Blind test of density-functional-based methods on intermolecular interaction energies

Determination of Structure and Properties of Molecular Crystals from First Principles

(2014) Krzysztof Szalewicz   ACCOUNTS OF CHEMICAL RESEARCH

Is Electrostatics Sufficient to Describe Hydrogen-Bonding Interactions?

(2014) Johannes Hoja et al.   CHEMISTRY-A EUROPEAN JOURNAL

Erratum: “On asymptotic behavior of density functional theory” [J. Chem. Phys. 139, 024104 (2013)]

(2014) Wojciech Cencek et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)

(2013) Jong-Won Song et al.   CHEMICAL PHYSICS LETTERS

Asymptotic dispersion energies from distributed polarizabilities

(2013) Fazle Rob et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies

(2013) Rahul Kar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Distributed molecular polarisabilities and asymptotic intermolecular interaction energies†

(2013) Fazle Rob et al.   MOLECULAR PHYSICS

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

(2012) Rafał Podeszwa et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

(2012) Rafał Podeszwa et al.   Journal of Chemical Theory and Computation

A Density Functional with Spherical Atom Dispersion Terms

(2012) Amy Austin et al.   Journal of Chemical Theory and Computation

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

(2011) Julien Toulouse 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

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

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

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

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

(2010) Kanchana S. Thanthiriwatte 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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade

(2010) Łukasz Rajchel et al.   PHYSICAL REVIEW LETTERS

Erratum: “An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)” [J. Chem. Phys. 127, 154109 (2007)]

(2009) Jong-Won Song 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

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

(2009) Rafał Podeszwa et al.   Journal of Physical Chemistry Letters

Multicenter-type corrections to standard DFT exchange and correlation functionals

(2009) Ivano Tavernelli et al.   PHYSICAL REVIEW B

Dispersionless Density Functional Theory

(2009) Katarzyna Pernal et al.   PHYSICAL REVIEW LETTERS