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Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

https://doi.org/10.1021/ct900365q
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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General atomic and molecular electronic structure system
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Van der Waals density functional theory with applications
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Improved lower bound on the indirect Coulomb energy
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Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation
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Van der Waals interactions from the exchange hole dipole moment: Application to bio-organic benchmark systems
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A new intermolecular potential energy surface for carbon dioxide from ab initio calculations
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First-principles computation of material properties: the ABINIT software project
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Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
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Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction
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Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
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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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Variational optimization of effective atom centered potentials for molecular properties
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Fluctuation-dissipation theorem density-functional theory
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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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A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
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Generalized gradient approximation to the angle- and system-averaged exchange hole
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inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
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inferredcites →https://doi.org/10.1103/physreva.72.012510openalex-snapshot
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
inferredcites →https://doi.org/10.1103/physrevb.31.1770openalex-snapshot
Simplified method for calculating the energy of weakly interacting fragments
inferredcites →https://doi.org/10.1103/physrevb.33.8800openalex-snapshot
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
inferredcites →https://doi.org/10.1103/physrevb.37.4634openalex-snapshot
Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order
inferredcites →https://doi.org/10.1103/physrevb.42.4940openalex-snapshot
Wave-vector dependence of the exchange contribution to the electron-gas response functions: An analytic derivation
inferredcites →https://doi.org/10.1103/physrevb.44.1446openalex-snapshot
Erratum: Wave-vector dependence of the exchange contribution to the electron-gas response functions: An analytic derivation
inferredcites →https://doi.org/10.1103/physrevb.54.16533openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.65.235109openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.66.245103openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.71.195119openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.75.205131openalex-snapshot
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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.77.045136openalex-snapshot
Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
inferredcites →https://doi.org/10.1103/physrevb.79.081407openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevb.79.201105openalex-snapshot
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inferredcites →https://doi.org/10.1103/physrevlett.102.073005openalex-snapshot
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
inferredcites →https://doi.org/10.1103/physrevlett.102.096404openalex-snapshot
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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.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevlett.80.890openalex-snapshot
Comment on “Generalized Gradient Approximation Made Simple”
inferredcites →https://doi.org/10.1103/physrevlett.88.166401openalex-snapshot
Total Energy Method from Many-Body Formulation
inferredcites →https://doi.org/10.1103/physrevlett.90.189701openalex-snapshot
Comment on “Total Energy Method from Many-Body Formulation”
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Aryasetiawan, Miyake, and Terakura Reply:
inferredcites →https://doi.org/10.1103/physrevlett.92.246401openalex-snapshot
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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First-Principles Description of Correlation Effects in Layered Materials
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STACKING INTERACTION IN PYRAZINE DIMER

