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Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
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Comment on “Generalized Gradient Approximation Made Simple”
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ParaMol: A Package for Automatic Parameterization of Molecular Mechanics Force Fields
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01364openalex-snapshot
Chemical Space Exploration with Artificial “Mindless” Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00684openalex-snapshot
Basis Set Extrapolations for Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00715openalex-snapshot
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01341openalex-snapshot
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00006openalex-snapshot
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00542openalex-snapshot
Extrapolating DFT Toward the Complete Basis Set Limit: Lessons from the PBE Family of Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c01295openalex-snapshot
Open-Shell Variant of the London Dispersion-Corrected Hartree–Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00221openalex-snapshot
Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00205openalex-snapshot
Right Answer for the Right Reason? Benchmarking Protocols and Pitfalls on a Ru-Metathesis Example
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00002openalex-snapshot
Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00007openalex-snapshot
Co–C Bond Dissociation Energies in Cobalamin Derivatives and Dispersion Effects: Anomaly or Just Challenging?
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00044openalex-snapshot
Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00359openalex-snapshot
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00515openalex-snapshot
Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b01066openalex-snapshot
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00869openalex-snapshot
Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01046openalex-snapshot
Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00176openalex-snapshot
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01074openalex-snapshot
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01183openalex-snapshot
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00061openalex-snapshot
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00643openalex-snapshot
Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00842openalex-snapshot
The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches
inferred← citeshttps://doi.org/10.1021/acs.joc.5c00598openalex-snapshot
Mechanistic Insights on the Annulation of Difluorocarbene and Enaminones
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00425openalex-snapshot
Erratum to “Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights”
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c04374openalex-snapshot
Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c01035openalex-snapshot
Modified Opposite-Spin-Scaled Double-Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02676openalex-snapshot
DFT Mechanism Study of Ligand-Controlled Ru-Catalyzed Selective Aerobic Oxidative Generation of Homocoupled Imines and Nitriles
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02820openalex-snapshot
Evolution Path of Nitrogen–Water Cluster Cation: A Computational Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b08530openalex-snapshot
Reparameterization of PM6 Applied to Organic Diradical Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00058openalex-snapshot
Bonding and Electronic Structure Analyses of Homoleptic 18-Electron Sandwich Complexes of Fe and Cr with Peristylane-like Cages and Their Aza and Oxa Analogues
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c02005openalex-snapshot
Acidity Determination by Spectroscopic and Modeling Methods in Monohydroxy- and Dihydroxy-Substituted Coumarins
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b10240openalex-snapshot
Performance of DFT for C60 Isomerization Energies: A Noticeable Exception to Jacob’s Ladder
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b01546openalex-snapshot
Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b03157openalex-snapshot
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05088openalex-snapshot
Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05940openalex-snapshot
Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06135openalex-snapshot
Correction to “Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database”
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c05008openalex-snapshot
Hydration Ensembles in Proton-Linked Amino-Acid Recognition by Cucurbit[7]uril
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c02317openalex-snapshot
Impact of Spin-Exchange Interaction on Charge Transfer in Dual-Polymer Photovoltaic Composites
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5b01591openalex-snapshot
Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
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/acs.organomet.6b00248openalex-snapshot
Evidence of a Donor–Acceptor (Ir–H)→SiR3Interaction in a Trapped Ir(III) Silane Catalytic Intermediate
inferred← citeshttps://doi.org/10.1021/acs.orglett.6c01569openalex-snapshot
Protecting Groups as Dispersive Directing Groups: Toward the Asymmetric Synthesis of Altemicidin
inferred← citeshttps://doi.org/10.1021/acscatal.1c00418openalex-snapshot
Mechanistic Investigations of Ruthenium Catalyzed Dehydrogenative Thioester Synthesis and Thioester Hydrogenation
inferred← citeshttps://doi.org/10.1021/acscatal.4c03648openalex-snapshot
Hafnium(IV)-Salen-Catalyzed Highly Reactive and Enantioselective Epoxidation Directed by Amides
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.5c00318openalex-snapshot
Quantum Chemical Insights into the Dissociation of Phenol: Shedding Light on Impact Ionization Mass Spectrometry for Icy Moon Exploration
inferred← citeshttps://doi.org/10.1021/acsmacrolett.2c00395openalex-snapshot
Synthesis of End-Cap Enabled Self-Immolative Photoresists For Extreme Ultraviolet Lithography
inferred← citeshttps://doi.org/10.1021/acsomega.5c03663openalex-snapshot
Steering Amine-CO2 Chemistry: A Molecular Insight into the Amino Site Relationship of Carbamate and Protonated Amine
inferred← citeshttps://doi.org/10.1021/ar3000844openalex-snapshot
Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems
inferred← citeshttps://doi.org/10.1021/ar400303aopenalex-snapshot
Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes
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/ct300813copenalex-snapshot
Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/ct301081nopenalex-snapshot
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
inferred← citeshttps://doi.org/10.1021/ct4003527openalex-snapshot
Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
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/ct500642xopenalex-snapshot
Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations 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/jacs.4c07739openalex-snapshot
Uncovering the Crucial Role of Chelating Structures in Cyano-Alkyl-Phosphate Electrolytes for High-Voltage Lithium Metal Batteries
inferred← citeshttps://doi.org/10.1021/jacs.4c09405openalex-snapshot
Asymmetric Migratory Tsuji–Wacker Oxidation Enables the Enantioselective Synthesis of Hetero- and Isosteric Diarylmethanes
inferred← citeshttps://doi.org/10.1021/jacs.6c00668openalex-snapshot
Ferromagnetic Insulator to Metal Transition in Noncentrosymmetric Graphene Nanoribbons
inferred← citeshttps://doi.org/10.1021/jp401429uopenalex-snapshot
What Can We Learn about Dispersion from the Conformer Surface of n -Pentane?
