A DFT-D study of structural and energetic properties of TiO2modifications

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Performance of dispersion-corrected density functional theory for the interactions in ionic liquids

(2012) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Catalysis Based on Nanocrystals with Well-Defined Facets

(2011) Kebin Zhou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical study of weak chemical interactions in solid formamide

(2011) Werner Reckien et al.   CHEMICAL PHYSICS LETTERS

2D vs. 3D titanium dioxide: Role of dispersion interactions

(2011) Daniel Forrer et al.   CHEMICAL PHYSICS LETTERS

Nanoscale Effects on Thermodynamics and Phase Equilibria in Oxide Systems

(2011) Alexandra Navrotsky   CHEMPHYSCHEM

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

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

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

(2011) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Palladium and Platinum Complexes of a Benzannulated N-Heterocyclic Plumbylene with an Unusual Bonding Mode

(2011) Dennis Heitmann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Adsorption of Proline and Glycine on the TiO2(110) Surface: A Density Functional Theory Study

(2010) Ralf Tonner   CHEMPHYSCHEM

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

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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Relevance of Dispersion Interactions for the Stability of Oxide Phases

(2010) José C. Conesa   Journal of Physical Chemistry C

Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative

(2010) Jonas Moellmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Influence of Charge Transport and Recombination on the Performance of Dye-Sensitized Solar Cells

(2009) Mingkui Wang et al.   CHEMPHYSCHEM

An efficient algorithm for the density-functional theory treatment of dispersion interactions

(2009) Jürgen Gräfenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory

(2009) Yi Liu et al.   MATERIALS TRANSACTIONS