Molecular and Materials Design

The concept of the potential energy landscape (PEL) plays a pivotal role in understanding microscopic patterns and meticulous engineering of novel chemical structures. This succinct book examines the historical evolution of the PEL concept and its diverse applications in materials design. The account for the available theoretical algorithms is accompanied by a critical discussion, highlighting relevant modern research endeavors, such as fine-tuning electrolyte structural and transport properties, improving the capacities and decreasing the costs of gas scavengers, and producing more sustainable designs of energy-storage devices. Specific applications of the PEL for systematizing molecular design endeavors are discussed. The monograph represents an indispensable introduction to modern in-silico materials design and molecular design for graduate students and experimentalists performing across chemistry and physics.