| 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 | 282 | 2019 |
| 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 | 81 | 2015 |
| Artificial neural networks as trial wave functions for quantum monte carlo J Kessler, F Calcavecchia, TD Kühne Advanced Theory and Simulations 4 (4), 2000269, 2021 | 34 | 2021 |
| Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations A Köster, T Spura, G Rutkai, J Kessler, H Wiebeler, J Vrabec, TD Kühne Journal of computational chemistry 37 (19), 1828-1838, 2016 | 18 | 2016 |
| i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations I Poltavsky, DE Manolopoulos, V Kapil, O Marsalek, TE Markland, ... ArXiv, 2018 | | 2018 |
Thomas D. KühneFounding Director of the Center for Advanced Systems Understanding (CASUS)Verified email at cp2k.org
