Thomas Spura

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

Steven Vandenbrande, Wei Fang, Michele Ceriotti, 2018, Comput. Phys. Commun..

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

Andreas Köster, Jadran Vrabec, Thomas Spura, 2016, J. Comput. Chem..

14. Spatial Dialog and Unmanned Aerial Vehicles

Wendell H. Chun, Randy Stiles, Thomas Spura, 2006 .

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

Thomas Spura, Scott Habershon, T. Kühne, 2015, Physical review. E.

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

Thomas Spura, Hossam Elgabarty, T. Kühne, 2015, Physical chemistry chemical physics : PCCP.

Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach

Thomas Spura, Thomas D. Kühne, Scott Habershon, 2015 .

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

Thomas Spura, Jan Kessler, Pouya Partovi-Azar, 2015, The journal of physical chemistry. B.

"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, 2015, Physical chemistry chemical physics : PCCP.