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van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

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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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Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

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Dispersion interactions in density‐functional theory

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A perspective on the link between the exchange(-correlation) hole and dispersion forces

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Can (semi)local density functional theory account for the London dispersion forces?

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Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

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Density Functionals for Noncovalent Interaction Energies of Biological Importance

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Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

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Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

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Defining the Domain of Density Functionals: Charge-Transfer Complexes

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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

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An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S

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Application of Dispersion-Corrected Density Functional Theory

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Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals

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Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients

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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

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Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

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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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A density functional study of van der Waals interactions

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The van der Waals potentials between all the rare gas atoms from He to Rn

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London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: The case of rare gas complexes

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Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions

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On the exchange-hole model of London dispersion forces

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A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations

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Exchange-hole dipole moment and the dispersion interaction revisited

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Systematic optimization of long-range corrected hybrid density functionals

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A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks

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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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Derivation of the dispersion energy as an explicit density- and exchange-hole functional

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Accurate interaction energies at density functional theory level by means of an efficient dispersion correction

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Long-range corrected double-hybrid density functionals

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Numerical solution of Poisson’s equation in polyatomic molecules

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Numerical solution of Schrödinger’s equation in polyatomic molecules

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Density-functional thermochemistry. III. The role of exact exchange

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Left-right correlation energy

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A density functional for sparse matter

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Chemical accuracy for the van der Waals density functional

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Electronic Structure of Solids

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Density-functional exchange-energy approximation with correct asymptotic behavior

inferredcites →https://doi.org/10.1103/physreva.39.3761openalex-snapshot

Exchange holes in inhomogeneous systems: A coordinate-space model

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Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients

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van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections

inferredcites →https://doi.org/10.1103/physreva.79.042510openalex-snapshot

Efficient computation of the dispersion interaction with density-functional theory

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Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Erratum: Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

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Accurate and simple analytic representation of the electron-gas correlation energy

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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Semiempirical van der Waals correction to the density functional description of solids and molecular structures

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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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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond

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Linear-scaling self-consistent implementation of the van der Waals density functional

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

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van der Waals Interactions in Density-Functional Theory

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Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional

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Generalized Gradient Approximation Made Simple

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Comment on “Generalized Gradient Approximation Made Simple”

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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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Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error

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Origin of the Immiscibility of Alkanes and Perfluoroalkanes

inferred← citeshttps://doi.org/10.1021/jp1119684openalex-snapshot

Structure of the Indole−Benzene Dimer Revisited

inferred← citeshttps://doi.org/10.1021/jp2019523openalex-snapshot

Interaction of 1,2,5-Chalcogenadiazole Derivatives with Thiophenolate: Hypercoordination with Formation of Interchalcogen Bond versus Reduction to Radical Anion

inferred← citeshttps://doi.org/10.1021/jp202867topenalex-snapshot

Bonding Nature and Vibrational Signatures of Oxirane:(Water)n=1–3. Assessment of the Performance of the Dispersion-Corrected DFT Methods Compared to the ab initio Results and Fourier Transform Infrared Experimental Data

inferred← citeshttps://doi.org/10.1021/jp203132kopenalex-snapshot

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

inferred← citeshttps://doi.org/10.1021/jp401400kopenalex-snapshot

DFT Studies of Pristine Hexagonal Ge1Sb2Te4(0001), Ge2Sb2Te5(0001), and Ge1Sb4Te7(0001) Surfaces

inferred← citeshttps://doi.org/10.1021/jp503829copenalex-snapshot

Effects of van der Waals Interactions in the Adsorption of Isooctane and Ethanol on Fe(100) Surfaces

inferred← citeshttps://doi.org/10.1021/jp504695mopenalex-snapshot

Density Functional Investigation of the Adsorption of Isooctane, Ethanol, and Acetic Acid on a Water-Covered Fe(100) Surface

inferred← citeshttps://doi.org/10.1038/s41524-022-00716-8openalex-snapshot

CrysXPP: An explainable property predictor for crystalline materials

inferred← citeshttps://doi.org/10.1039/c0nj00982bopenalex-snapshot

Efficient computer modeling of organic materials. The atom–atom, Coulomb–London–Pauli (AA-CLP) model for intermolecular electrostatic-polarization, dispersion and repulsion energies

inferred← citeshttps://doi.org/10.1039/c2cp41749aopenalex-snapshot

Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H −δ ⋯H +δ dihydrogen bonds

inferred← citeshttps://doi.org/10.1039/c3cp55361bopenalex-snapshot

Modelling excited states of weakly bound complexes with density functional theory

inferred← citeshttps://doi.org/10.1039/c3ra41946kopenalex-snapshot

Adsorption of H2S molecules by cucurbit[7]uril: an ab initio vdW-DF study

inferred← citeshttps://doi.org/10.1039/c4ra00886copenalex-snapshot

Charge transport modeling in bisphenazine derivative dimers as discotic liquid crystals: a TDDFT study

inferred← citeshttps://doi.org/10.1039/c5sc03234bopenalex-snapshot

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

inferred← citeshttps://doi.org/10.1039/c6cp02553fopenalex-snapshot

The i-TTM model for ab initio-based ion–water interaction potentials. II. Alkali metal ion–water potential energy functions

inferred← citeshttps://doi.org/10.1039/c8cp02485eopenalex-snapshot

Real space bond orders are energetic descriptors

inferred← citeshttps://doi.org/10.1039/c9cs00060gopenalex-snapshot

Theory and practice of modeling van der Waals interactions in electronic-structure calculations

inferred← citeshttps://doi.org/10.1039/d0cp01213kopenalex-snapshot

What is “many-body” dispersion and should I worry about it?

