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Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Accurate description of van der Waals complexes by density functional theory including empirical corrections
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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�ber das Verh�ltnis der van der Waalsschen Kr�fte zu den hom�opolaren Bindungskr�ften
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Zur Theorie und Systematik der Molekularkr�fte
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The crystal structure analysis of deuterated benzene and deuterated nitromethane by pulsed-neutron powder diffraction: a comparison with single crystal neutron diffraction analysis
inferredcites →https://doi.org/10.1016/j.carbon.2005.07.036openalex-snapshot
Density functional study of graphite bulk and surface properties
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Microscopic determination of the interlayer binding energy in graphite
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Hard numbers on soft matter
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Density Functionals with Broad Applicability in Chemistry
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Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
inferredcites →https://doi.org/10.1021/jp050536copenalex-snapshot
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
inferredcites →https://doi.org/10.1021/jp106469xopenalex-snapshot
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
inferredcites →https://doi.org/10.1021/jz100615gopenalex-snapshot
First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals
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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
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The general theory of molecular forces
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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
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Towards extending the applicability of density functional theory to weakly bound systems
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Empirical correction to density functional theory for van der Waals interactions
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Enthalpies of Sublimation of Organic and Organometallic Compounds. 1910–2001
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Frequency Distribution, Zero-Point Energy, Specific Heat, and Neutron Scattering of the Benzene Crystal
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Energy of Cohesion, Compressibility, and the Potential Energy Functions of the Graphite System
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Critical examination of the supermolecule density functional theory calculations of intermolecular interactions
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Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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Theoretical elastic behavior for hexagonal boron nitride
inferredcites →https://doi.org/10.1063/1.472649openalex-snapshot
A density-functional study of the intermolecular interactions of benzene
inferredcites →https://doi.org/10.1073/pnas.0901093106openalex-snapshot
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
inferredcites →https://doi.org/10.1098/rspa.1958.0167openalex-snapshot
The crystal structure of benzene at — 3°C
inferredcites →https://doi.org/10.1098/rspa.1964.0092openalex-snapshot
A crystallographic study of solid benzene by neutron diffraction
inferredcites →https://doi.org/10.1098/rspa.1987.0132openalex-snapshot
The crystal structure of deuterated benzene
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van der Waals bonds in density-functional theory
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Inelastic neutron measurement of phonons in graphite-alkali intercalation compounds
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Graphite under pressure: Equation of state and first-order Raman modes
inferredcites →https://doi.org/10.1103/physrevb.40.993openalex-snapshot
X-ray diffraction data for graphite to 20 GPa
inferredcites →https://doi.org/10.1103/physrevb.5.4951openalex-snapshot
Lattice Dynamics of Pyrolytic Graphite
inferredcites →https://doi.org/10.1103/physrevb.69.155406openalex-snapshot
Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
inferredcites →https://doi.org/10.1103/physrevb.71.205214openalex-snapshot
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
inferredcites →https://doi.org/10.1103/physrevb.73.205101openalex-snapshot
Semiempirical van der Waals correction to the density functional description of solids and molecular structures
inferredcites →https://doi.org/10.1103/physrevb.79.201105openalex-snapshot
Linear-scaling self-consistent implementation of the van der Waals density functional
inferredcites →https://doi.org/10.1103/physrevlett.102.206411openalex-snapshot
Ab initioCalculation of van der Waals Bonded Molecular Crystals
inferredcites →https://doi.org/10.1103/physrevlett.103.196401openalex-snapshot
Nature and Strength of Interlayer Binding in Graphite
inferredcites →https://doi.org/10.1103/physrevlett.76.102openalex-snapshot
van der Waals Interactions in Density-Functional Theory
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Van der Waals Density Functional for General Geometries
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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
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Orbital-dependent density functionals: Theory and applications
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Pressure-frozen benzene I revisited
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