Chemical reaction networks (CRNs), defined by sets of species and possible reactions
between them, are widely used to interrogate chemical systems. To capture increasingly …

The formation of passivation films by interfacial reactions, though critical for applications
ranging from advanced alloys to electrochemical energy storage, is often poorly understood …

Electrolyte decomposition constitutes an outstanding challenge to long-life Li-ion batteries
(LIBs) as well as emergent energy storage technologies, contributing to protection via solid …

This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …

Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to
characterize. However, such reactions are critical for a range of technological applications …

Understanding the dynamics of reactive mixtures still challenges both experiments and
theory. A relevant example can be found in the chemistry of molecular metal-oxide …

Electrolyte decomposition limits the lifetime of commercial lithium-ion batteries (LIBs) and
slows the adoption of next-generation energy storage technologies. A fundamental …

Identifying transition states—saddle points on the potential energy surface connecting
reactant and product minima—is central to predicting kinetic barriers and understanding …

Materials knowledge is inherently hierarchical. While high-level descriptors such as
composition and structure are valuable for contextualizing materials data, the data must …

Activation energy characterization of competing reactions is a costly but crucial step for
understanding the kinetic relevance of distinct reaction pathways, product yields, and myriad …