Abstract of the talk// With the increasing demand for resources in modern society and the impacts of climate change, there is a growing need for innovative and environmentally friendly solutions. Achieving sustainability in chemistry and materials science is crucial for enhancing human well-being and reducing energy consumption. In this context, solvents and their effects play a vital role in daily life, various chemical processes, as well as many research fields. This talk focuses on understanding tunable classes of solvents, such as deep eutectic solvents (DES) and ionic liquids (IL), and developing new computational techniques like Hybrid Monte Carlo. These efforts aim to advance the overarching goal of sustainability in chemistry.