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Interpenetrated Zirconium–Organic Frameworks: Small Cavities versus Functionalization for CO2 Capture
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Adsorption of Noble-Gas Atoms on the TiO2(110) Surface: An Ab Initio-Assisted Study with van der Waals-Corrected DFT
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b08163openalex-snapshot
A Combined Energy-Force Fitting Procedure to Develop DFT-Based Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b12064openalex-snapshot
A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b11271openalex-snapshot
Lowest-Energy Crystalline Polymorphs of P3HT
inferred← citeshttps://doi.org/10.1021/acs.jpclett.0c01553openalex-snapshot
Polymer Structure Prediction from First Principles
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b00901openalex-snapshot
Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b02174openalex-snapshot
Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6b02527openalex-snapshot
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
inferred← citeshttps://doi.org/10.1021/acsami.0c09555openalex-snapshot
Computable Bulk and Interfacial Electronic Structure Features as Proxies for Dielectric Breakdown of Polymers
inferred← citeshttps://doi.org/10.1021/acsami.1c12854openalex-snapshot
Tuning Surface States of Metal/Polymer Contacts Toward Highly Insulating Polymer-Based Dielectrics
inferred← citeshttps://doi.org/10.1021/acsnano.5b01281openalex-snapshot
Large-Area Epitaxial Monolayer MoS2
inferred← citeshttps://doi.org/10.1021/acsomega.2c07030openalex-snapshot
Elucidating the Structural, Electronic, Elastic, and Optical Properties of Bulk and Monolayer MoS 2 Transition-Metal Dichalcogenides: A DFT Approach
inferred← citeshttps://doi.org/10.1021/ct100389dopenalex-snapshot
Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals
inferred← citeshttps://doi.org/10.1021/ct200329eopenalex-snapshot
Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
inferred← citeshttps://doi.org/10.1021/ct200602xopenalex-snapshot
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct200644wopenalex-snapshot
Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct300081yopenalex-snapshot
Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals
inferred← citeshttps://doi.org/10.1021/ct300258zopenalex-snapshot
van der Waals Interaction Energies of Small Fragments of P, As, Sb, S, Se, and Te: Comparison of Complete Basis Set Limit CCSD(T) and DFT with Approximate Dispersion
inferred← citeshttps://doi.org/10.1021/ct300778eopenalex-snapshot
A Density Functional with Spherical Atom Dispersion Terms
inferred← citeshttps://doi.org/10.1021/ct4000235openalex-snapshot
The Performance of Density Functionals for Sulfate–Water Clusters
inferred← citeshttps://doi.org/10.1021/ct400712kopenalex-snapshot
Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations
inferred← citeshttps://doi.org/10.1021/ct500026vopenalex-snapshot
How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
inferred← citeshttps://doi.org/10.1021/ct5005615openalex-snapshot
Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts
inferred← citeshttps://doi.org/10.1021/ct500707wopenalex-snapshot
Range-Separated meta-GGA Functional Designed for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct5008263openalex-snapshot
Accurate, Precise, and Efficient Theoretical Methods To Calculate Anion−π Interaction Energies in Model Structures
inferred← citeshttps://doi.org/10.1021/ct501050sopenalex-snapshot
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
inferred← citeshttps://doi.org/10.1021/ct900699ropenalex-snapshot
van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
inferred← citeshttps://doi.org/10.1021/jp110374bopenalex-snapshot
Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes
inferred← citeshttps://doi.org/10.1021/jp2040345openalex-snapshot
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
inferred← citeshttps://doi.org/10.1021/jp212605gopenalex-snapshot
Insight into the Adsorption of Water on the Clean CeO2(111) Surface with van der Waals and Hybrid Density Functionals
inferred← citeshttps://doi.org/10.1021/jp3051164openalex-snapshot
Comparing van der Waals Density Functionals for CO2 Adsorption in Metal Organic Frameworks
inferred← citeshttps://doi.org/10.1021/jp306446dopenalex-snapshot
Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion
inferred← citeshttps://doi.org/10.1021/jp311361eopenalex-snapshot
Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption
inferred← citeshttps://doi.org/10.1021/jp402403fopenalex-snapshot
Physisorption of DNA Nucleobases on h -BN and Graphene: vdW-Corrected DFT Calculations
inferred← citeshttps://doi.org/10.1021/jp410214yopenalex-snapshot
Linear Compressibility and Thermal Expansion of KMn[Ag(CN) 2 ] 3 Studied by Raman Spectroscopy and First-Principles Calculations
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/jp504914uopenalex-snapshot
Gas Separation in Nanoporous Graphene from First Principle Calculations
inferred← citeshttps://doi.org/10.1021/jp5050095openalex-snapshot
