Condensed-phase chemistry with Effective Fragment Potential method: Challenges and successes

Joint Physical and Theoretical Chemistry Seminar

The Effective Fragment Potential (EFP) method is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and exchange-repulsion terms make it an attractive choice for analysis and interpretation of intermolecular forces. When combined with quantum-mechanical (QM) system, EFP overcomes the most significant limitations of QM/MM by replacing empirical MM interactions and QM-MM coupling by parameter-free first-principles based ones, while retaining the computational efficiency of QM/MM.

This talk will overview our recent developments in the EFP method, including QM/EFP for electronic excited and ionized states, QM/EFP treatment of dispersion, and flexible EFP fragments. Applications of EFP to photochemistry of solvated chromophores, hydrophilic and hydrophobic hydration, and affinity of ions to hydrophobic interfaces will be discussed as well.

For more information contact Dr. Kyril Solntsev (404-385-3117).