Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets

(2017) Heiner Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists

(2016) Eric Brémond et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

(2016) Patrick Trouillas et al.   CHEMICAL REVIEWS

Experimental Binding Energies in Supramolecular Complexes

(2016) Frank Biedermann et al.   CHEMICAL REVIEWS

Targeted Drug Delivery with Polymers and Magnetic Nanoparticles: Covalent and Noncovalent Approaches, Release Control, and Clinical Studies

(2016) Karel Ulbrich et al.   CHEMICAL REVIEWS

Quadratic integrand double-hybrid made spin-component-scaled

(2016) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling of graphene functionalization

(2016) Martin Pykal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

(2016) Brina Brauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The XYG3 type of doubly hybrid density functionals

(2016) Neil Qiang Su et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Reformulation of the D3(Becke–Johnson) Dispersion Correction without Resorting to Higher than C6 Dispersion Coefficients

(2015) Heiner Schröder et al.   Journal of Chemical Theory and Computation

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

(2015) Manoj K. Kesharwani et al.   Journal of Chemical Theory and Computation

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

(2015) Joaquín Calbo et al.   Journal of Chemical Theory and Computation

Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes

(2014) Clemence Corminboeuf   ACCOUNTS OF CHEMICAL RESEARCH

How important is self-consistency for the dDsC density dependent dispersion correction?

(2014) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model

(2014) Éric Brémond et al.   JOURNAL OF CHEMICAL PHYSICS

Non-parametrized functionals with empirical dispersion corrections: A happy match?

(2014) Diane Bousquet et al.   THEORETICAL CHEMISTRY ACCOUNTS

Double-hybrid density functionals

(2014) Lars Goerigk et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets

(2013) Diane Bousquet et al.   Journal of Chemical Theory and Computation

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

(2013) Juan Aragó et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

Adsorption of Small Organic Molecules on Graphene

(2013) Petr Lazar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

(2013) J. C. Sancho-García et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

(2012) Stephan Ehrlich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Extending the applicability of the PBE0-DH double-hybrid model to weak interactions

(2012) J.C. Sancho-García   CHEMICAL PHYSICS LETTERS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions

(2012) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

(2012) Joanna C. Flick et al.   Journal of Chemical Theory and Computation

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

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

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč 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

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

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Density functional theory with London dispersion corrections

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

(2010) Wuming Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Local response dispersion method. II. Generalized multicenter interactions

(2010) Takeshi Sato 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

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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Dispersion interactions in density-functional theory

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

Empirically corrected DFT and semi-empirical methods for non-bonding interactions

(2009) Michael E. Foster et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS