Computational Insights into Small Molecule Activation

Dear Colleagues,

Over the past decades, chemists have dedicated great efforts to promoting the activation of small molecules (such as H₂O, H_2, N₂, O₂, CO₂, N₂O, H₂O₂, CH₄, and other C2/C3 organic compounds) to pursue high-value chemical feedstocks and to obtain new energy resources. Chemical catalysis, electrocatalysis and photocatalysis performed with inorganic and organometallic complexes have demonstrated their superior merits in the activation of small molecules, and computational investigations have strengthened their advantages by providing significant and fundamental understanding. Grand challenges still exist in breaking the strong chemical bonds of small molecules, which limit the practical implementation of the catalytic system. Interpretation of experimental observations, understanding of reaction mechanisms, identification of active species, explanation of the deactivation of catalysts, and the design of catalysts have been promoted by computational approaches. Studies from density functional theory, ab initio modeling, data science, and artificial intelligence have been demonstrated as the non-negligible components to establish the novel catalytic systems for the activation of small molecules.

This Special Issue “Computational Insights into Small Molecule Activation” covers, but is not limited to, high-quality research papers and review articles that report the advances, developments, and challenges in the activation of small molecules, and especially the computational interpretations of catalytic mechanisms and the reasonable design of catalysts. Both homogeneous and heterogeneous catalysis with inorganic and organometallic complexes are welcome.

Dr. Guangchao Liang
Prof. Dr. Charles Edwin Webster
Guest Editors

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