Related references
Note: Only part of the references are listed.Correcting density functionals for dispersion interactions using pseudopotentials
Ozan Karalti et al.
CHEMICAL PHYSICS LETTERS (2014)
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
Alberto Ambrosetti et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
Tobias Risthaus et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Modeling Noncovalent Radical-Molecule Interactions Using Conventional Density-Functional Theory: Beware Erroneous Charge Transfer
Erin R. Johnson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
Gino A. DiLabio et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions
Gino A. DiLabio et al.
THEORETICAL CHEMISTRY ACCOUNTS (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
A benchmark for non-covalent interactions in solids
A. Otero-de-la-Roza et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects
Alexandre Tkatchenko et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
Stephan N. Steinmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP
Edmanuel Torres et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2012)
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
Lars Goerigk et al.
CHEMPHYSCHEM (2011)
Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies
Iain D. Mackie et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
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
Michael S. Marshall et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals
Lori A. Burns et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Comprehensive Bench marking of a Density-Dependent Dispersion Correction
Stephan N. Steinmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
Noa Marom et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
Jan Rezac et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-Ligand Complexes
John C. Faver et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Ground Electronic State of Peptide Cation Radicals: A Delocalized Unpaired Electron?
Amy I. Gilson et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Nonempirical density-functional theory for van der Waals interactions
Axel D. Becke et al.
CANADIAN JOURNAL OF CHEMISTRY (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Accurate dispersion interactions from standard density-functional theory methods with small basis sets
Iain D. Mackie et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
Stephan N. Steinmann et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Theoretical Study of Dispersion Binding of Hydrocarbon Molecules to Hydrogen-Terminated Silicon(100)-2x1
Erin R. Johnson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Dispersion interactions in density-functional theory
Erin R. Johnson et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers
Gino A. DiLabio
CHEMICAL PHYSICS LETTERS (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections
Iain D. Mackie et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Development of exchange-correlation functionals with minimal many-electron self-interaction error
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
I-Chun Lin et al.
PHYSICAL REVIEW B (2007)
A well-tempered density functional theory of electrons in molecules
Ester Livshits et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
A post-Hartree-Fock model of intermolecular interactions
ER Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
OA von Lilienfeld et al.
PHYSICAL REVIEW B (2005)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
OA von Lilienfeld et al.
PHYSICAL REVIEW LETTERS (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Density functional theory based model calculations for accurate bond dissociation enthalpies. 3. A single approach for X-H, X-X, and X-Y (X, Y=C, N, O, S, halogen) bonds
ER Johnson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Simple one-electron quantum capping potentials for use in hybrid QM/MM studies of biological molecules
GA DiLabio et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Empirical correction to density functional theory for van der Waals interactions
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Towards extending the applicability of density functional theory to weakly bound systems
X Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A complete basis set model chemistry. VII. Use of the minimum population localization method
JA Montgomery et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Share Paper
