Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

Many-body dispersion interactions from the exchange-hole dipole moment model

(2013) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic volumes and polarizabilities in density-functional theory

(2012) Felix O. Kannemann et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

(2012) Alya A. Arabi et al.   JOURNAL OF CHEMICAL PHYSICS

A benchmark for non-covalent interactions in solids

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals interactions in solids using the exchange-hole dipole moment model

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Functional Errors in Alkanes: A Real-Space Perspective

(2012) Erin R. Johnson et al.   Journal of Chemical Theory and Computation

Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model

(2012) Erin R. Johnson et al.   Journal of Chemical Theory and Computation

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP

(2012) Edmanuel Torres et al.   Journal of Physical Chemistry Letters

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Revealing non-covalent interactions in solids: NCI plots revisited

(2012) Alberto Otero-de-la-Roza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Dependence of dispersion coefficients on atomic environment

(2011) Erin R. Johnson   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall 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

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

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

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

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

Nonempirical density-functional theory for van der Waals interactions

(2010) Axel D. Becke et al.   CANADIAN JOURNAL OF CHEMISTRY

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

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

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

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

Nonlocal van der Waals density functional: The simpler the better

(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

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

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

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Global Hybrid Functionals: A Look at the Engine under the Hood

(2010) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Intermolecular Interaction in Water Hexamer

(2010) Yiming Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation

(2010) Jong-Won Song et al.   ORGANIC LETTERS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Overcoming systematic DFT errors for hydrocarbon reaction energies

(2010) Stephan N. Steinmann et al.   THEORETICAL CHEMISTRY ACCOUNTS

Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

(2010) Adrienn Ruzsinszky et al.   Computational and Theoretical Chemistry

Tests of an exact-exchange-based density-functional theory on transition-metal complexes

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

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

(2009) Felix O. Kannemann 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

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dispersion interactions in density-functional theory

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

(2008) Erin R. Johnson 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

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

(2008) Paul W. Ayers   JOURNAL OF MATHEMATICAL CHEMISTRY

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

Range Separation and Local Hybridization in Density Functional Theory†

(2008) Thomas M. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes:  Conventional versus Long-Range Hybrids

(2007) Denis Jacquemin et al.   Journal of Chemical Theory and Computation