation
Dr. Birgit Wolbank
Diploma student

Current Address:
--

Group member: 2002
Research Areas:
  • CVD decomposition of the single molecule precursor BAZIGA