دنبال کردن
Thomas D. Kühne
Thomas D. Kühne
Founding Director of the Center for Advanced Systems Understanding (CASUS), HZDR & TU Dresden
ایمیل تأیید شده در cp2k.org - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
24002020
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
5012007
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
4522007
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
4132016
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
4022013
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
3722011
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
3362019
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
2742020
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
2622009
Second generation Car–Parrinello molecular dynamics‏
TD Kühne‏
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 391-406, 2014‏
245*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
2332011
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water‏
TD Kühne, RZ Khaliullin‏
Nature communications 4 (1), 1450, 2013‏
2312013
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
2112009
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
1682010
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
1632011
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
1462010
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
882020
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
842015
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
842012
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20