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There is now a CONTENT FREEZE for Mercury while we switch to a new platform. It began on Friday, March 10 at 6pm and will end on Wednesday, March 15 at noon. No new content can be created during this time, but all material in the system as of the beginning of the freeze will be migrated to the new platform, including users and groups. Functionally the new site is identical to the old one. webteam@gatech.edu
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Prof. Lyudmila V. Slipchenko, Purdue University
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).
