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Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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DFT/CCSD(T) Investigation of the Interaction of Molecular Hydrogen with Carbon Nanostructures
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Complete basis set limit ofAb initiobinding energies and geometrical parameters for various typical types of complexes
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Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
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Dissociation energy of the benzenewater van der Waals complex
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Selective adsorption of 1H2 and 2H2 on the (0001) graphite surface
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Potentials of physical adsorption
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Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
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Investigation of the interaction of some astrobiological molecules with the surface of a graphite (0001) substrate. Application to the CO, HCN, H2O and H2CO molecules
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Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
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Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations
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First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects
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On the Interaction of Dihydrogen with Aromatic Systems
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How Well Can Density Functional Methods Describe Hydrogen Bonds to π Acceptors?
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Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory
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Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
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van der Waals-Corrected Ab Initio Study of Water Ice–Graphite Interaction
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A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms
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van der Waals Interactions in Density Functional Theory Using Wannier Functions
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Structure and Stability of the Water−Graphite Complexes
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DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water−Graphite Interaction
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van der Waals Effects in Interfacial Water on the Cl- and H-Terminated Si(111) Surfaces
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Seamless and Accurate Modeling of Organic Molecular Materials
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Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
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Large-scale pattern growth of graphene films for stretchable transparent electrodes
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Detection of individual gas molecules adsorbed on graphene
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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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Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods
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On the physisorption of water on graphene: a CCSD(T) study
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First-principles study of the rotational transitions of H2 physisorbed over benzene
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Many-body effects of dispersion interaction
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Ab initio study of the effects of orientation and corrugation for H2 adsorbed on polycyclic aromatic hydrocarbons
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Van der Waals interactions at surfaces by density functional theory using Wannier functions
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Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
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Calculating dispersion interactions using maximally localized Wannier functions
inferredcites →https://doi.org/10.1063/1.455182openalex-snapshot
Benzene clustered with N2, CO2, and CO: Energy levels, vibrational structure, and nucleation
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Multiphoton ionization studies of clusters of immiscible liquids. I. C6H6–(H2O)n, n=1,2
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Many-body dispersion forces of polarizable clusters and liquids
inferredcites →https://doi.org/10.1063/1.465523openalex-snapshot
Pure rotational spectrum and structure of the benzene–CO van der Waals complex
inferredcites →https://doi.org/10.1063/1.467939openalex-snapshot
Intermolecular dynamics of benzene–rare gas complexes as derived from microwave spectra
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Ab initio studies of the complexes of benzene with carbon monoxide and formaldehyde
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Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory
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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
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The benzene–argon complex: A ground and excited state ab initio study
inferredcites →https://doi.org/10.1063/1.4776239openalex-snapshot
Adsorption capacity of H2O, NH3, CO, and NO2 on the pristine graphene
inferredcites →https://doi.org/10.1063/1.4789814openalex-snapshot
Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
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Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions
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Long-range correlation energy calculated from coupled atomic response functions
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The adsorption of carbon monoxide on graphite
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A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding
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Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study
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Maximally localized generalized Wannier functions for composite energy bands
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Ab initio transport properties of nanostructures from maximally localized Wannier functions
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Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
inferredcites →https://doi.org/10.1103/physrevb.76.125112openalex-snapshot
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
inferredcites →https://doi.org/10.1103/physrevb.81.081408openalex-snapshot
Graphene on metals: A van der Waals density functional study
inferredcites →https://doi.org/10.1103/physrevb.82.081101openalex-snapshot
Higher-accuracy van der Waals density functional
inferredcites →https://doi.org/10.1103/physrevb.84.033402openalex-snapshot
Adsorption and diffusion of water on graphene from first principles
inferredcites →https://doi.org/10.1103/physrevb.85.073101openalex-snapshot
van der Waals interactions in density functional theory using Wannier functions: Improved C6 and C3 coefficients by a different approach
inferredcites →https://doi.org/10.1103/physrevb.85.085425openalex-snapshot
Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
inferredcites →https://doi.org/10.1103/physrevb.85.165405openalex-snapshot
Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory
inferredcites →https://doi.org/10.1103/physrevb.86.195436openalex-snapshot
Adsorption of water on graphene: A van der Waals density functional study
inferredcites →https://doi.org/10.1103/physrevb.87.041108openalex-snapshot
Nonlocal van der Waals density functional made simple and efficient
inferredcites →https://doi.org/10.1103/physrevb.87.064110openalex-snapshot
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
inferredcites →https://doi.org/10.1103/physrevb.87.075401openalex-snapshot
Inclusion of screening effects in the van der Waals corrected DFT simulation of adsorption processes on metal surfaces
inferredcites →https://doi.org/10.1103/physrevlett.100.053002openalex-snapshot
Van der Waals Interactions in DFT Made Easy by Wannier Functions
inferredcites →https://doi.org/10.1103/physrevlett.103.096102openalex-snapshot
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
inferredcites →https://doi.org/10.1103/physrevlett.108.236402openalex-snapshot
Accurate and Efficient Method for Many-Body van der Waals Interactions
inferredcites →https://doi.org/10.1103/physrevlett.76.102openalex-snapshot
van der Waals Interactions in Density-Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.80.4153openalex-snapshot
van der Waals Energies in Density Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.80.890openalex-snapshot
Comment on “Generalized Gradient Approximation Made Simple”
inferredcites →https://doi.org/10.1103/physrevlett.92.246401openalex-snapshot
Van der Waals Density Functional for General Geometries
inferredcites →https://doi.org/10.1126/science.1102896openalex-snapshot
Electric Field Effect in Atomically Thin Carbon Films
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Graphene: Status and Prospects
inferredcites →https://doi.org/10.1126/science.1192907openalex-snapshot
Graphene Visualizes the First Water Adlayers on Mica at Ambient Conditions
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HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: II. ROTATIONAL SPECTRA OF C6H6 AND C6D6, AND INTERNUCLEAR DISTANCES IN THE BENZENE MOLECULE
inferredcites →https://doi.org/10.1557/mrs2010.581openalex-snapshot
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
inferredcites →https://doi.org/10.2478/v10172-012-0119-zopenalex-snapshot
Hydrogen storage on graphene sheet: physisorption, diffusion and chemisorbed pathways by first principles calculations
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Introduction to Maximally Localized Wannier Functions
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Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory
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Local random phase approximation with projected oscillator orbitals
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DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots
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Ab initio study of water anchored in graphene pristine and vacancy-type defects
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Van Der Waals-Corrected Density Functional Theory Simulation of Adsorption Processes on Noble-Metal Surfaces: Xe on Ag(111), Au(111), and Cu(111)
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Metallization and stiffness of the Li-intercalated MoS2 bilayer
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First principles investigation of hydrogen physical adsorption on graphynes' layers
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