inferred← citeshttps://doi.org/10.1021/jp500017bopenalex-snapshot
Structural Analysis of α-Fetoprotein (AFP)-like Peptides with Anti-Breast-Cancer Properties
inferred← citeshttps://doi.org/10.1021/jp505894popenalex-snapshot
Adhesive Forces Between Aromatic Molecules and Graphene
inferred← citeshttps://doi.org/10.1021/jp510148hopenalex-snapshot
Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
inferred← citeshttps://doi.org/10.1021/om400386xopenalex-snapshot
Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason
inferred← citeshttps://doi.org/10.1038/s41563-026-02528-3openalex-snapshot
Engineering phase-frustration-induced flat bands in an aza-triangulene covalent kagome lattice
inferred← citeshttps://doi.org/10.1038/s41929-021-00575-4openalex-snapshot
Highly efficient additive-free dehydrogenation of neat formic acid
inferred← citeshttps://doi.org/10.1038/s44160-026-01049-wopenalex-snapshot
A strained bridgehead unsaturated bond between tricoordinate and pentacoordinate boron
inferred← citeshttps://doi.org/10.1039/c2ce26126jopenalex-snapshot
Supramolecular architecture of molecular crystals possessing shearing mechanical properties: columns versus layers
inferred← citeshttps://doi.org/10.1039/c2cp24096copenalex-snapshot
Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
inferred← citeshttps://doi.org/10.1039/c3cp52293hopenalex-snapshot
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
inferred← citeshttps://doi.org/10.1039/c3cp53591fopenalex-snapshot
Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111)
inferred← citeshttps://doi.org/10.1039/c4cp04354eopenalex-snapshot
Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals
inferred← citeshttps://doi.org/10.1039/c5cp01313eopenalex-snapshot
Improving As( iii ) adsorption on graphene based surfaces: impact of chemical doping
inferred← citeshttps://doi.org/10.1039/c5cp04503gopenalex-snapshot
Theoretical study on interactions of fluorinated organomercurials with arene and gold fragments
inferred← citeshttps://doi.org/10.1039/c5cp06600jopenalex-snapshot
A computationally efficient double hybrid density functional based on the random phase approximation
inferred← citeshttps://doi.org/10.1039/c5ra21964gopenalex-snapshot
Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials
inferred← citeshttps://doi.org/10.1039/c6cp00688dopenalex-snapshot
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
inferred← citeshttps://doi.org/10.1039/c6cp06156gopenalex-snapshot
Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role
inferred← citeshttps://doi.org/10.1039/c6cp07311eopenalex-snapshot
Expanding the environmental applications of metal (Al, Ti, Mn, Fe) doped graphene: adsorption and removal of 1,4-dioxane
inferred← citeshttps://doi.org/10.1039/c7cp00709dopenalex-snapshot
Partnering dispersion corrections with modern parameter-free double-hybrid density functionals
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/c7dt00872dopenalex-snapshot
trans–cis C–Pd–C rearrangement in hemichelates
inferred← citeshttps://doi.org/10.1039/c7me00024copenalex-snapshot
Studying physisorption processes and molecular friction of cycloparaphenylene molecules on graphene nano-sized flakes: role of π⋯π and CH⋯π interactions
inferred← citeshttps://doi.org/10.1039/c7ra08648bopenalex-snapshot
Electronic and optical properties of metalloporphyrins of zinc on TiO 2 cluster in dye-sensitized solar-cells (DSSC). A quantum chemistry study
inferred← citeshttps://doi.org/10.1039/c8cp03852jopenalex-snapshot
Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
inferred← citeshttps://doi.org/10.1039/c9cp03211hopenalex-snapshot
Statistically representative databases for density functional theory via data science
inferred← citeshttps://doi.org/10.1039/c9cs00060gopenalex-snapshot
Theory and practice of modeling van der Waals interactions in electronic-structure calculations
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