Density functional theory with London dispersion corrections

Pseudopotentials and modelpotentials

(2011) Xiaoyan Cao et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Crucial Role of Dispersion in the Cohesion of Nonbridged Binuclear Os → Cr and Os → W Adducts

(2010) Stefan Grimme et al.   INORGANIC CHEMISTRY

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation and assessment of a simple nonlocal van der Waals density functional

(2010) Oleg A. Vydrov 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

Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

(2010) Kazim E. Yousaf et al.   Journal of Chemical Theory and Computation

A System-Dependent Density-Based Dispersion Correction

(2010) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

(2010) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

(2010) Robert Huenerbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations

(2010) Marie Zgarbová et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

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

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction

(2009) Alisa Krishtal 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

Dispersion Corrected Atom-Centered Potentials for Phosphorus

(2009) Michele Cascella et al.   Journal of Chemical Theory and Computation

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

(2009) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

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

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory

(2009) J. Samuel Arey et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dispersion interactions in density-functional theory

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Noncovalent Metal−Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System

(2009) Tobias Schwabe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Yi Liu et al.   MATERIALS TRANSACTIONS

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal 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

Density Functionals with Broad Applicability in Chemistry

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

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

(2008) Gino A. DiLabio   CHEMICAL PHYSICS LETTERS

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

(2008) Y. Y. Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Prototype for Graphene Material Simulation:  Structures and Interaction Potentials of Coronene Dimers

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Describing weak interactions of biomolecules with dispersion-corrected density functional theory

(2008) I-Chun Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2

(2008) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS