The rapid advancement of high‐performance computing and artificial intelligence
technology has opened up novel avenues for the development of various metal …

Heterogeneous catalysis remains at the core of various bulk chemical manufacturing and
energy conversion processes, and its revolution necessitates the hunt for new materials with …

We apply the machine learning (ML) tool to calculate the Gibbs free energy (Δ G) of reaction
intermediates rapidly and accurately as a guide for designing porphyrin-and graphene …

High entropy alloys (HEAs) are a highly promising class of materials for electrocatalysis as
their unique active site distributions break the scaling relations that limit the activity of …

Electrochemical reduction of CO 2 to formic acid (HCOOH) can contribute to the renewable
energy transition as a liquid carrier of renewably hydrogen. Here, we investigated the …

Abstract Brønsted‐Evans‐Polanyi (BEP) relationships, ie, a linear scaling between reaction
and activation energies, lie at the core of computational design of heterogeneous catalysts …

Photothermal therapy (PTT) is a minimally invasive and promisingly effective strategy for
thermal ablation of tumors. There is an urgent need for the development of ideal organic …

Modern heterogeneous catalysis has benefitted immensely from computational predictions
of catalyst structure and its evolution under reaction conditions, first-principles mechanistic …

Fructooligosaccharides (FOS) separation and purification are crucial for industrial
applications where adsorption methods are widely used. However, some specific process …

Calculating activation energies of chemical reactions for large reaction networks is
computationally demanding. Traditional Brønsted-Evans-Polanyi (BEP) relationships are …