Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

Comparison of some dispersion-corrected and traditional functionals as applied to peptides and conformations of cyclohexane derivatives

(2012) Mateusz Marianski et al.   JOURNAL OF CHEMICAL PHYSICS

A Reinvestigation of the Dimer of para-Benzoquinone and Pyrimidine with MP2, CCSD(T), and DFT Using Functionals Including Those Designed to Describe Dispersion

(2012) Mateusz Marianski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions

(2011) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

(2011) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao et al.   Journal of Chemical Theory and Computation

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

(2011) Joshua A. Plumley et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

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

Improved interaction energy benchmarks for dimers of biological relevance

(2010) Rafał Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of double-hybrid energy functionals for π-conjugated systems

(2009) J. C. Sancho-García et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Long-range corrected double-hybrid density functionals

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

Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density Functionals with Broad Applicability in Chemistry

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

Symmetry-Adapted Perturbation-Theory Interaction-Energy Decomposition for Hydrogen-Bonded and Stacking Structures

(2008) Hubert Cybulski et al.   Journal of Chemical Theory and Computation

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene

(2008) Hannah R. Leverentz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative

(2008) Kristýna Pluháčková 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

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

(2008) Carlos A. Jiménez-Hoyos 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