Single-Molecule Break Junctions Based on a Perylene-Diimide Cyano-Functionalized (PDI8-CN2) Derivative

Charge Transport Through Single-Molecule Junctions: Experiments and Theory

Applicability of the wide-band limit in DFT-based molecular transport calculations

Hydrogen Storage in Nanostructured Light Metal Hydrides

Hydrogen vacancies facilitate hydrogen transport kinetics in sodium hydride nanocrystallites

Structural modulation and electronic structural features in the charge ordered state of La0.5Sr1.5MnO4

From dynamics to structure and function of model biomolecular systems

Phonon driven proton transfer in crystals with short strong hydrogen bonds

Intermolecular interactions in solid benzene

Novel structures and energy spectra of hydroxylated (SiO2)8-based clusters: Searching for the magic (SiO2)8O2H3? cluster

Towards a hydrogen-driven society? Calculations and neutron scattering on potential hydrogen storage materials

Understanding ordered silica: Linking topology and energetics

Atomistic simulation of Cu-Ta thin film deposition and other phenomena

Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies

Potential model for tetrathiafulvalene based on inelastic neutron scattering and Raman spectra

Tuning of the excited state properties of phenylenevinylene oligomers: A time-dependent density functional theory study

Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory

The vibrational spectrum of solid ferrocene by inelastic neutron scattering