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Ab Initio Calculation of Coupling-Constant Averaged Exchange–Correlation Holes for Spherically Symmetric Atoms

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Challenges and Advances in the Simulation of Targeted Covalent Inhibitors Using Quantum Computing

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Transforming Catalysis with Machine Learning: Emerging Tools and Next-Gen Strategies

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System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes

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Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation Functionals

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Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources

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Incorporating Scientific Knowledge into Neural Network Density Functionals

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