Prof. Dr. Thomas D. Kühne

Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory (2016) Partovi-Azar P, Berg M, Sanna S, Kühne TD Journal article Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations (2016) Koester A, Spura T, Rutkai G, Kessler J, Wiebeler H, Vrabec J, Kühne TD Journal article Vibrational Spectroscopy and Dynamics of Water (2016) Perakis F, De Marco L, Shalit A, Tang F, Kann ZR, Kühne TD, Torre R, et al. Journal article, Review article Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds (2016) Gabardi S, Caravati S, Los JH, Kühne TD, Bernasconi M Journal article Surface tension of ab initio liquid water at the water-air interface (2016) Nagata Y, Ohto T, Bonn M, Kühne TD Journal article Inverse simulated annealing: Improvements and application to amorphous InSb (2016) Los JH, Gabardi S, Bernasconi M, Kühne TD Journal article Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics (2016) John C, Spura T, Habershon S, Kühne TD Journal article Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations (2016) Ghorbani E, Kiss J, Mirhosseini H, Schmidt M, Windeln J, Kühne TD, Felser C Journal article Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems (2016) Partovi-Azar P, Kühne TD Journal article Hybrid functional calculations on the Na and K impurities in substitutional and interstitial positions in Cu2ZnSnSe4 (2015) Ghorbani E, Kiss J, Mirhosseini H, Kühne TD, Felser C Conference contribution