Chemical Society Reviews最新文献

The theoretical design of highly efficient, low roll-off and full-color emission organic materials is of great interest, although there are great challenges due to the limitations of the present-day methodology. In this review, we present progress achieved in our group on the theoretical and computational investigation for the structure–property relationships and screening strategy for organic fluorescent molecules, selection of thermally activated delayed fluorescence (TADF) and multi-resonance TADF (MR-TADF) molecules for optically and electrically pumped lasing application, and high-throughput virtual screening of phosphorescent organometallic complexes. We combined a quantum chemistry method with the molecular representation learning model Uni-Mol and rate theory-based molecular material property prediction package (MOMAP) developed in our group. Finally, we outline the limitation of current computational protocols and the future directions for organic luminescent materials.

The self-assembly of π-conjugated molecules offers a promising route for designing advanced functional materials with tailored optical and electronic properties. Owing to their nature, organic π-conjugated scaffolds spontaneously assemble by π–π stacking, while the introduction of hydrogen-bonding (H-bonding) interactions in these systems has emerged as a key strategy to gain control over self-assembly processes and the resulting supramolecular assemblies. H-bonding provides both specificity and directionality in non-covalent interactions, facilitating the formation of well-ordered and stable structures, such as supramolecular polymers. This review examines recent advances in design strategies that leverage H-bonding chromophores to fine-tune self-assembly behavior in solution, discussing the impact of monomer design and the experimental conditions on molecular packing and the morphologies of the resulting assemblies. Along with the thermodynamic advantages of H-bonding, its impact on self-assembly kinetics is also discussed, highlighting phenomena such as pathway complexity and related concepts like living supramolecular polymerization, secondary nucleation and supramolecular polymorphism. By providing a comprehensive overview of the current state of the field, this work aims to guide future research efforts toward the rational design of hierarchically ordered π-conjugated supramolecular materials.

Increasing attention on sustainable energy and the environment, particularly in areas like the greenhouse effect, green remediation, and green energy, has led to substantial research into the turnover of gas-phase molecules such as carbon dioxide, oxygen, and hydrogen. For gas-involved heterogeneous reactions, a “gas–liquid–solid” triple-phase catalysis system is essential to facilitate industrial-scale production and maintain continuous flow flexibility. In this system, the solid phase functions as either a catalyst or an electron conductor, while the liquid phase serves as a storage medium for products from gas molecule reactions or as an ionic conductor for charge balance. However, achieving a stable triple-phase interface remains challenging, posing obstacles to long-term operational performance and widespread industrial adoption. In this review, we outline the evolutionary path, fundamental principles, recent optimization strategies, and advanced in situ characterization in triple-phase catalysis research. We also explore typical environmental applications of triple-phase catalysis, such as air treatment, waste management, hydrogen evolution, CO₂ reduction, and oxygen reduction, focusing on their mechanisms, architecture optimization, and influential factors. Finally, we discuss future directions in triple-phase catalysis to deepen process understanding, enhance performance, and reduce costs. This review aims to inspire and guide future research in triple-phase catalysis for more sustainable energy and environmental applications.

With the expanding application of hydrogels in the biomedical filed, tissue-adhesive hydrogels (TAHs) have emerged as a critical focus of research. Unlike conventional adhesives, achieving effective tissue adhesion requires a sophisticated strategy that addresses the challenges posed by the complex biological microenvironment. Critical considerations in hydrogel design include the dynamic wet environment in vivo, spatiotemporally controlled adhesion, and asymmetric interfacial interactions. These properties cannot be attained through universal solutions but require customized design frameworks integrating multi-scale engineering principles. Recent advances have systematically optimized hydrogel adhesion through integrating multi-scale design principles: microscale mechanisms of physical/chemical interactions, molecular-scale modifications such as hydrophobic chain segments and topological entanglements, and macroscale structural patterning. Driven by advancements in polymer science, materials science, and biomedical engineering, the development of TAHs has evolved from single-function adhesion enhancement to the rational design of multifunctional bioactive adhesive systems with programmable adhesion across multiple dimensions. This review provides a comprehensive overview of current advancements in TAHs, identifies key challenges in clinical translation, and proposes future directions to bridge fundamental discoveries with practical biomedical applications.

Research into single-molecule magnetism lies at the nexus of challenging synthetic chemistry, spin physics and ab initio quantum chemistry. There are no “one-size-fits-all” textbooks and as such it can be challenging for beginners to navigate the intersection of these fields. This tutorial review is intended as a primer for preparation and interpretation of ab initio calculations of lanthanide single-molecule magnets, with a specific focus on using the OpenMolcas program.