QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

Cover Picture: QM/MM Car-Parrinello Mole

Cover Picture: QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water (ChemPhysChem 11/2003)

✍ Ute F. Röhrig; Irmgard Frank; Jürg Hutter; Alessandro Laio; Joost VandeVondele; 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 23 KB

## Abstract **The cover picture shows**…︁‥the solvent effect of water upon the lowest‐lying singlet excitation in acetone. The transition, which involves the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), is blue‐shifted in water (sol) with respect to