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

Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

Charge decomposition analysis (CDA) is an important method to study charge transfer
problems in depths. In this paper, we introduced CDA method, elucidated the issues that …

Covalent organic frameworks (COFs) represent an emerging class of organic photocatalysts.
However, their complicated structures lead to indeterminacy about photocatalytic active sites …

H2O2 is a significant chemical widely utilized in the environmental and industrial fields, with
growing global demand. Without sacrificial agents, simultaneous photocatalyzed H2O2 …

The platinum-catalysed hydrogen evolution reaction (HER) generally shows poorer kinetics
in alkaline electrolyte and represents a key challenge for alkaline water electrolysis. In the …

The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …

Enantioselective redox transformations typically rely on costly transition metals as catalysts
and often stoichiometric amounts of chemical redox agents as well. Electrocatalysis …

Metal-metal bonding interactions can engender outstanding magnetic properties in bulk
materials and molecules, and examples abound for the transition metals. Extending this …

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics
simulations using machine learning potentials known as Deep Potential (DP) models. This …