Implementation of inverse molecular design that explores chemical space to find functional molecules in equilibrium geometries
| Paper | Title |
|---|---|
| J. Phys. Chem. Lett. 2022 | Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability |
| J. Phys. Chem. A 2023 (ChemRxiv 2023) | Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach |
| J. Phys. Chem. C 2020 | Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach |
| Phys. Chem. Chem. Phys. 2022 | Inverse design of molecule–metal nanoparticle systems interacting with light for desired photophysical properties |