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

Dipole oscillator strength distributions with improved high-energy behavior: Dipole sum rules and dispersion coefficients for Ne, Ar, Kr, and Xe revisited

(2010) Ashok Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals density functional from multipole dispersion interactions

(2010) Neemias Alves de Lima   JOURNAL OF CHEMICAL PHYSICS

Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

(2010) Fuyuki Shimojo 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

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

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

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

The van der Waals coefficients between carbon nanostructures and small molecules: A time-dependent density functional theory study

(2009) C. Kamal 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

Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine−Methyl Thymine: Comparison with Lower-Cost Alternatives

(2009) M. Pitoňák 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

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

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

(2009) Michal Pitoňák 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

Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive

(2009) Michael S. Marshall et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Consistent van der Waals Radii for the Whole Main Group

(2009) Manjeera Mantina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

(2009) Yi Liu et al.   MATERIALS TRANSACTIONS

Cooperativity in noncovalent interactions of biologically relevant molecules

(2009) Jens Antony et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

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

Molecular Single-Bond Covalent Radii for Elements 1-118

(2008) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Delocalization errors in density functionals and implications for main-group thermochemistry

(2008) Erin R. Johnson 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

Noncovalent interactions in supramolecular complexes: A study on corannulene and the double concave buckycatcher

(2008) Bryan M. Wong   JOURNAL OF COMPUTATIONAL CHEMISTRY

A perspective on the link between the exchange(-correlation) hole and dispersion forces

(2008) Paul W. Ayers   JOURNAL OF MATHEMATICAL CHEMISTRY

Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model

(2008) Garold Murdachaew 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

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

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

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems

(2008) Alexandre Tkatchenko et al.   PHYSICAL REVIEW B