Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Among the more sustainable battery chemistries, the aqueous zinc system is receiving
renewed interest. To accelerate the practical applications of this promising technology, an …

Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …

Copper ions exchanged into zeolites are active for the selective catalytic reduction (SCR) of
nitrogen oxides (NO x) with ammonia (NH3), but the low-temperature rate dependence on …

Efficient electrocatalysts for the oxygen evolution reaction (OER) are paramount to the
development of electrochemical devices for clean energy and fuel conversion. However, the …

Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …

Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …

A software framework is introduced that facilitates the application of biasing algorithms to
collective variables of the type commonly employed to drive massively parallel molecular …

A critical step toward the rational design of new catalysts that achieve selective and efficient
reduction of CO2 to specific hydrocarbons and oxygenates is to determine the detailed …