Implications of Transition State Confinement within Small Voids for Acid Catalysis
inferred← citeshttps://doi.org/10.1021/jp506120topenalex-snapshot
Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/jp511268sopenalex-snapshot
Insight into the Effect of Long Range Interactions for the Adsorption of Benzene on Transition Metal (110) Surfaces
inferred← citeshttps://doi.org/10.1038/sdata.2016.12openalex-snapshot
A polymer dataset for accelerated property prediction and design
inferred← citeshttps://doi.org/10.1038/sdata.2017.57openalex-snapshot
A hybrid organic-inorganic perovskite dataset
inferred← citeshttps://doi.org/10.1039/c0cp02984jopenalex-snapshot
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
inferred← citeshttps://doi.org/10.1039/c1cp20591aopenalex-snapshot
Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
inferred← citeshttps://doi.org/10.1039/c1cp22455gopenalex-snapshot
GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties
inferred← citeshttps://doi.org/10.1039/c3ra40713fopenalex-snapshot
Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples
inferred← citeshttps://doi.org/10.1039/c4nr00468jopenalex-snapshot
Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model
inferred← citeshttps://doi.org/10.1039/c5nr00690bopenalex-snapshot
Computational chemistry for graphene-based energy applications: progress and challenges
inferred← citeshttps://doi.org/10.1039/c6cp00346jopenalex-snapshot
van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH 3 and C 6 H 6 on (0001) surfaces
inferred← citeshttps://doi.org/10.1039/c6cp06971aopenalex-snapshot
Adsorption of CO on the rutile TiO 2 (110) surface: a dispersion-corrected density functional theory study
inferred← citeshttps://doi.org/10.1039/c7cc06097aopenalex-snapshot
Heterogeneous mesoporous manganese/cobalt oxide catalysts for selective oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran
inferred← citeshttps://doi.org/10.1039/c7cp00284jopenalex-snapshot
Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
inferred← citeshttps://doi.org/10.1039/c7cp03729eopenalex-snapshot
The role of van der Waals and exchange interactions in high-pressure solid hydrogen
inferred← citeshttps://doi.org/10.1039/c7cp04323fopenalex-snapshot
Noncovalent interactions underlying binary mixtures of amino acid based ionic liquids: insights from theory
inferred← citeshttps://doi.org/10.1039/c7cp04913gopenalex-snapshot
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
inferred← citeshttps://doi.org/10.1039/c7sc05217kopenalex-snapshot
Enhancement of CO 2 binding and mechanical properties upon diamine functionalization of M 2 (dobpdc) metal–organic frameworks
inferred← citeshttps://doi.org/10.1039/c8cp02568aopenalex-snapshot
Temperature-programmed desorption studies of NH 3 and H 2 O on the RuO 2 (110) surface: effects of adsorbate diffusion
inferred← citeshttps://doi.org/10.1039/c8ra09925aopenalex-snapshot
Boron nitride nanochannels encapsulating a water/heavy water layer for energy applications
inferred← citeshttps://doi.org/10.1039/c9cp02141hopenalex-snapshot
Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface
inferred← citeshttps://doi.org/10.1039/c9cp03211hopenalex-snapshot
Statistically representative databases for density functional theory via data science
inferred← citeshttps://doi.org/10.1039/d0cp04137hopenalex-snapshot
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules
inferred← citeshttps://doi.org/10.1039/d0cp05977copenalex-snapshot
Theoretical understanding of the properties of stepped iron surfaces with van der Waals interaction corrections
inferred← citeshttps://doi.org/10.1039/d1cp03888eopenalex-snapshot
Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids
inferred← citeshttps://doi.org/10.1039/d1ta09911fopenalex-snapshot
Δ-Machine learning-driven discovery of double hybrid organic–inorganic perovskites
inferred← citeshttps://doi.org/10.1039/d2cp04603bopenalex-snapshot
A comprehensive benchmark investigation of quantum chemical methods for carbocations
inferred← citeshttps://doi.org/10.1039/d5cp04069hopenalex-snapshot
Balancing accuracy and efficiency in density functional theory studies of SiO 2 polymorphs
inferred← citeshttps://doi.org/10.1039/d6cp01063fopenalex-snapshot
The extended “family” of B97-based density functional approximations: a comprehensive overview for DFT users and developers
inferred← citeshttps://doi.org/10.1063/1.3373815openalex-snapshot
Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
inferred← citeshttps://doi.org/10.1063/1.3398840openalex-snapshot
Implementation and assessment of a simple nonlocal van der Waals density functional
inferred← citeshttps://doi.org/10.1063/1.3494541openalex-snapshot
Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions
inferred← citeshttps://doi.org/10.1063/1.3503040openalex-snapshot
Local response dispersion method. II. Generalized multicenter interactions
inferred← citeshttps://doi.org/10.1063/1.3507916openalex-snapshot
A van der Waals density functional study of ice Ih
inferred← citeshttps://doi.org/10.1063/1.3521275openalex-snapshot
