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A benchmark for non-covalent interactions in solids

https://doi.org/10.1063/1.4738961
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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 theory with London dispersion corrections
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THE VOLUME DEPENDENCE OF THERMAL PRESSURE IN SOLIDS
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Challenges for Density Functional Theory
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Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
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inferredcites →https://doi.org/10.1103/physrevb.73.205101openalex-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
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Van der Waals density functionals applied to solids
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Pressure-Raman effects and vibrational scaling laws in molecular crystals: S8 and As2 S3
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Ab initioCalculation of van der Waals Bonded Molecular Crystals
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Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
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Accurate and Efficient Method for Many-Body van der Waals Interactions
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Green’s-function approach to linear response in solids
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van der Waals Interactions in Density-Functional Theory
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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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Nonempirical density-functional theory for van der Waals interactions
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Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

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Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory
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Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization
inferred← citeshttps://doi.org/10.1021/acs.cgd.6b01654openalex-snapshot
Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane
inferred← citeshttps://doi.org/10.1021/acs.cgd.6c00070openalex-snapshot
Chiral Switching of Zileuton via Enantiospecific Cocrystal Engineering
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b00019openalex-snapshot
Weak Interactions Cause Packing Polymorphism in Pharmaceutical Two-Component Crystals. The Case Study of the Salicylamide Cocrystal
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b00582openalex-snapshot
Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b01375openalex-snapshot
Evaluating the Energetic Driving Force for Cocrystal Formation
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b01374openalex-snapshot
Probing the Accuracy of First-Principles Modeling of Molecular Crystals: Calculation of Sublimation Pressures
inferred← citeshttps://doi.org/10.1021/acs.cgd.9b01006openalex-snapshot
Sublimation Enthalpies of Organic Compounds: A Very Large Database with a Match to Crystal Structure Determinations and a Comparison with Lattice Energies
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b04190openalex-snapshot
Tuning Intermolecular Interactions with Nanostructured Environments
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6c01164openalex-snapshot
Engineering Small-Molecule Proton-Transfer Ferroelectrics by Crystal Structure Prediction: Design Limits at the Salt–Cocrystal Boundary
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00855openalex-snapshot
Physics-Based Solubility Prediction for Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00893openalex-snapshot
Studying Noncovalent Interactions in Molecular Systems with Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00584openalex-snapshot
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00648openalex-snapshot
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00446openalex-snapshot
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c00353openalex-snapshot
Investigation of the Nature of Intermolecular Interactions in Tetra(thiocyanato)corrolato-Ag(III) Complexes: Agostic or Hydrogen Bonded?
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00656openalex-snapshot
Minimal Basis Set Hartree–Fock Corrected with Atom-Centered Potentials for Molecular Crystal Modeling and Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01127openalex-snapshot
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00601openalex-snapshot
Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00102openalex-snapshot
Improved Basis-Set Incompleteness Potentials for Accurate Density-Functional Theory Calculations in Large Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00232openalex-snapshot
XO-PBC: An Accurate and Efficient Method for Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00471openalex-snapshot
Next-Generation Nonlocal van der Waals Density Functional
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00832openalex-snapshot
A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00350openalex-snapshot
Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00412openalex-snapshot
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00661openalex-snapshot
Regularized by Physics: Graph Neural Network Parametrized Potentials for the Description of Intermolecular Interactions
