Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces

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

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

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

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures

(2010) Kenji Toyoda et al.   JOURNAL OF CHEMICAL PHYSICS

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

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

RPBE-vdW Description of Benzene Adsorption on Au(111)

(2010) Jess Wellendorff et al.   TOPICS IN CATALYSIS

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles study of the pentacene/Cu(111) interface: Adsorption states and vacuum level shifts

(2009) Kenji Toyoda et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Variable Temperature Scanning Tunneling Microscopy of Pentacene Monolayer and Bilayer Phases on Ag(111)

(2009) D. B. Dougherty et al.   Journal of Physical Chemistry C

Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional

(2009) Georg K. H. Madsen et al.   Journal of Physical Chemistry Letters

2D−3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study

(2009) Lara Ferrighi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

(2009) K. Berland et al.   PHYSICAL REVIEW B

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

(2009) Kenji Toyoda et al.   SURFACE SCIENCE

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Specificity of Watson-Crick Base Pairing on a Solid Surface Studied at the Atomic Scale

(2008) Roberto Otero et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces

(2008) E. Abad et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Understanding the disorder of the DNA base cytosine on the Au(111) surface

(2008) Ross E. A. Kelly et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions

(2008) Li Rao et al.   Journal of Chemical Theory and Computation

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Adsorption-Induced Intramolecular Dipole: Correlating Molecular Conformation and Interface Electronic Structure

(2008) Norbert Koch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2007) S. Duhm et al.   ORGANIC ELECTRONICS