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Giant proton transmembrane transport through sulfophenylated graphene in a direct methanol fuel cell
Weizhe Zhang, Max Makurat, Xue Liu +21
An ideal proton exchange membrane should only permeate protons and be leak tight for fuels. Graphene is impermeable to water and poorly conducting to protons. Here, we chemically f…
The effects of halogen elements on the opening of an icosahedral B12 framework
Liang-Fa Gong, Wei Li, Edison Osorio +3
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar st…
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear v…
Spin polarization in SCC-DFTB
Patrick Melix, Augusto Faria Oliveira, Robert Rüger +1
We evaluate the performance of spin-polarized DFTB within the SCC-DFTB (also known as DFTB2) model. The method has been implemented in the ADF modeling suite. We briefly review how…
Tight-Binding Approximations to Time-Dependent Density Functional Theory - a fast approach for the calculation of electronically excited states
Robert Rüger, Erik van Lenthe, Thomas Heine +1
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment…
Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
Robert Rüger, Erik van Lenthe, You Lu +3
During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-size…