Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is the investigation of reaction mechanisms in condensed–phase and biological systems. The combination of QM and MM methods to represent a system gives rise to several challenges that need to be addressed. The increase in computational speed has allowed the expanded use of more complicated and accurate methods for both QM and MM subsystems. In this<br/>talk we will present some approaches that address several common challenges encountered in QM/MM simulations with advanced polarizable potentials, from methods to account for boundary across covalent bonds and long–range effects, to polarization and advanced embedding potentials.

<i>Ab initio</i> QM/MM simulations with advanced polarizable potentials

ACS Spring 2022

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Ab initio QM/MM simulations with advanced polarizable potentials