Thomas D. Kühne

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	All	Since 2016
Citations	4248	2704
h-index	32	27
i10-index	65	55

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20072008200920102011201220132014201520162017201820192020202111 27 68 84 140 189 284 306 374 386 418 510 538 818 26

Co-authors

michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
Rustam Z. KhaliullinMcGill UniversityVerified email at khaliullin.com
Matthias KrackMultiscale Materials Modelling Group, Paul Scherrer Institut (PSI)Verified email at psi.ch
marco bernasconiUniversity of Milano-BicoccaVerified email at unimib.it
Hossein MirhosseiniPaderborn UniversityVerified email at mail.uni-paderborn.de
Jörg BehlerGeorg-August-Universität GöttingenVerified email at uni-goettingen.de
Thomas SpuraVerified email at upb.de
Hossam ElgabartyUniversity of PaderbornVerified email at uni-paderborn.de
Sam AzadiImperial College LondonVerified email at imperial.ac.uk
P. Partovi-AzarTheoretical Chemistry, MLU Halle-WittenbergVerified email at chemie.uni-halle.de
Claudia FelserMax Planck Institute Chemical Physics of SolidsVerified email at cpfs.mpg.de
Yuki NagataMax-Planck Institute for Polymer ResearchVerified email at mpip-mainz.mpg.de
Mischa BonnDirector, Dept. Molecular Spectroscopy, Max Planck Institute for Polymers, Mainz, GermanyVerified email at mpip-mainz.mpg.de
Efthimios KaxirasProfessor of Pysics and Applied Physics, Harvard UniversityVerified email at physics.harvard.edu
Ali HassanaliResearcher ICTPVerified email at ictp.it
Fujie TangPostdoctoral Fellow, Temple UniversityVerified email at temple.edu
Tod A PascalUniversity of California, San DiegoVerified email at ucsd.edu
Sudhir Kumar SahooUniversity of PaderbornVerified email at campus.uni-paderborn.de
Chao ZhangÅngström Laboratory, Uppsala UniversityVerified email at kemi.uu.se
Jan KesslerUniversität PaderbornVerified email at mail.uni-paderborn.de

Thomas D. Kühne

Chair of Theoretical Chemistry and Center for Sustainable Systems Design, University of Paderborn

Verified email at cp2k.org - Homepage

Theoretical Chemistry Computational Physics Condensed Matter Theory Materials Theory Quantum Biology


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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	356	2007
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	326	2007
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	268	2013
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	238	2011
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	212	2009
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	190	2013
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	188	2016
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	148	2011
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	145	2009
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	136	2011
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	119	2010
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	103	2010
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	98	2009
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	77	2019
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	70	2020
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	65	2012
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	60	2013
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	59	2014
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	54	2015

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