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 …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Molecular metal complex catalysts are highly tunable in terms of their CO2 reduction
performance by means of their flexible molecular design. However, metal complex catalysts …

Low temperature aqueous batteries (LT-ABs) have attracted extensive attention recent
years. The LT-ABs suffer from electrolyte freezing, slow ionic diffusion and sluggish …

An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Ligand-to-metal charge transfer (LMCT) can bring about the separation of photogenerated
charges. Here we calculate the electronic structures of metal–organic frameworks (MOFs) …

This article reviews the fundamentals of variational transition state theory (VTST), its recent
theoretical development, and some modern applications. The theoretical methods reviewed …

By using different evaluation strategies, we systemically evaluated the performance of
Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular …

Monovalent ions play significant roles in various biological and material systems. Recently,
four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved …