This tutorial review describes how recent quantum chemical calculations and non-adiabatic moleculardynamics simulations have provided valuable guidelines and insights for the design of morepowerful synthetic rotary molecular motors. Following a brief overview of the various types ofrotary motors synthesized to date, we present computationally identified steric and electronicapproaches to significantly reduce the free-energy barriers of the critical thermal isomerizationsteps of chiral overcrowded alkenes, a main class of motors whose potential for many differentkinds of applications is well documented. Furthermore, we describe how computational researchin this field has provided new motor designs that differ from overcrowded alkenes by either (1)completing a full 3608 rotation through fewer steps, (2) exhibiting more efficient photochemicalsteps, or (3) requiring fewer chiral features for their function, including a design that even in theabsence of a stereocenter achieves unidirectional rotary motion from two Z/E photoisomerizationsalone.