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The so-called driven Liouville–von Neumann equation is a dynamical formulation to simulate a voltage bias across a molecular system and to model a time-dependent current in a grand-canonical framework. This approach in...

We have investigated the reaction of peroxynitrite with carbon dioxide in aqueoussolution by means of combined quantum-classical (QM-MM) molecular dynamics simulations.In our QM-MM scheme, the reactant was modeled using ...

DFTB+ is a flexible, open-source software package developed by its community, designed for fast and efficient atomistic quantum mechanical simulations. It employs various methods that approximate density functional theor...