635 citations · 2.2k across the 14 of their papers we have counts for
14 papers
Direct assessment of the proton affinity of individual surface hydroxyls with non-contact atomic force microscopy
Margareta Wagner, Bernd Meyer, Martin Setvin +2
The state of protonation/deprotonation of surfaces has far-ranging implications in all areas of chemistry: from acid-base catalysis and the electro- and photocatalytic splittin…
Water Structures Reveal Local Hydrophobicity on the In2O3(111) Surface
Hao Chen, Matthias A. Blatnik, Christian L. Ritterhoff +9
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to u…
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe/Fe Redox Reaction
Sagarmoy Mandal, Ritama Kar, Bernd Meyer +1
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, su…
Resolution of intramolecular dipoles and push-back effect of individual molecules on a metal surface
Sergey Trishin, Tobias Müller, Daniela Rolf +5
Molecules consisting of a donor and an acceptor moiety can exhibit large intrinsic dipole moments. Upon deposition on a metal surface, the dipole may be effectively screened and th…
Integrating State of the Art Compute, Communication, and Autotuning Strategies to Multiply the Performance of the Application Programm CPMD for Ab Initio Molecular Dynamics Simulations
Tobias Klöffel, Gerald Mathias, Bernd Meyer
We present our recent code modernizations of the of the ab initio molecular dynamics program CPMD (www.cpmd.org) with a special focus on the ultra-soft pseudopotential (USPP) code…
Substrate-Modulated Reductive Graphene Functionalization
Ricarda A. Schäfer, Konstantin Weber, Frank Hauke +3
Covalently functionalizing mechanical exfoliated monolayer and bilayer graphenides with λ-iodanes led to the discovery that the monolayers supported on a SiO2 substrate are conside…