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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


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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

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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


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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


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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

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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


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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)


Read more about Gunnar
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
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