Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

We describe the development, implementation, and application of a polarizable QM/MM
strategy, based on the AMOEBA polarizable force field, for calculating molecular properties …

Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …

Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …

Multiscale models combining quantum mechanical and classical descriptions are a very
popular strategy to simulate properties and processes of complex systems. Many alternative …

We present a new development in quantum mechanics/molecular mechanics (QM/MM)
methods by replacing conventional MM models with data-driven many-body (MB) …

Molecular dynamics (MD) techniques are widely used in computing free energy changes for
conformational transitions and chemical reactions, mainly in condensed matter systems …

In this work, we review molecular simulation methods for studies of rare events. Specifically
highlighted are recent advances and biological applications of methods that utilise unbiased …

Conversion of alkanes to liquid fuels and other chemicals has a great demand in many
industrial applications. The key challenge in the alkane conversion is the activation of the C …