Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

Adsorption at Nanostructured Surfaces from First Principles

(2016) Axel Groß   Journal of Computational and Theoretical Nanoscience

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Geometric and electronic structure of Pd/4-aminothiophenol/Au(111) metal–molecule–metal contacts: a periodic DFT study

(2010) Jan Kučera et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

Concentration and Coverage Dependent Adlayer Structures: From Two-Dimensional Networks to Rotation in a Bearing

(2009) Christoph Meier et al.   Journal of Physical Chemistry C

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study

(2009) Daniela Künzel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The role of van der Waals interactions in surface-supported supramolecular networks

(2009) Manh-Thuong Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Hierarchically Self-Assembled Host–Guest Network at the Solid–Liquid Interface for Single-Molecule Manipulation

(2008) Christoph Meier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Adsorption of 4-Mercaptopyridine on Au(111): A Periodic DFT Study

(2008) Jan Kučera et al.   LANGMUIR

Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study

(2008) N. Atodiresei et al.   PHYSICAL REVIEW B