Abstract: Theoretical chemistry delves into the essence of chemical reactions, and computational chemistry is widely recognized for its versatile applicability. Together, they significantly enhance interdisciplinary integration. This paper examines the use of these disciplines to foster interdisciplinary development within educational settings, particularly under the “Modernization of Chinese Education” initiative. It introduces a novel integration of cutting-edge lectures into graduate theoretical and computational chemistry course. This curriculum design seeks to dismantle cognitive barriers and break down information silos of students, fostering a comprehensive cognitive framework that connects specific points to a broader knowledge network, highlighting the integral role of theoretical and computational chemistry within the wider discipline of chemistry and other natural sciences. The paper details the top-level design and practical implementation of the “Theoretical and Computational Chemistry” course at Jilin University, showing an innovative teaching mode centered around “fundamental theory + specialized lectures + practical exercises”, to achieve an educational synergy described by the formula “1+1+1>3”. The study aims to provide referenceable insights and methodologies for enhancing theoretical and computational chemistry course at universities, aligning with the evolving demands of modern Chinese education.

Key words: Theoretical and computational chemistry course, Lecture mode, Graduate education, Educational reform, Modernization of Chinese education