Efficient electrocatalysts are crucial for hydrogen generation from electrolyzing water.
Nevertheless, the conventional" trial and error" method for producing advanced …

Porous organic frameworks (POFs) have become a highly sought-after research domain that
offers a promising avenue for developing cutting-edge nanostructured materials, both in …

Single-site catalysts (SSCs) achieve a high catalytic performance through atomically
dispersed active sites. A challenge facing the development of SSCs is aggregation of active …

Chiral ligands are important components in asymmetric homogeneous catalysis, but their
synthesis and screening can be both time-consuming and resource-intensive. Data-driven …

Metal–organic frameworks (MOFs) have settled in the scientific community over the last
decades as versatile materials with several applications. Among those, zeolitic imidazolate …

Extensive trial and error in the variable space is the main cause of low efficiency and high
cost in material development. The experimental tasks can be reduced significantly in the …

Bayesian optimization (BO) is an efficient method for solving complex optimization problems,
including those in chemical research, where consequently it is gaining significant popularity …

The behavior of three Zn-alkyl-based MOFs, ZnGA (Zn-Glutarate), ZnAA (Zn-Adipate), and
ZAG-4 (Zinc Alky Gate), under hydrostatic compression has been investigated using first …

Surface organometallic chemistry has developed as an effective strategy for the rational
design and synthesis of well-defined, single-site Pt-based heterogeneous catalysts. Given …

The efficient treatment of strong correlation in molecules is the foremost challenge in the
accurate simulation of chemical systems at the quantum level. One of the most efficient …