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Thomas D. Kühne
Thomas D. Kühne
Founding Director of the Center for Advanced Systems Understanding (CASUS)
Verified email at cp2k.org - Homepage
Title
Cited by
Cited by
Year
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), 2020
17302020
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
4722007
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), 2007
4322007
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
3932013
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
3632016
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
3502011
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
2802019
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
2542009
A high-rate two-dimensional polyarylimide covalent organic framework anode for aqueous Zn-ion energy storage devices
M Yu, N Chandrasekhar, RKM Raghupathy, KH Ly, H Zhang, E Dmitrieva, ...
Journal of the American Chemical Society 142 (46), 19570-19578, 2020
2312020
Second generation Car–Parrinello molecular dynamics
TD Kühne
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 391-406, 2014
226*2014
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
TD Kühne, RZ Khaliullin
Nature communications 4 (1), 1450, 2013
2262013
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
2132011
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
2012009
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
1572011
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
1562010
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
1342010
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
1162009
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
812015
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
812012
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
782014
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