The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

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Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

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Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

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Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

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A Density Functional with Spherical Atom Dispersion Terms

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Accurate and Efficient Model Energies for Exploring Intermolecular Interactions in Molecular Crystals

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Explicitly Correlated Electrons in Molecules

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Intermolecular Interactions

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Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

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Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions

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Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

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Construction and Application of a New Dual-Hybrid Random Phase Approximation

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NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions

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Empirical Double‐Hybrid Density Functional Theory: A ‘Third Way’ in Between WFT and DFT

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AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs

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Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database

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Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

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Delayed catalyst function enables direct enantioselective conversion of nitriles to NH 2 -amines

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Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions

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Quantum chemical benchmark databases of gold-standard dimer interaction energies

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Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

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A general intermolecular force field based on tight-binding quantum chemical calculations

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A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation

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Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

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Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

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Extension of the D3 and D4 London dispersion corrections to the full actinides series

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Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens, and Pnicogens

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Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters

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π–π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions

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Aromatic Residues in Proteins: Re-Evaluating the Geometry and Energetics of π–π, Cation−π, and CH−π Interactions

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A Concise Review on Recent Developments of Machine Learning for the Prediction of Vibrational Spectra

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The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes

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Ordered Mesoporous Carbons for Adsorption of Paracetamol and Non-Steroidal Anti-Inflammatory Drugs: Ibuprofen and Naproxen from Aqueous Solutions

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Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects

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Platinum, gold, and silver standards of intermolecular interaction energy calculations

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Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

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Systematic Evaluation of Counterpoise Correction in Density Functional Theory

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JARVIS-Leaderboard: a large scale benchmark of materials design methods

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Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

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Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

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

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Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies

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What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite

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Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

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Correction to “Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database”

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Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]

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Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)

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Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design

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Toward Accurate Quantum Chemical Methods for Molecules of Increasing Dimension: The New Family of Pisa Composite Schemes

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Learning molecular potentials with neural networks

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An atom-in-molecule adaptive polarized valence single- ζ atomic orbital basis for electronic structure calculations

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Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets

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Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

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The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit*

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New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

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QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery

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Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

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Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

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Many-Body Quantum Chemistry on Massively Parallel Computers

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The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( n –1)d Subvalence Correlation

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S66x8 noncovalent interactions revisited: new benchmark and performance of composite localized coupled-cluster methods

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Good Practices in Database Generation for Benchmarking Density Functional Theory

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QM/MM Calculations on Protein–RNA Complexes: Understanding Limitations of Classical MD Simulations and Search for Reliable Cost-Effective QM Methods

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How accurate are approximate quantum chemical methods at modelling solute–solvent interactions in solvated clusters?

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Discovering the stacking landscape of a pyridine-pyridine system

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Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

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PEPCONF, a diverse data set of peptide conformational energies

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Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes

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Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory

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Do Optimally Tuned Range-Separated Hybrid Functionals Require a Reparametrization of the Dispersion Correction? It Depends

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Software Infrastructure for Next-Generation QM/MM−ΔMLP Force Fields

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NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts

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Local Hybrid Functional Applicable to Weakly and Strongly Correlated Systems

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Noncovalent Quantum Machine Learning Corrections to Density Functionals

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Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls

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Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database

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Interplay of Protecting Groups and Side Chain Conformation in Glycopyranosides. Modulation of the Influence of Remote Substituents on Glycosylation?

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Supramolecular Self‐Sorting Networks using Hydrogen‐Bonding Motifs

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Construction of a Spin-Component Scaled Dual-Hybrid Random Phase Approximation

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Noncovalent Interactions in Specific Recognition Motifs of Protein–DNA Complexes

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Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory

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Assessment of Bioactivity‐Modulating Pseudo‐Ring Formation in Psilocin and Related Tryptamines

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libMBD: A general-purpose package for scalable quantum many-body dispersion calculations

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Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core–Valence Correlation, and F12 Alternatives

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Small Basis Set Allowing the Recovery of Dispersion Interactions with Double-Hybrid Functionals

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Prototypical π–π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods

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Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states

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A double-hybrid density functional based on good local physics with outstanding performance on the GMTKN55 database

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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non‐Covalent Interactions

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Dual‐hybrid direct random phase approximation and second‐order screened exchange with nonlocal van der Waals correlations for noncovalent interactions

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Density Functionals for Noncovalent Interaction Energies of Biological Importance

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The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit*

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