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 …

Magnesium batteries have attracted considerable interest due to their favorable
characteristics, such as a low redox potential (− 2.356 V vs. the standard hydrogen electrode …

The anode/electrolyte interface behavior, and by extension, the overall cell performance of
sodium‐ion batteries is determined by a complex interaction of processes that occur at all …

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

Advanced chemical research is increasingly reliant on large computed datasets of
molecules and reactions to discover new functional molecules, understand chemical trends …

The magnesium anode is one of the most promising metal anode candidates due to the
great safety ascribed to it because it is free of sharp dendrites under general working …

The development of aqueous aluminum‐ion batteries (AAIBs) is impeded by pronounced
side reactions and hydrogen evolution reaction (HER). Here, an eutectic electrolyte named …

High-voltage rechargeable magnesium batteries (RMBs) are potential alternatives to lithium-
ion batteries owing to the low cost and high abundance of magnesium. However, the …

Magnesium (Mg) metal is a promising anode candidate for high-energy and cost-effective
multivalent metal batteries, but suffers from severe surface passivation in conventional …

Mg anodes are hindered by a huge overpotential and limited cycling life, stemming primarily
from the unstable interphase between Mg anodes and the electrolyte. An effective approach …