Prof. Dr. Thomas D. Kühne

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 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 Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach (2015) Spura T, John C, Habershon S, Kühne TD Journal article On fermionic shadow wave functions for strongly correlated multi-reference systems based on a single Slater determinant (2015) Calcavecchia F, Kühne TD Journal article Competing factors on the frequency separation between the OH stretching modes in water (2015) Zhang C, Guidoni L, Kühne TD Journal article