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00958openalex-snapshot
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01082openalex-snapshot
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00099openalex-snapshot
First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00941openalex-snapshot
Dispersionless Nonhybrid Density Functional
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01091openalex-snapshot
Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation
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.5b00281openalex-snapshot
Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00428openalex-snapshot
Multi-Level Coupled-Cluster Description of Crystal Lattice Energies
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01080openalex-snapshot
Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00222openalex-snapshot
Surface Adsorption from the Exchange-Hole Dipole Moment Dispersion Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00298openalex-snapshot
Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00304openalex-snapshot
Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00679openalex-snapshot
Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00925openalex-snapshot
A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b01146openalex-snapshot
Random Phase Approximation for Periodic Systems Employing Direct Coulomb Lattice Summation
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00164openalex-snapshot
State-of-the-Art Calculations of Sublimation Enthalpies for Selected Molecular Crystals and Their Computational Uncertainty
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00300openalex-snapshot
Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00522openalex-snapshot
Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00624openalex-snapshot
Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00715openalex-snapshot
Exchange-Hole Dipole Dispersion Model for Accurate Energy Ranking in Molecular Crystal Structure Prediction II: Nonplanar Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01058openalex-snapshot
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01152openalex-snapshot
GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01172openalex-snapshot
Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01179openalex-snapshot
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01200openalex-snapshot
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00058openalex-snapshot
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00797openalex-snapshot
Non-Covalent Interactions in Molecular Crystals: Exploring the Accuracy of the Exchange-Hole Dipole Moment Model with Local Orbitals
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01200openalex-snapshot
Cluster-in-Molecule Local Correlation Approach for Periodic Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00038openalex-snapshot
Machine-Learned Fragment-Based Energies for Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00050openalex-snapshot
Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00550openalex-snapshot
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00625openalex-snapshot
Cohesive Properties of Ionic Liquids Calculated from First Principles
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c07576openalex-snapshot
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b02809openalex-snapshot
Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b04233openalex-snapshot
Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00401openalex-snapshot
Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10703openalex-snapshot
Hypervalency in Organic Crystals: A Case Study of the Oxicam Sulfonamide Group
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12467openalex-snapshot
Development of Embedded and Performance of Density Functional Methods for Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b10357openalex-snapshot
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b02814openalex-snapshot
Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c02384openalex-snapshot
Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b12743openalex-snapshot
Effect of a Metal Substrate on Interlayer Interactions in Bilayer Graphene
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b02125openalex-snapshot
Pressure-Induced Isostructural Antiferromagnetic–Ferromagnetic Transition in an Organic Electride
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b02431openalex-snapshot
Effects of Dispersion Corrections and Nonlocality on Density Functional Predictions of Pressure-Induced Polymorphic Transitions of Crystalline Diborane
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c02411openalex-snapshot
Can Spin-Component Scaled MP2 Achieve kJ/mol Accuracy for Cohesive Energies of Molecular Crystals?
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01944openalex-snapshot
Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b03234openalex-snapshot
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c03448openalex-snapshot
Influence of Water on the Adsorption Sites of Cycline Antibiotics onto Hydroxyapatite Surfaces
inferred← citeshttps://doi.org/10.1021/acsnano.7b03540openalex-snapshot
Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality
inferred← citeshttps://doi.org/10.1021/acsomega.9b02410openalex-snapshot
First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
