Computational Modeling of Hydrogen Bonding in Water

Understanding the unique behavior of water requires looking closely at its hydrogen-bonding network at the quantum level. This text-only course guides you from the fundamental principles of molecular interactions to the computational simulation of extended aqueous systems. You will gain a solid theoretical foundation and learn how modern quantum chemistry methods model these complex molecular forces. What you'll learn: Understand the physical and quantum mechanical origins of hydrogen bonding in water; Explore molecular orbital theory and density functional theory as applied to aqueous systems; Analyze molecular dynamics simulations of liquid water and extended structures; Apply modern computational tools and basic scripting to evaluate hydrogen bond geometry and strength; Evaluate the role of cooperative effects in water clusters and bulk phases. The course begins with core chemical concepts and quantum definitions before progressing to electronic structure methods and molecular simulations of extended systems. You will study theoretical models through clear written explanations, mathematical formulations, and illustrative code snippets for data analysis. Designed for chemistry, physics, and engineering students new to computational chemistry, this course requires no advanced prior simulation experience. Start exploring the quantum world of water today.