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Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Application of the generalized-gradient approximation to rare-gas dimers
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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
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Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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Ab initio vibrational dynamics of molecular hydrogen on graphene: An effective interaction potential
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Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory
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A soft damping function for dispersion corrections with less overfitting
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Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
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Extension of the D3 dispersion coefficient model
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Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries
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SCAN based non-linear double hybrid density functional
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Assessing the Applicability of the Geometric Counterpoise Correction in B2PLYP/Double-? Calculations for Thermochemistry, Kinetics, and Noncovalent Interactions*
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Accurate van der Waals coefficients from density functional theory
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Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
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Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom
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Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods
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Adapting hybrid density functionals with machine learning
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Strain engineering of undoped and Na-doped 1D Cd8O8 nanowires
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LONG-RANGE VAN DER WAALS INTERACTION
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The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study
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Recent Advances in Novel Materials for Future Spintronics
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Theoretical Study on the Aggregation and Adsorption Behaviors of Anticancer Drug Molecules on Graphene/Graphene Oxide Surface
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Physics-Based Scoring of Protein–Ligand Interactions: Explicit Polarizability, Quantum Mechanics and Free Energies
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Assessment of the Performance of B2PLYP-D for Describing Intramolecular π-π and σ-π Interactions
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Solvatation et adsorptions à l’interface solide/eau : Développements et applications
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