Showing 1–13 of 13 results
/ Date/ Name
Sep 22, 2014A density functional theory based direct comparison of coherent tunnelling and electron hopping in redox-active single molecule junctionsNov 29, 2012Charge localisation on a redox-active single molecule junction and its influence on coherent electron transportDec 19, 2013Density functional theory based calculations of the transfer integral in a redox-active single molecule junctionNov 5, 2015High-Conductive Organometallic Molecular Wires with Delocalized Electron Systems Strongly Coupled to Metal ElectrodesSep 1, 2017Charge Transport and Conductance Switching of Redox-active Azulene DerivativesJun 24, 2019Scaled and Dynamic Optimizations of Nudged Elastic BandsOct 23, 2023GPAW: An open Python package for electronic-structure calculationsMay 26, 2023How to verify the precision of density-functional-theory implementations via reproducible and universal workflowsJun 8, 2023The fundamental drivers of electrochemical barriersJul 19, 2023A Theoretical Investigation of the Grand- and the Canonical Potential Energy Surface: The Interplay between Electronic and Geometric Response at Electrified InterfacesMar 23, 2019A challenge to the Delta G~0 interpretation of hydrogen evolutionAug 8, 2017Quantum interference in coherent tunnelling through branched molecular junctions containing ferrocene centersSep 5, 2016Field-induced Conductance Switching by Charge-state Alternation in Organometallic Single-Molecule Junctions