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

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” …

Exploiting nature's catalysts for non-natural transformations that are inaccessible to
chemocatalysis is highly desirable but challenging. On the one hand, the widespread …

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 …

Copper is the only elemental metal that reduces a significant fraction of CO2 to
hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product …

Numerous studies have examined the electrochemical reduction of CO (COR) to oxygenates
(eg, ethanol). None have considered the possibility that oxygen in the product might arise …

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 …

In the following section, we will recapitulate selected experimental milestones through the
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …

Within this Perspective, we critically reflect on the role of first-principles molecular dynamics
(MD) simulations in unraveling the catalytic function within zeolites under operating …

Catalases are ubiquitous enzymes that prevent cell oxidative damage by degrading
hydrogen peroxide to water and oxygen (2H2O2→ 2 H2O+ O2) with high efficiency. The …