The cover image is based on the Advanced Review Current advances in ligand‐based target prediction by Su‐Qing Yang et al., https://doi.org/10.1002/wcms.1504

Atomistic modeling and understanding of electrified interfaces is challenges and requires a panoply of complementary techniques, from density functional theory to molecular mechanics and continuum theorieands up to meso‐scale models for mass‐transfer.

The nonperturbative hierarchical equations of motion (HEOM) approach provides an effective method in simulating the excitation energy transfer (EET) dynamics and related spectroscopic phenomena in photosynthetic light‐harvesting complexes. Important insights into EET pathways, effects of quantum delocalization, and quantum coherence on the EET dynamics are obtained through such studies.

Isodesmic‐type reactions provide a means to obtain accurate thermochemical quantities for large systems using low‐cost computational chemistry methods. The ease of applying these reaction schemes is further enhanced by the connectivity‐based hierarchy, which automates the process.