Metal-organic frameworks (MOFs) have emerged as a new family of nanoporous materials. With an enormous choice of inorganic/organic building blocks, MOFs possess a wide range of surface area, pore size, and functionality and, thus, have been considered versatile materials for many potential applications. This book presents a broad collection of recent modeling studies in the field of MOFs toward potential engineering applications, such as gas storage/separation, carbon capture, catalysis, water purification, and drug delivery.