Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

This review article is intended as a practical guide for newcomers to the field of kinetic Monte
Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for …

Most enzymatic reactions have very large and remarkably similar apparent second-order
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …

First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered
Fe–Ni compounds with different stoichiometries have been performed by the linearized …

We discuss the consequences of the quantum uncertainty on the spectrum of the electron
emitted by the β-processes of a tritium atom bound to a graphene sheet. We analyze …

Reaction barriers are a crucial ingredient for first principles based computational retro-
synthesis efforts as well as for comprehensive reactivity assessments throughout chemical …

While structures and reactivities of many small molecules can be computed efficiently and
accurately using quantum chemical methods, heuristic approaches remain essential for …

The interplay of kinetics and thermodynamics governs reactive processes, and their control
is key in synthesis efforts. While sophisticated numerical methods for studying equilibrium …

Data-driven, or machine learning (ML), approaches have become viable alternatives to
semiempirical methods to construct interatomic potentials, due to their capacity to accurately …

How do we search for the entire family tree of possible intermediate states, without
unwanted random guesses, starting from a stationary state on the energy landscape all the …