This authored monograph serves as an essential introduction and fundamental guide to numerical simulations of acoustic cavitation and sonochemistry. It covers a wide range of cutting-edge computational sonochemistry research, providing insights into the mechanisms of the sonochemical process in homogenous aqueous solutions. The computational aspects discussed include pyrolysis, radical generation within collapsing bubbles, number density determination, and pollutant oxidation. Additionally, the book explores the impacts of various phenomena occurring during acoustic bubble oscillation, such as heat and mass transfer, reaction heat, radical generation, and diffusion. It offers detailed insights into the different phenomena affecting acoustic cavitation and its chemical effects, while it also advances the understanding of the use of single-bubble sonochemistry computation for characterizing multi-bubble systems in an aqueous medium. The book is a valuable resource for students, researchers, academics, and professionals interested in sonochemistry, particularly the chemical and physical impacts of sonication in aqueous homogeneous systems.