Correction: The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study.

Correction for 'The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study' by W. W. Lukens , , 2016, , 11508-11521, https://doi.

Beyond the Debye-Hückel limit: Toward a general theory for concentrated electrolytes.

The phenomenon of underscreening in concentrated electrolyte solutions leads to a larger decay length of the charge-charge correlation than the prediction of Debye-Hückel (DH) theory and has found a resurgence of both theoretical and experimental interest in the chemical physics community. To systematically understand and investigate this phenomenon in electrolytes requires a theory of concentrated electrolytes to describe charge-charge correlations beyond the DH theory. We review the theories of electrolytes that can transition from the DH limit to concentrations where charge correlations dominate, giving rise to underscreening and the associated Kirkwood Transitions (KTs).

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions.

The prediction of the structural and thermodynamic properties of electrolyte solutions is critical for a huge range of practical situations where these solutions play a vital role. Theoretical models, such as the continuum solvent model, attempt to explain the behavior of solutions using a coarse-grained description of the interactions of species in the solution, whereas molecular simulations aim to directly compute the behavior of the solution, including the interactions between all ions and molecules in the system. Both methods have limitations: theoretical models are generally less accurate because they rely on assumptions, while molecular simulations require significant computational resources, particularly if higher accuracy is desired.

The Potential of Neural Network Potentials.

In the next half-century, physical chemistry will likely undergo a profound transformation, driven predominantly by the combination of recent advances in quantum chemistry and machine learning (ML). Specifically, equivariant neural network potentials (NNPs) are a breakthrough new tool that are already enabling us to simulate systems at the molecular scale with unprecedented accuracy and speed, relying on nothing but fundamental physical laws. The continued development of this approach will realize Paul Dirac's 80-year-old vision of using quantum mechanics to unify physics with chemistry and providing invaluable tools for understanding materials science, biology, earth sciences, and beyond.

Understanding the Electrochemical Extraction of Lithium from Ultradilute Solutions.

The electrochemical extraction of lithium (Li) from aqueous sources using electrochemical means is a promising direct Li extraction technology. However, to this date, most electrochemical Li extraction studies are confined to Li-rich brine, neglecting the practical and existing Li-lean resources, with their overall extraction behaviors currently not fully understood. More still, the effect of elevated sodium (Na) concentrations typically found in most Li-lean water sources on Li extraction is unclear.