Computational Chemistry - Experiments in the Computer

Projects:

• See the list of projects

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

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

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

Projects:

• Aqueous solvation and calculation of EPR parameters under realistic conditions

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

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

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

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

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

Projects:

• Hydrogen bonding networks in solvated ions

Present affiliation:

1. Wellesley College
   email:

Projects:

• First-principles calculation of spectroscopic parameters for liquids

Present affiliation:

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

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

Projects:

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

Present affiliation:

1. Frankfurt University, Theoretical Chemistry

Projekt:

• Solvation of electrolytes from Car-Parrinello MD simulations