The formation and growth of molecular clusters in the atmosphere drive the gas-to-particle conversion process known as new particle formation (NPF). These aerosols contribute to a net cooling effect on the Earth. Almost 50% of newly formed aerosols act as cloud condensation nuclei (CCN), enhancing cloud formation and the albedo effect. Additionally, due to their tiny size, aerosols can transport various molecules, viruses, and bacteria deeply into the respiratory system, posing health risks. While the exact chemical species relevant to aerosol formation mechanisms are poorly understood, many studies present insight into the most relevant components, such as sulfuric acid, ammonia, dimethylamine, and various oxidation products of volatile organic compounds. Other studies have employed computational quantum chemistry (QC) and modeling to investigate the first crucial steps of formation mechanisms; molecular cluster formation. One of the main paths is through stable inorganic acid-base salts. Accurate QC methods are required to capture the chemistry of common acid-base clusters, which are stabilized by proton transfer; a bond-breaking/-formation reaction. However, these methods are computationally expensive and scale significantly with molecular size, which often limits computational studies to small clusters, typically with less than 10 molecules. To overcome the computational limitation while maintaining accuracy, alternative approaches for future practical research are needed.