Thomas Spura

i-PI 2.0: A universal force engine for advanced molecular simulations

Venkat Kapil, Mariana Rossi, Ondřej Maršálek et al. · Computer Physics Communications · 2018 · 370 citations · Full text

Engineering, Physics, Natural Sciences +12

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

Hossam Elgabarty, Thomas Spura, Kristof Karhan et al. · The Journal of Physical Chemistry B · 2015 · 76 citations · Full text

Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to<i>ab initio</i>molecular dynamics

C. Jesintha John, Thomas Spura, Scott Habershon et al. · Physical review. E · 2016 · 44 citations · Full text

“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

Thomas Spura, Hossam Elgabarty, Thomas D. Kühne · Physical Chemistry Chemical Physics · 2015 · 37 citations · Full text

Assessing the accuracy of improved force‐matched water models derived from <i>Ab initio</i> molecular dynamics simulations

Andreas M. Köster, Thomas Spura, Gábor Rutkai et al. · Journal of Computational Chemistry · 2016 · 15 citations

Engineering, Computational Chemistry, Chemistry +17