inferred← citeshttps://doi.org/10.1039/d0cp02827dopenalex-snapshot

Theoretical investigation of amino-acid adsorption on hydroxylated quartz surfaces: dispersion can determine enantioselectivity

inferred← citeshttps://doi.org/10.1039/d1cp04935fopenalex-snapshot

Assessment of DFT approaches in noble gas clathrate-like clusters: stability and thermodynamics

inferred← citeshttps://doi.org/10.1039/d2sc00780kopenalex-snapshot

An electric field-based approach for quantifying effective volumes and radii of chemically affected space

inferred← citeshttps://doi.org/10.1039/d2sc05997eopenalex-snapshot

XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

inferred← citeshttps://doi.org/10.1039/d3cp00603dopenalex-snapshot

Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures

inferred← citeshttps://doi.org/10.1039/d3ra04387hopenalex-snapshot

Exploring HCl–HCl interactions: QZVPP calculations, improved Lennard-Jones potential, and second virial coefficient analysis for thermodynamics and industrial applications

inferred← citeshttps://doi.org/10.1039/d4nj03139copenalex-snapshot

A density functional theory study of the water–gas shift reaction catalyzed by a Cr(CO) 6 complex

inferred← citeshttps://doi.org/10.1039/d5ra02406dopenalex-snapshot

Interaction of Br with Cu(100) surface: adsorption and thermodynamics stability study

inferred← citeshttps://doi.org/10.1039/d6cp00403bopenalex-snapshot

Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion

inferred← citeshttps://doi.org/10.1039/d6cp01304jopenalex-snapshot

The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies

inferred← citeshttps://doi.org/10.1039/d6nj00955gopenalex-snapshot

Double hybrid DFT investigation and local mode analysis of the vibrational properties of the H 2 S dimer and trimer

inferred← citeshttps://doi.org/10.1063/1.3503040openalex-snapshot

Local response dispersion method. II. Generalized multicenter interactions

inferred← citeshttps://doi.org/10.1063/1.3521275openalex-snapshot

Nonlocal van der Waals density functional: The simpler the better

inferred← citeshttps://doi.org/10.1063/1.3545971openalex-snapshot

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

inferred← citeshttps://doi.org/10.1063/1.3545985openalex-snapshot

A generalized-gradient approximation exchange hole model for dispersion coefficients

inferred← citeshttps://doi.org/10.1063/1.3670015openalex-snapshot

Dependence of dispersion coefficients on atomic environment

inferred← citeshttps://doi.org/10.1063/1.3675494openalex-snapshot

Water monomer interaction with gold nanoclusters from van der Waals density functional theory

inferred← citeshttps://doi.org/10.1063/1.3676064openalex-snapshot

Atomic volumes and polarizabilities in density-functional theory

inferred← citeshttps://doi.org/10.1063/1.4705760openalex-snapshot

Van der Waals interactions in solids using the exchange-hole dipole moment model

inferred← citeshttps://doi.org/10.1063/1.4730302openalex-snapshot

Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar van der Waals complexes?

inferred← citeshttps://doi.org/10.1063/1.4731342openalex-snapshot

Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

inferred← citeshttps://doi.org/10.1063/1.4738961openalex-snapshot

A benchmark for non-covalent interactions in solids

inferred← citeshttps://doi.org/10.1063/1.4752196openalex-snapshot

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

inferred← citeshttps://doi.org/10.1063/1.4754130openalex-snapshot

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

inferred← citeshttps://doi.org/10.1063/1.4789421openalex-snapshot

Many-body dispersion interactions from the exchange-hole dipole moment model

inferred← citeshttps://doi.org/10.1063/1.4789814openalex-snapshot

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

inferred← citeshttps://doi.org/10.1063/1.4807330openalex-snapshot

Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals

inferred← citeshttps://doi.org/10.1063/1.4818258openalex-snapshot

Effect of tip shape on atomic-friction at graphite step edges

inferred← citeshttps://doi.org/10.1063/1.4832325openalex-snapshot

Efficient basis sets for non-covalent interactions in XDM-corrected density-functional theory

inferred← citeshttps://doi.org/10.1063/1.4862896openalex-snapshot

Metallophilic interactions from dispersion-corrected density-functional theory

inferred← citeshttps://doi.org/10.1063/1.4869598openalex-snapshot

Perspective: Fifty years of density-functional theory in chemical physics

inferred← citeshttps://doi.org/10.1063/1.4871398openalex-snapshot

Ab initio studies of 1,3,5,7-tetranitro-1,3,5,7-tetrazocine/1,3-dimethyl-2-imidazolidinone cocrystal under high pressure using dispersion corrected density functional theory

