This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Deep understanding of the inherent luminescence mechanism is essential for the
development of aggregation‐induced emission (AIE) materials and applications. We first …

Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …

Develo** synthetically useful enzymatic reactions that are not known in biochemistry and
organic chemistry is an important challenge in biocatalysis. Through the synergistic merger …

P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

Lithium metal batteries are capable of pushing cell energy densities beyond what is
currently achievable with commercial Li-ion cells and are the ideal technology for supplying …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

The role of chirality in determining the spin dynamics of photoinduced electron transfer in
donor-acceptor molecules remains an open question. Although chirality-induced spin …

Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Machine learning enables computers to address problems by learning from data. Deep
learning is a type of machine learning that uses a hierarchical recombination of features to …