Thomas D. Kühne
Thomas D. Kühne
Chair of Theoretical Chemistry and Center for Sustainable Systems Design, University of Paderborn
Verified email at cp2k.org - Homepage
Title
Cited by
Cited by
Year
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
TD Kühne, M Krack, FR Mohamed, M Parrinello
Physical review letters 98 (6), 66401, 2007
3562007
Coexistence of tetrahedral-and octahedral-like sites in amorphous phase change materials
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Applied Physics Letters 91 (17), 171906, 2007
3262007
Proton transfer through the water gossamer
A Hassanali, F Giberti, J Cuny, TD Kühne, M Parrinello
Proceedings of the National Academy of Sciences 110 (34), 13723-13728, 2013
2682013
Nucleation mechanism for the direct graphite-to-diamond phase transition
RZ Khaliullin, H Eshet, TD Kühne, J Behler, M Parrinello
Nature materials 10 (9), 693-697, 2011
2382011
Static and dynamical properties of liquid water from first principles by a novel Car− Parrinello-like approach
TD Kühne, M Krack, M Parrinello
Journal of chemical theory and computation 5 (2), 235-241, 2009
2122009
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
TD Kühne, RZ Khaliullin
Nature communications 4 (1), 1-7, 2013
1902013
Vibrational spectroscopy and dynamics of water
F Perakis, L De Marco, A Shalit, F Tang, ZR Kann, TD Kühne, R Torre, ...
Chemical reviews 116 (13), 7590-7607, 2016
1882016
Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations
GA Ludueña, TD Kühne, D Sebastiani
Chemistry of Materials, 2011
1482011
First-principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Journal of Physics: Condensed Matter 21 (25), 255501, 2009
1452009
Second generation Car–Parrinello molecular dynamics
TD Kühne
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 391-406, 2014
144*2014
New insights into the structure of the vapor/water interface from large-scale first-principles simulations
TD Kühne, TA Pascal, E Kaxiras, Y Jung
The journal of physical chemistry letters 2 (2), 105-113, 2011
1362011
Ab initio quality neural-network potential for sodium
H Eshet, RZ Khaliullin, TD Kühne, J Behler, M Parrinello
Physical Review B 81 (18), 184107, 2010
1192010
Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface
RZ Khaliullin, H Eshet, TD Kühne, J Behler, M Parrinello
Physical Review B 81 (10), 100103, 2010
1032010
Unravelling the mechanism of pressure induced amorphization of phase change materials
S Caravati, M Bernasconi, TD Kühne, M Krack, M Parrinello
Physical review letters 102 (20), 205502, 2009
982009
i-PI 2.0: A universal force engine for advanced molecular simulations
V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ...
Computer Physics Communications 236, 214-223, 2019
772019
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 194103, 2020
702020
Microscopic origins of the anomalous melting behavior of sodium under high pressure
H Eshet, RZ Khaliullin, TD Kühne, J Behler, M Parrinello
Physical review letters 108 (11), 115701, 2012
652012
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
RZ Khaliullin, TD Kühne
Physical Chemistry Chemical Physics 15 (38), 15746-15766, 2013
602013
Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water
TD Kühne, RZ Khaliullin
Journal of the American Chemical Society 136 (9), 3395-3399, 2014
592014
Structure and dynamics of the instantaneous water/vapor interface revisited by path-integral and ab initio molecular dynamics simulations
J Kessler, H Elgabarty, T Spura, K Karhan, P Partovi-Azar, AA Hassanali, ...
The Journal of Physical Chemistry B 119 (31), 10079-10086, 2015
542015
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