Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges

The constant development of computer systems and infrastructure has allowed computational chemistry to become an important component of environmental chemistry research. In the past decade, the application of quantum and classical mechanical calculations to model and understand environmental systems has increased exponentially. In this review, we highlight various applications of computational chemistry techniques in areas of environmental chemistry research (e.g., wastewater/air treatment, sensing, biodegradation). We briefly describe each computational approach, starting with quantum chemistry principle methods followed by molecular mechanics (MM), molecular dynamics (MD), and hybrid QM/MM methods. The recent introduction of artificial intelligence and machine learning techniques and their potential to disrupt the field are also discussed. Challenges and current and future directions to address them are presented.