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| J. Phys. Chem. 2022 | Alchemical geometry relaxation |
| J. Phys. Chem. Lett. 2022 | Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability |
| J. Chem. Phys. 2016 | Fast and accurate predictions of covalent bonds in chemical space |
| J. Phys. Chem. A 2023 (ChemRxiv 2023) | Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach |
Used to calculate quantum-chemical data one molecule at a time? APDFT uses perturbation theory to give properties of many similar molecules at once.
| Paper | Preprint | Content |
|---|---|---|
| PhysRevRes2020 | arXiv | Original description of fundamental theory, rigorous proofs of perturbation convergence for special cases, application example for millons of target molecules |
| JChemPhys2020 | arXiv | Which basis sets to use for APDFT, how to correct for basis set errors |
| JPhysChemB2019 | arXiv | Atoms in molecules: consistent energy and density decomposition based on APDFT |
| PhysChemChemPhys2019 | arXiv | Application of APDFT to deprotonation energies, mixture of density derivatives from different levels of theory |
| arXiv | A symmetry relation in chemical compound space that gives alchemical enantiomers: molecules that have the same electronic energy even through they are distinct molecules |