2023
DOI: 10.1021/acs.jchemed.2c00837
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Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions

Abstract: In all fields of chemistry, it has become essential to use quantum chemical calculations and machine learning for explaining and predicting chemical phenomena. However, it is challenging to apply textbook knowledge to practical research. In this study, we developed teaching material based on computational chemistry to promote the integration of knowledge from all fields of chemistry, including organic, inorganic, and physical chemistry, to bridge the gap between classroom learning and chemistry research. This … Show more

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Cited by 8 publications
(7 citation statements)
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“…The teaching of CC has undergone numerous changes over the years. It has evolved from graduate computational chemistry and molecular modeling research to incorporating CC into the undergraduate chemistry curriculum. CC is a useful tool that can facilitate student learning of chemical concepts and their comprehension of chemical principles and phenomena. , One of the major applications of CC education and research is 3D molecular visualization (3DMV). Various free, widely available molecular visualization software programs have user-friendly graphical interfaces such as WebMO, IQmol, PyMol, Jmol, and Avogadro .…”
Section: Integrating CC Into Chemistry Educationmentioning
confidence: 99%
“…The teaching of CC has undergone numerous changes over the years. It has evolved from graduate computational chemistry and molecular modeling research to incorporating CC into the undergraduate chemistry curriculum. CC is a useful tool that can facilitate student learning of chemical concepts and their comprehension of chemical principles and phenomena. , One of the major applications of CC education and research is 3D molecular visualization (3DMV). Various free, widely available molecular visualization software programs have user-friendly graphical interfaces such as WebMO, IQmol, PyMol, Jmol, and Avogadro .…”
Section: Integrating CC Into Chemistry Educationmentioning
confidence: 99%
“…The development of computational thinking in a high school chemistry course has been described by Matsumoto and Cao (2017). Kuroki et al (2023) developed teaching material based on computational chemistry to promote the integration of knowledge from all fields of chemistry, including organic, inorganic and physical chemistry, to bridge the gap between classroom learning and chemistry research. In their paper, Reiter and House (1968) describe some of the methods and interesting results of teaching undergraduate chemistry students the basics of computer programming.…”
Section: Brief Historical Accountmentioning
confidence: 99%
“…With the advancements of computer technology, it has now become possible to explain and predict chemical properties using quantum chemical calculations in various fields, including organic, inorganic, and physical chemistry. This is why computational chemistry has become part of the chemistry undergraduate and graduate course curriculum. …”
Section: Introductionmentioning
confidence: 99%