inferred← citeshttps://doi.org/10.1063/1.4873133openalex-snapshot

Evaluating interaction energies of weakly bonded systems using the Buckingham-Hirshfeld method

inferred← citeshttps://doi.org/10.1063/1.4885339openalex-snapshot

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

inferred← citeshttps://doi.org/10.1063/1.4929581openalex-snapshot

Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment

inferred← citeshttps://doi.org/10.1063/1.4948636openalex-snapshot

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

inferred← citeshttps://doi.org/10.1063/1.4965818openalex-snapshot

A soft damping function for dispersion corrections with less overfitting

inferred← citeshttps://doi.org/10.1063/1.4993213openalex-snapshot

Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces

inferred← citeshttps://doi.org/10.1063/1.5009502openalex-snapshot

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

inferred← citeshttps://doi.org/10.1063/5.0043793openalex-snapshot

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

inferred← citeshttps://doi.org/10.1063/5.0050993openalex-snapshot

Requirements for an accurate dispersion-corrected density functional

inferred← citeshttps://doi.org/10.1063/5.0090232openalex-snapshot

Finding critical points and reconstruction of electron densities on grids

inferred← citeshttps://doi.org/10.1063/5.0091198openalex-snapshot

Density-functional theory vs density-functional fits

inferred← citeshttps://doi.org/10.1063/5.0142465openalex-snapshot

Many-body dispersion in model systems and the sensitivity of self-consistent screening

inferred← citeshttps://doi.org/10.1080/00268976.2010.519729openalex-snapshot

Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

inferred← citeshttps://doi.org/10.1080/00268976.2012.695811openalex-snapshot

Assessment of dispersion corrections in DFT calculations on large biological systems

inferred← citeshttps://doi.org/10.1080/00268976.2025.2540491openalex-snapshot

Incorrect asymptotics of dispersion energy in dispersion-augmented density functional approximations

inferred← citeshttps://doi.org/10.1088/0953-8984/24/42/424219openalex-snapshot

Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density functional formulation and nature of steady-state forces

inferred← citeshttps://doi.org/10.1088/0953-8984/26/21/213202openalex-snapshot

Many-body van der Waals interactions in molecules and condensed matter

inferred← citeshttps://doi.org/10.1088/1367-2630/15/5/053046openalex-snapshot

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

inferred← citeshttps://doi.org/10.1088/1478-3975/8/4/046007openalex-snapshot

Mutagenicity associated with O6-methylguanine-DNA damage and mechanism of nucleotide flipping by AGT during repair

inferred← citeshttps://doi.org/10.1098/rsta.2016.0145openalex-snapshot

Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional

inferred← citeshttps://doi.org/10.1103/physreva.83.024501openalex-snapshot

Importance of anisotropy in the evaluation of dispersion interactions

inferred← citeshttps://doi.org/10.1103/physrevb.104.l180202openalex-snapshot

Atomic arrangements of quasicrystal bilayer graphene: Interlayer distance expansion

inferred← citeshttps://doi.org/10.1103/physrevb.83.033304openalex-snapshot

Water adsorption on hydrogen-passivated silicon nanowires from density functional theory with dispersion correction

inferred← citeshttps://doi.org/10.1103/physrevb.85.235149openalex-snapshot

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

inferred← citeshttps://doi.org/10.1103/physrevb.93.035118openalex-snapshot

Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces

inferred← citeshttps://doi.org/10.1103/physrevlett.108.236402openalex-snapshot

Accurate and Efficient Method for Many-Body van der Waals Interactions

inferred← citeshttps://doi.org/10.1107/s2052252523008941openalex-snapshot

A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter

inferred← citeshttps://doi.org/10.1139/cjc-2016-0215openalex-snapshot

van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model

inferred← citeshttps://doi.org/10.1139/v10-073openalex-snapshot

Nonempirical density-functional theory for van der Waals interactions

inferred← citeshttps://doi.org/10.1515/ntrev-2021-0051openalex-snapshot

Nanosystem’s density functional theory study of the chlorine adsorption on the Fe(100) surface

inferred← citeshttps://doi.org/10.21203/rs.3.rs-2751724/v1openalex-snapshot

Interaction of Bromine with Cu(100) surface: adsorption and thermodynamics stability study

inferred← citeshttps://doi.org/10.28991/hef-2022-03-02-07openalex-snapshot

Molecular Adsorption of H2O on TiO2 and TiO2:Y Surfaces

inferred← citeshttps://doi.org/10.3390/molecules23123131openalex-snapshot

A QM/MM Derived Polarizable Water Model for Molecular Simulation

inferred← citeshttps://doi.org/10.3390/pharmaceutics15010196openalex-snapshot

Eutectic Mixture Formation and Relaxation Dynamics of Coamorphous Mixtures of Two Benzodiazepine Drugs

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