Junior Research Group Theoretical Chemistry

Institute of Physical Chemistry
Jakob-Welder Weg 11
D-55128 Mainz

Office: Staudingerweg 7, Room 01-525 

Email: kuehne@uni-mainz.de

Professional and scientific career

2009
Postdoctoral fellow at the Harvard University (Cambridge, Ma) Department of Physics (Prof. E. Kaxiras)

2005-2008
Research Assistant at the Swiss Federal Institute of Technology (ETH Zürich) (Prof. M. Parrinello) 

Oct 2002- Mar 2005
Diploma Student in Computational Science and Engineering at the Swiss Federal Institute of Technology (ETH) Zürich

Group

• Jan Los     
• Francesco Calcavecchia     
• Dorothee Richters     
• Daniel Schärf     
• Christopher John     
• Thomas Spura     
• Kristof Karhan     
• Kai Röhrig

Selected publications

 [1] Efficient and Accurate Car-Parrinello-like Approach to Born- Oppenheimer Molecular Dynamics. T. D. Kühne, M. Krack, F. R. Mohamed and M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007)        

[2] Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials. S. Caravati, M. Bernasconi, T. D. Kühne, M. Krack and M. Parrinello. Appl. Phys. Lett. 91, 171906 (2007)    

[3] An efficient and accurate decomposition of the Fermi operator. M. Ceriotti, T. D. Kühne and M. Parrinello. J. Chem. Phys. 129, 024707 (2008)    

[4] Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car-Parrinello-like Approach. T. D. Kühne, M. Krack and M. Parrinello. J. Chem. Theory Comput. 5, 235 (2009)      

[5] Unravelling the Mechanism of Pressure Induced Amorphization of Phase Change Materials. S. Caravati, M. Bernasconi, T. D. Kühne, M. Krack and M. Parrinello. Phys. Rev. Lett. 102, 205502 (2009)    

[6] Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study. C. S. Cucinotta, G. Miceli, P. Raiteri, M. Krack, T. D. Kühne, M. Bernasconi and M. Parrinello. Phys. Rev. Lett. 103, 125901 (2009)   

[7] A Hybrid Approach to Fermi Operator Expansion. M. Ceriotti, T. D. Kühne and M. Parrinello. AIP Conf. Proc. 1148, 658 (2009)    

[8] New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations. T. D. Kühne, T. A. Pascal, E. Kaxiras and Y. Jung. J. Phys. Chem. Lett. 2, 105 (2011)        

[9] Mixed Grotthus and Vehicle Mechanism in Proton Conducting Polymers from Ab-Initio Molecular Dynamics Simulations. G. A. Luduena, T. D. Kühne and D. Sebastiani. Chem. Mater., 23, 1424 (2011)    

[10] Nucleation mechanism for direct graphite-to-diamond phase transition. R. Z. Khaliullin, H. Eshet, T. D. Kühne, J. Behler and M. Parrinello. Nature Mater., 10, 693 -697 (2011)