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28. Deep Mind 21 functional does not extrapolate to transition metal chemistry
27. Transferable diversity – a data-driven representation of chemical space
10.26434/chemrxiv-2023-5075x-v2
26. Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─Higher Accuracy at Lower Cost
25. Nonlocal Functionals Inspired by the Strongly Interacting Limit of DFT: Exact Constraints and Implementation
24. Using AI to Navigate through the DFA Zoo
23. Extending Density Functional Theory with near Chemical Accuracy beyond Pure Water
22. Density functionals based on the mathematical structure of the strong-interaction limit of DFT
21. Quantification of Geometric Errors Made Simple: Application to Main-Group Molecular Structures
20. Improving Results by Improving Densities: Density-Corrected Density Functional Theory
18. Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection
16. Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
15. Quantifying and Understanding Errors in Molecular Geometries
14. Large Coupling-Strength Expansion of the Møller–Plesset Adiabatic Connection: From Paradigmatic Cases to Variational Expressions for the Leading Terms
13. MAP: An MP2 Accuracy Predictor for Weak Interactions from Adiabatic Connection Theory
12. Density Functional Analysis: The Theory of Density-Corrected DFT
11. Range-Separation and the Multiple Radii Functional Approximation Inspired by the Strongly Interacting Limit of Density Functional Theory
The Journal of Chemical Physics 151, 184101 (2019).
Editor's Pick
10. Density Functionals from the Multiple-Radii Approach: Analysis and Recovery of the Kinetic Correlation Energy
9. Communication: Strong-Interaction Limit of an Adiabatic Connection in Hartree-Fock Theory
8. Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average
7. Restoring Size Consistency of Approximate Functionals Constructed from the Adiabatic Connection
6. Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of DFT
The Journal of Chemical Physics 147, 214107 (2017).
Special Collection: JCP Editors' Choice 2017
5. Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy
4. Interpolated Energy Densities, Correlation Indicators and Lower Bounds from Approximations to the Strong Coupling Limit of DFT
3. Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection
J. Chem. Theory Comput. 12, 2598 (2016).
ACS Editors' choice
2. Challenging the Lieb–Oxford Bound in a Systematic Way
1. Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime