Group Members

Current Members

MSc Vanessa Angenent
PhD student

Email: vanessa.angenent [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC 02/32
Research Areas:
  • Investigation of the combustion of aromatic systems with a reactive force field
  • Atomistic modelling of char

PhD position funded by SFB/TRR 129 Oxyflame

MSc Babak Farhadi-Jahromi
PhD student

Email: Babak.Farhadi-Jahromi [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:
  • Force Field Simulations of MOFs with Dipolar Linkers in Electric Fields
  • Force Field development
Kim Kirschenberger
Master Student

Email: kim.kirschenberger [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:

Neural Network Augmented Force Fields

MSc Daniel Oelert
PhD Student

Email: daniel.oelert [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:
  • Development of the RSDFT method
  • Real Space DFT simulations of 2D periodic water-metal interfaces under electrochemical conditions

PhD position funded by CRC/TRR-247

MSc Larissa Schaper
PhD student

Email: larissa.schaper [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC 02/32
Research Areas:
  • Prediction of Paddle-wheel MOF structures by the reversed topological approach
BSc Konstantin Stracke
Master Student

Email: konstantin.stracke [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC 02/32
Research Areas:
  • ReaxFF: Describe H-abstraction in polyaromatic hydrocarbons (In-Depth Practical)

Research Students

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
MSc Roberto Amabile
PhD Student

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

PhD position funded by DEFNET until 2019.

Dr. Saeed Amirjalayer
PhD student

Current Address:
WWU Münster

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. Arcesio Castaneda Medina
PhD student

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

Group member: until 2019
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

BSc Deborah Drost
Master Student

Email: deborah.drost [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Research Areas:
  • Validation of the MOF-FF method for flexible MOFs (Bachelor Thesis)
Dr. Johannes Peter Dürholt
PhD Student

Current Address:
Evonic

Group member: until 2019
Research Areas:
  • QM/MM implementation using pydlpoly and TURBOMOLE
  • Simulation of Defect Engineered MOFs
  • MOFplus web development

DFG funded DE-MOF project.

Dr. Tapta Kanchan Roy
Postdoctoral Fellow

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • Implementation of fluctuating charge models
BSc Roshdy Karim
Master student

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • MOF-FF parameterization
Dr. Julian Keupp
PhD Student

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

Group member: until 2021
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: [at] rub.de
Phone: +49 (0)234/32
Office:
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

Dr. Gunnar Schmitz
PostDoc

Email: gunnar.schmitz [at] rub.de
Phone: +49 (0)234/32 24372
Office: NC 02/32

Group member: since 0//2020
Research Areas:

SFB-TRR 129 Oxyflame (http://www.oxyflame.de)

BSc Bastian Schnieder
Master Student

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

Group member: 2020/2021
Research Areas:
  • Cobalt oxide slabs within a Wannier modeled charge embedding
  • ReaxFF based MD simulations
Dr. Rainer Schulz
PhD student

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

Christine Schulz
Bachelor student

Email: [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • Elastic constants of MOFs
BSc Sumukh Shankar Sharadaprasad
Master Student

Email: sumukh.shankarsharadaprasad [at] rub.de
Phone: +49 (0)234/32 24304
Office: NC02/75
Dr. Siwarut Siwaipram
Visiting Student

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

Jan-Martin Österlein
BSc. Student

Email: Jan-Martin.Oesterlein [at] rub.de
Phone: +49 (0)234/32
Office:
Research Areas:
  • eLearning in the chemistry lab
  • simulation in an educational context
  • eLab progression

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