The design principles of metallo-organic assembly reactions have facilitated access to
hundreds of coordination cages of varying size and shape. Many of these assemblies …

Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

Plasma, the fourth and most pervasive state of matter in the visible universe, is a fascinating
medium that is connected to the beginning of our universe itself. Man-made plasmas are at …

Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific
functions. Theoretical models of them, which aim at describing, understanding, and …

Recent advances in machine-learning interatomic potentials have enabled the efficient
modeling of complex atomistic systems with an accuracy that is comparable to that of …

Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …

Plastics are highly durable and widely used materials. Current methodologies of plastic
degradation, elimination, and recycling are flawed. In recent years, biodegradation (the …

Understanding the molecular basis for controlled H2O2 activation is of fundamental
importance for peroxide-driven catalysis by metalloenzymes. In addition to O2 activation in …

While QM/MM studies of enzymatic reactions are widely used in computational chemistry,
the results of such studies are subject to numerous sources of uncertainty, and the effect of …

Abstract Enzymes offering chemo-, regio-, and stereoselectivity enable the asymmetric
synthesis of high-value chiral molecules. Unfortunately, the drawback that naturally …