Visualization Analysis of Covalent and Noncovalent Interactions in Real Space

Understanding the types and locations of interactions between atoms or molecules within a chemical system is a fundamental concern in chemistry. In the field of theoretical and computational chemistry, wavefunction analysis offers various methods based on functions defined in 3D real space, enabling the visual representation of both covalent and noncovalent interactions. These methods provide researchers with an intuitive understanding of molecular interactions and are gaining increasing attention. This review systematically introduces various widely adopted and distinctive visualization methods, such as the noncovalent interaction (NCI) method, the independent gradient model based on Hirshfeld partition of…