Theory and Simulation of Complex Systems

Autonomous reaction discovery using ab initio nanoreactor dynamics in combination with periodic density functional…

The reactivity of four-membered carbocycle mechanophores, such as cyclobutane (CB), cyclobutene (CBE), and…

Plasmon resonance coupling is a strongly distance-dependent phenomenon that also critically depends on the spatial…

Besides long established thermal and photochemical activation of chemical reactivity, mechanical forces emerged as a…