Correcting for dispersion interaction and beyond in density functional theory through force matching

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang 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

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

Some comments on the DFT + D method

(2009) I.K. Snook et al.   CHEMICAL PHYSICS LETTERS

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

(2009) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Improving the Point-Charge Description of Hydrogen Bonds by Adaptive Force Matching

(2009) Omololu Akin-Ojo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sources of Error in DFT Computations of CC Bond Formation Thermochemistries: π→σ Transformations and Error Cancellation by DFT Methods

(2008) Susan N. Pieniazek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

(2008) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

(2008) Ota Bludský et al.   JOURNAL OF CHEMICAL PHYSICS

Water Simulation Model with Explicit Three-Molecule Interactions

(2008) R. Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Gold-Catalyzed Cycloisomerization of 1,5-Allenynes via Dual Activation of an Ene Reaction

(2008) Paul Ha-Yeon Cheong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition States of Strain-Promoted Metal-Free Click Chemistry:  1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes

(2008) Daniel H. Ess et al.   ORGANIC LETTERS

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

(2008) Sarah L. Price   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite

(2008) Michele Lazzeri et al.   PHYSICAL REVIEW B