Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110)

Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)

(2016) Adam Kubas et al.   Journal of Physical Chemistry Letters

Molecular structure and vibrations of NTCDA monolayers on Ag(111) from density-functional theory and infrared absorption spectroscopy

(2016) Ralf Tonner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

(2016) Reinhard J. Maurer et al.   PROGRESS IN SURFACE SCIENCE

Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters

(2015) Thomas M. Soini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Size-dependent properties of transition metal clusters: from molecules to crystals and surfaces – computational studies with the program ParaGauss

(2015) Thomas M. Soini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The DFT+Umol method and its application to the adsorption of CO on platinum model clusters

(2014) Thomas M. Soini et al.   JOURNAL OF CHEMICAL PHYSICS

Hybrid Density Functionals for Clusters of Late Transition Metals: Assessing Energetic and Structural Properties

(2014) Thomas M. Soini et al.   Journal of Chemical Theory and Computation

Comparison between cluster and slab model for Pt-group atom adsorption on gold and silver substrate

(2014) Sandeep Nigam et al.   SURFACE SCIENCE

Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study

(2013) Wolfgang B. Schneider et al.   CHEMPHYSCHEM

Adsorption height determination of nonequivalent C and O species of PTCDA on Ag(110) using x-ray standing waves

(2013) G. Mercurio et al.   PHYSICAL REVIEW B

Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

(2013) C. Bürker et al.   PHYSICAL REVIEW B

Substrate Mediated Short- and Long-Range Adsorption Patterns of CO on Ag(110)

(2013) Wai-Leung Yim et al.   PHYSICAL REVIEW LETTERS

Embedded cluster density functional and second-order Møller-Plesset perturbation theory study on the adsorption of N2 on the rutile (110) surface

(2012) Dorothee Stodt et al.   JOURNAL OF CHEMICAL PHYSICS

Photoswitching of Azobenzene-Functionalized Molecular Platforms on Au Surfaces

(2012) Ulrich Jung et al.   Journal of Physical Chemistry C

Computational Study of Pt/Co Core–Shell Nanoparticles: Segregation, Adsorbates and Catalyst Activity

(2012) M. Kettner et al.   Journal of Physical Chemistry C

Role of functional groups in surface bonding of planarπ-conjugated molecules

(2012) Oliver Bauer et al.   PHYSICAL REVIEW B

Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

(2012) M. Wießner et al.   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

The Pseudopotential Approximation in Electronic Structure Theory

(2011) Peter Schwerdtfeger   CHEMPHYSCHEM

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Orbital tomography: Deconvoluting photoemission spectra of organic molecules

(2011) P. Puschnig et al.   PHYSICAL REVIEW B

Binding configuration, electronic structure, and magnetic properties of metal phthalocyanines on a Au(111) surface studied withab initiocalculations

(2011) Y. Y. Zhang et al.   PHYSICAL REVIEW B

Ionic adsorbates on metal surfaces

(2010) P. S. Bagus et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Seeing both sides

(2010) Clara Santato et al.   Nature Chemistry

Charge-transfer-induced structural rearrangements at both sides of organic/metal interfaces

(2010) Tzu-Chun Tseng et al.   Nature Chemistry

Influence of intramolecular polar bonds on interface energetics in perfluoro-pentacene on Ag(111)

(2010) Steffen Duhm et al.   PHYSICAL REVIEW B

Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver

(2010) J. Ziroff et al.   PHYSICAL REVIEW LETTERS

Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces

(2009) Slawomir Braun et al.   ADVANCED MATERIALS

Ab Initio Calculation of the Dispersion Interaction between a Polyaromatic Molecule and a Noble Metal Substrate: PTCDA on Ag(110)

(2009) Afshin Abbasi et al.   Journal of Physical Chemistry C

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

PTCDA on Au(111), Ag(111) and Cu(111): Correlation of interface charge transfer to bonding distance

(2007) S. Duhm et al.   ORGANIC ELECTRONICS