Universität Paderborn

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 Resonating valence bond quantum Monte Carlo: Application to the ozone molecule (2015) Azadi S, Singh R, Kühne TD Journal article Efficient "On-the-Fly" calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water (2015) Partovi-Azar P, Kühne TD Journal article Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials (2015) Ghorbani E, Kiss J, Mirhosseini H, Roma G, Schmidt M, Windeln J, Kiihne TD, Felser C Journal article Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments (2015) Elgabarty H, Khaliullin RZ, Kühne TD Journal article Erratum: "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer (Phys. Chem. Chem. Phys. (2015) 17 (14355-14359)) (2015) Spura T, Elgabarty H, Kühne TD Journal article, Erratum Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations (2015) Kessler J, Elgabarty H, Spura T, Karhan K, Partovi-Azar P, Hassanali AA, Kühne TD Journal article Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: Ab initio Raman spectroscopy simulation (2015) Partovi-Azar P, Kühne TD, Kaghazchi P Journal article "On-the-fly" coupled cluster path-integral molecular dynamics: Impact of nuclear quantum effects on the protonated water dimer (2015) Spura T, Elgabarty H, Kühne TD Journal article Discrete variational Lie group formulation of geometrically exact beam dynamics (2015) Demoures F, Gay-Balmaz F, Leyendecker S, Ober-Blöbaum S, Ratiu TS, Weinard Y Journal article