→ People

Daniel Sebastiani

Group leader

Daniel Sebastiani

Projects:

phone: +49 6131 379 260
email: sebastia[at]mpip-mainz.mpg.de

Dmytro Dudenko

PostDoc

Dmytro Dudenko

Projects:

  • Ab-initio calculationf of supramolecular structure and molecular dynamics of functional materials
  • Spectroscopic fingerprints of supramolecular packing

phone: +49 6131 379 128
email: dudenko[at]mpip-mainz.mpg.de

Guillermo Ludueña

Ph.D. student

Guillermo Luduena

Projects:

  • Modeling of nuclear quantum effects
  • Simulation of proton conductors and hydrogen storage materials

phone: +49 6131 379 215
email: luduena[at]mpip-mainz.mpg.de

Hossam Elgabarty

Visiting PhD student

Hossam Elgabarty

Projects:

  • Aqueous solvation and calculation of EPR parameters under realistic conditions

phone: +49 6131 379 216
email: elgabarty[at]mpip-mainz.mpg.de

 

 

Former Members

Sittipong Komin

PhD student
10/2003-2/2009

 

Projects:

  • Hybrid quantum/classical modeling (QM/MM)
  • NMR chemical shifts within the QM/MM scheme
  • Solution NMR chemical shifts

Present affiliation:

  1. Department of Physics, Ubonratchathanee University, Thailand
    email: sittipong.komin@gmail.com
Sittipong Komin

Jochen Schmidt

PhD student, PostDoc
4/2004-9/2007, 10/2008-12/2008

 

Projects:

  • Nuclear quadrupole couplings and NMR chemical shifts in supramolecular systems
  • Finite termperature effects on spectroscopic properties / quantum effects
  • Ab-initio simulations of shock waves / constant pressure (CP2K)
  • Method development in CP2K

Present affiliation:

  1. Basycon Unternehmensberatung
    email: jochencschmidt[at]googlemail.com
Jochen Schmidt

Sivakumar Sekharan

Post-Doc
2/2007-9/2008

Projects:

  • Noncovalent packing effects in supramolecular systems
  • Nucleus independent chemical shift maps in condensed phases
  • Molecular Dynamics in supramolecular architectures

Present affiliation:

  1. Morokuma Research Group
    Department of Chemistry
    Emory University, Georgia, US
  2. Emory University
    email: shiva@euch4e.chem.emory.edu
Sivakumar Sekharan

Tatiana Murakhtina

PhD student
12/2004-1/2008

 

Projects:

  • Heterogeneous catalysis: adsorption/dissociation of molecules on metallic surfaces
  • Car-Parrinello molecular dynamics simulations of solvated polyelectrolytes
  • Calculation of magnetic resonance parameters in liquid and amorphous systems

Present affiliation:

  1. S.K.S. Unternehmensberatung
    email: tatiana.murakhtina[at]sks-ub.de
Tatiana Murakhtina

Bilin Zhuang

Summer student
6/2008-8/2008

Projects:

  • Hydrogen bonding networks in solvated ions

Present affiliation:

  1. Wellesley College
    email:
Bilin Zhuang

Douglas Banyai

summer student
15.5.2007-22.8.2007

 

Projects:

  • First-principles calculation of spectroscopic parameters for liquids

Present affiliation:

  1. Physics department,
    Michigan Tech University
    email: drbanyai[at]mtu.edu
Douglas Banyai

Varadharajan Srinivasan

visiting Ph.D. student
1.9.2005-31.3.2006

 

Projects:

  • Path integral simulations
  • Ferroelectric phase transitions in KDP

Present affiliation:

  1. University of Berkeley, Physics department,
    Computational NanoScience group
    email: vardha[at]berkeley.edu
varadharajan

Maxim Zakharov

Ph.D. student
1.8.2003-31.7.2005

 

Projects:

  • Tautomerization reactions of acetone in the presence of calix-hydroquinones and water

Present affiliation:

  1. Frankfurt University, Theoretical Chemistry
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Dafne Molin

visiting Ph.D. student
1.4.2003-30.9.2003

 

Projekt:

  • Solvation of electrolytes from Car-Parrinello MD simulations

 

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