inferred← citeshttps://doi.org/10.1021/acsphyschemau.6c00036openalex-snapshot
Efficient Organic Molecular Crystal Structure Prediction Using the Density Functional Tight-Binding Method
inferred← citeshttps://doi.org/10.1021/cg400800uopenalex-snapshot
Polymorph Stability Prediction: On the Importance of Accurate Structures: A Case Study of Pyrazinamide
inferred← citeshttps://doi.org/10.1021/cg5005243openalex-snapshot
Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory
inferred← citeshttps://doi.org/10.1021/cm500650topenalex-snapshot
Infrared Absorption Spectrum of Brushite from First Principles
inferred← citeshttps://doi.org/10.1021/ct3006375openalex-snapshot
Adsorption of Organic Molecules on Kaolinite from the Exchange-Hole Dipole Moment Dispersion Model
inferred← citeshttps://doi.org/10.1021/ct4003114openalex-snapshot
Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods
inferred← citeshttps://doi.org/10.1021/ct400694hopenalex-snapshot
Improved Density Dependent Correction for the Description of London Dispersion Forces
inferred← citeshttps://doi.org/10.1021/ct400797wopenalex-snapshot
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals
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/ct500335bopenalex-snapshot
Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
inferred← citeshttps://doi.org/10.1021/ct500401popenalex-snapshot
Diffusion Monte Carlo Study of Para -Diiodobenzene Polymorphism Revisited
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/ct500832gopenalex-snapshot
Unraveling Interactions in Molecular Crystals Using Dispersion Corrected Density Functional Theory: The Case of the Epoxydihydroarsanthrene Molecules
inferred← citeshttps://doi.org/10.1021/ct500833kopenalex-snapshot
Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods
inferred← citeshttps://doi.org/10.1021/ct500841bopenalex-snapshot
Electron Correlation at the MgF2(110) Surface: A Comparison of Incremental and Local Correlation Methods
inferred← citeshttps://doi.org/10.1021/ct500899hopenalex-snapshot
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
inferred← citeshttps://doi.org/10.1021/jp406573nopenalex-snapshot
Understanding the Structure and Electronic Properties of Molecular Crystals Under Pressure: Application of Dispersion Corrected DFT to Oligoacenes
inferred← citeshttps://doi.org/10.1021/jp406658yopenalex-snapshot
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1021/jp501237copenalex-snapshot
DFT-D3 Study of Some Molecular Crystals
inferred← citeshttps://doi.org/10.1021/jz400226xopenalex-snapshot
Seamless and Accurate Modeling of Organic Molecular Materials
inferred← citeshttps://doi.org/10.1021/jz500755uopenalex-snapshot
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
inferred← citeshttps://doi.org/10.1021/jz5021313openalex-snapshot
Low-Cost Quantum Chemical Methods for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/jz502271copenalex-snapshot
Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals
inferred← citeshttps://doi.org/10.1021/om500678popenalex-snapshot
Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex
inferred← citeshttps://doi.org/10.1038/ncomms8793openalex-snapshot
Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening
inferred← citeshttps://doi.org/10.1038/s41467-020-15475-7openalex-snapshot
Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory
inferred← citeshttps://doi.org/10.1038/s41597-026-06628-2openalex-snapshot
Open Molecular Crystals 2025 (OMC25) dataset and models
inferred← citeshttps://doi.org/10.1038/s41598-020-64261-4openalex-snapshot
The Volumetric Source Function: Looking Inside van der Waals Interactions
inferred← citeshttps://doi.org/10.1039/c3ce41758aopenalex-snapshot
Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation
inferred← citeshttps://doi.org/10.1039/c3cp51559aopenalex-snapshot
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
inferred← citeshttps://doi.org/10.1039/c3ic90023aopenalex-snapshot
Computational modelling of inorganic solids
inferred← citeshttps://doi.org/10.1039/c3ob41309hopenalex-snapshot
Error estimates for (semi-)empirical dispersion terms and large biomacromolecules
inferred← citeshttps://doi.org/10.1039/c4ra06499bopenalex-snapshot
Charge inhomogeneity of graphene on SiO 2 : dispersion-corrected density functional theory study on the effect of reactive surface sites
inferred← citeshttps://doi.org/10.1039/c5ce00045aopenalex-snapshot
Static and lattice vibrational energy differences between polymorphs
inferred← citeshttps://doi.org/10.1039/c5ce02126jopenalex-snapshot
Persistence of C–H⋯π(chelate ring) interactions in the crystal structures of Pd(S 2 COR) 2 . The utility of Pd(S 2 COR) 2 as precursors for palladium sulphide materials
inferred← citeshttps://doi.org/10.1039/c5ra02498fopenalex-snapshot
The applicability of the dimeric heterosynthon concept to molecules with equivalent binding sites. A DFT study of crystalline urea–H 2 O 2
inferred← citeshttps://doi.org/10.1039/c5sc00410aopenalex-snapshot
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
inferred← citeshttps://doi.org/10.1039/c5sc03014eopenalex-snapshot
Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
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/c6ce02535hopenalex-snapshot
Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
inferred← citeshttps://doi.org/10.1039/c6cp01697aopenalex-snapshot
Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
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