Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

High-entropy materials, for both complexity in structure and superiority in performance, have
been widely confirmed to be one possible kind of advanced electrocatalyst. Significant …

The technology of steam reforming of bioethanol has drawn great attention to green
hydrogen production. However, catalyst deactivation has always been a significant obstacle …

Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

Deep neural network (DNN) potentials have recently gained popularity in computer
simulations of a wide range of molecular systems, from liquids to materials. In this study, we …

The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …

The many-body expansion is a fragment-based approach to large-scale quantum chemistry
that partitions a single monolithic calculation into manageable subsystems. This technique is …

Inefficient electron transfer is a key bottleneck for anaerobic digestion (AD), which often
leads to system instability. Here, we propose for the first time a new strategy to solve the …

While in principle exact, Kohn–Sham density functional theory—the workhorse of
computational chemistry—must rely on approximations for the exchange–correlation …

Density functional simulations of condensed phase water are typically inaccurate, due to the
inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN …