A benchmark for non-covalent interactions in solids

Atomic volumes and polarizabilities in density-functional theory

(2012) Felix O. Kannemann 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

An Assessment of the vdW-TS Method for Extended Systems

(2012) W. A. Al-Saidi et al.   Journal of Chemical Theory and Computation

Calculation of dispersion energies

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

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Challenges for Density Functional Theory

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

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Dependence of dispersion coefficients on atomic environment

(2011) Erin R. Johnson   JOURNAL OF CHEMICAL PHYSICS

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

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

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

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

(2011) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Accurate van der Waals coefficients from density functional theory

(2011) J. Tao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Van der Waals density functional calculations of binding in molecular crystals

(2010) Kristian Berland et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2010

(2010) William Acree et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

van der Waals Interactions in Molecular Assemblies from First-Principles Calculations

(2010) Yan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predicting Organic Crystal Lattice Energies with Chemical Accuracy

(2010) Gregory J. O. Beran et al.   Journal of Physical Chemistry Letters

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

(2009) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

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

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez 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

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal

(2008) Ashley L. Ringer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Quasiharmonic elastic constants corrected for deviatoric thermal stresses

(2008) Pierre Carrier et al.   PHYSICAL REVIEW B

Ab initioinvestigation of intermolecular interactions in solid benzene

(2008) O. Bludský et al.   PHYSICAL REVIEW B

Predicting Structure of Molecular Crystals from First Principles

(2008) Rafał Podeszwa et al.   PHYSICAL REVIEW LETTERS

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM