Pure and Applied Chemistry, Год журнала: 2025, Номер unknown
Опубликована: Май 23, 2025
Abstract For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from the past fifteen years in which successfully predicted structures, reaction mechanisms, and material properties before confirmation. By spanning fields such as bioinorganic chemistry, materials science, catalysis, quantum transport, these case studies illustrate how chemical methods have become essential for multidisciplinary sciences. The impact of predictions across disciplines shows indispensable role guiding experiments driving scientific discovery.
Язык: Английский