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Thomas D. Kühne
Thomas D. Kühne
Founding Director of the Center for Advanced Systems Understanding (CASUS), HZDR & TU Dresden
Bestätigte E-Mail-Adresse bei cp2k.org - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
26502020
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
5082007
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
4562007
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
4192016
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
4032013
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
3762011
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
3492019
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
2852020
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
2632009
Second generation Car–Parrinello molecular dynamics
TD Kühne
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 391-406, 2014
255*2014
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
2402011
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
TD Kühne, RZ Khaliullin
Nature communications 4 (1), 1450, 2013
2322013
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
2142009
Ab initio quality neural-network potential for sodium
H Eshet, RZ Khaliullin, TD Kühne, J Behler, M Parrinello
Physical Review B—Condensed Matter and Materials Physics 81 (18), 184107, 2010
1702010
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
1652011
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
1502010
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
1172009
Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy
J Ibaceta-Jaña, R Muydinov, P Rosado, H Mirhosseini, M Chugh, ...
Physical Chemistry Chemical Physics 22 (10), 5604-5614, 2020
932020
Interfacial covalent bonds regulated electron‐deficient 2D black phosphorus for electrocatalytic oxygen reactions
X Wang, RKM Raghupathy, CJ Querebillo, Z Liao, D Li, K Lin, M Hantusch, ...
Advanced Materials 33 (20), 2008752, 2021
872021
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
872015
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