203 citations · 1.6k across the 43 of their papers we have counts for
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Spin Manipulation by Creation of Single-Molecule Radical Cations
Sujoy Karan, Na Li, Yajie Zhang +13
All-trans-retinoic acid (ReA), a closed-shell organic molecule comprising only C, H, and O atoms, is investigated on a Au(111) substrate using scanning tunneling microscopy and spe…
Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)
Moritz Müller, Katharina Diller, Reinhard J. Maurer +1
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-subst…
Many-body dispersion effects in the binding of adsorbates on metal surfaces
Reinhard J. Maurer, Victor G. Ruiz, Alexandre Tkatchenko
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In…