Nonlocal van der Waals density functional: The simpler the better
inferred← citeshttps://doi.org/10.1063/1.3660357openalex-snapshot
Dispersion interactions in density-functional theory: An adiabatic-connection analysis
inferred← citeshttps://doi.org/10.1063/1.3672236openalex-snapshot
Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities
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/10.1063/1.3684891openalex-snapshot
Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations
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/10.1063/1.4764356openalex-snapshot
A van der Waals density functional study of chloroform and other trihalomethanes on graphene
inferred← citeshttps://doi.org/10.1063/1.4768228openalex-snapshot
A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
inferred← citeshttps://doi.org/10.1063/1.4772761openalex-snapshot
Hydration structure of salt solutions from ab initio molecular dynamics
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/10.1063/1.4807332openalex-snapshot
Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
inferred← citeshttps://doi.org/10.1063/1.4824481openalex-snapshot
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
inferred← citeshttps://doi.org/10.1063/1.4832141openalex-snapshot
Room temperature compressibility and diffusivity of liquid water from first principles
inferred← citeshttps://doi.org/10.1063/1.4866175openalex-snapshot
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
inferred← citeshttps://doi.org/10.1063/1.4867698openalex-snapshot
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex
inferred← citeshttps://doi.org/10.1063/1.4868117openalex-snapshot
Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections
inferred← citeshttps://doi.org/10.1063/1.4869598openalex-snapshot
Perspective: Fifty years of density-functional theory in chemical physics
inferred← citeshttps://doi.org/10.1063/1.4870459openalex-snapshot
On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface
inferred← citeshttps://doi.org/10.1063/1.4871731openalex-snapshot
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
inferred← citeshttps://doi.org/10.1063/1.4885137openalex-snapshot
Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts
inferred← citeshttps://doi.org/10.1063/1.4893329openalex-snapshot
Testing several recent van der Waals density functionals for layered structures
inferred← citeshttps://doi.org/10.1063/1.4903240openalex-snapshot
Many-body exchange-overlap interactions in rare gases and water
inferred← citeshttps://doi.org/10.1063/1.4906435openalex-snapshot
Organic molecules deposited on graphene: A computational investigation of self-assembly and electronic structure
inferred← citeshttps://doi.org/10.1063/1.4906606openalex-snapshot
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
inferred← citeshttps://doi.org/10.1063/1.4907719openalex-snapshot
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
inferred← citeshttps://doi.org/10.1063/1.4916911openalex-snapshot
The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions
inferred← citeshttps://doi.org/10.1063/1.4919397openalex-snapshot
Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene
inferred← citeshttps://doi.org/10.1063/1.4944633openalex-snapshot
Perspective: How good is DFT for water?
inferred← citeshttps://doi.org/10.1063/1.4953081openalex-snapshot
Optimization of an exchange-correlation density functional for water
inferred← citeshttps://doi.org/10.1063/1.4953170openalex-snapshot
Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals
inferred← citeshttps://doi.org/10.1063/1.4961095openalex-snapshot
Blind test of density-functional-based methods on intermolecular interaction energies
inferred← citeshttps://doi.org/10.1063/1.4962236openalex-snapshot
Effect of van der Waals interactions on the chemisorption and physisorption of phenol and phenoxy on metal surfaces
inferred← citeshttps://doi.org/10.1063/1.4963168openalex-snapshot
Perspective: Kohn-Sham density functional theory descending a staircase
inferred← citeshttps://doi.org/10.1063/1.4972213openalex-snapshot
On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation
inferred← citeshttps://doi.org/10.1063/1.4986522openalex-snapshot
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
inferred← citeshttps://doi.org/10.1063/1.5011650openalex-snapshot
Equation of state and optical properties of warm dense helium
inferred← citeshttps://doi.org/10.1063/1.5012601openalex-snapshot
B97-3c: A revised low-cost variant of the B97-D density functional method
inferred← citeshttps://doi.org/10.1063/1.5025726openalex-snapshot
Predicting vapor liquid equilibria using density functional theory: A case study of argon
inferred← citeshttps://doi.org/10.1063/1.5032175openalex-snapshot
Geometry optimisations with a nonlocal density-functional theory method based on a double Hirshfeld partitioning
inferred← citeshttps://doi.org/10.1063/1.5054788openalex-snapshot
Competing adsorption mechanisms of pyridine on Cu, Ag, Au, and Pt(110) surfaces
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