High-pressure hydrogen sulfide by diffusion quantum Monte Carlo (2017) Azadi S, Kühne TD Journal article Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals (2017) Golze D, Benedikter N, Iannuzzi M, Wilhelm J, Hutter J Journal article Theoretical description of circular dichroism in photoelectron angular distributions of randomly oriented chiral molecules after multi-photon photoionization (2017) Goetz RE, Isaev TA, Nikoobakht B, Berger R, Koch CP Journal article Lowerature binding of NO adsorbed on MIL-100(Al) - A case study for the application of high resolution pulsed EPR methods and DFT calculations (2017) Mendt M, Barth B, Hartmann M, Poeppl A Journal article, Original article Controlling the conductance of molecular junctions using proton transfer reactions: A theoretical model study (2017) Hofmeister C, Coto PB, Thoss M Journal article Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study (2017) Sansotta S, Zahn D Journal article Interaction of free-base tetraphenylporphyrin with magnesium oxide: Influence of MgO morphology on metalation (2017) di Filippo G, Classen A, Pöschel R, Fauster T Journal article, Original article Anchoring of a Carboxyl-Functionlized Norbornadiene Derivative to an Atomically-Defined Cobalt Oxide Surface (2017) Schwarz M, Mohr S, Xu T, Döpper T, Weiß C, Civale K, Hirsch A, et al. Journal article Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding (2016) Ruger R, Niehaus T, Van Lenthe E, Heine T, Visscher L Journal 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