| 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 | 1427 | 2020 |
| 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 | 457 | 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), 2007 | 417 | 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 | 384 | 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 | 341 | 2016 |
| 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 | 334 | 2011 |
| 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 | 253 | 2019 |
| 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 | 245 | 2009 |
| Second generation Car–Parrinello molecular dynamics TD Kühne Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 391-406, 2014 | 234* | 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 | 222 | 2013 |
| 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 | 201 | 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 | 195 | 2009 |
| 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 | 193 | 2020 |
| 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 | 152 | 2010 |
| 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 | 148 | 2011 |
| 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 | 131 | 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 | 112 | 2009 |
| 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 | 80 | 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 | 75 | 2013 |
| 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 | 74 | 2015 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
