Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions

Kuroki, Nahoko; Mochizuki, Yuji; Mori, Hirotoshi

doi:10.1021/acs.jchemed.2c00837

Cited by 8 publications

(7 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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%

A Computational Chemistry Course for Teachers: From Research Laboratories to High-School Chemistry Teaching

Traube,

Blonder

2023

J. Chem. Educ.

View full text Add to dashboard Cite

Computational chemistry (CC) is an important and essential area within chemical sciences. Over the years, CC has developed rapidly and played a significant role in chemistry research. In addition to the centrality of CC in the chemical sciences, teachers and students should be exposed to contemporary research for many reasons. These reasons include elevating student motivation to study science and engineering and increasing student interest in scientifically oriented careers. For teachers, contemporary research can trigger their professional development and keep them up to date with current research in their teaching field. However, the integration of CC tools within chemistry education can be challenging for both teachers and students. Here we describe a course on CC for high-school teachers. The goal was to introduce the teachers to contemporary CC contents and tools and motivate them to utilize their knowledge in the teaching of chemistry. We describe the course structure and contents that included lectures, hands-on workshop exercises, and assignments. The rationale behind each part of the course is detailed and the workshop instructions that were conducted using the free Avogadro software are completely presented in the Supporting Information. The course evaluation indicated that teachers improved their contemporary CC content knowledge and were satisfied with how the course contributed to their chemistry teaching.

show abstract

Section: Integrating CC Into Chemistry Educationmentioning

confidence: 99%

A Computational Chemistry Course for Teachers: From Research Laboratories to High-School Chemistry Teaching

Traube,

Blonder

2023

J. Chem. Educ.

View full text Add to dashboard Cite

show abstract

“…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%

Integrating Computational Data Science in University Curriculum for the New Generation of Scientists

Nayar.

Sunil

2023

Higher Education for the Future

View full text Add to dashboard Cite

Integration of computational data science (CDS) into the university curriculum offers several advantages for students, faculty and the institution. This article discusses the benefits to students of introducing CDS into the university curriculum with a focus on developing skills in cheminformatics, data analysis, structure–activity relationships, modelling and simulation. Moreover, CDS can enable students to engage with complex chemical and toxicological data in new and dynamic ways, helping them to develop a more nuanced understanding of the potential hazards and risks associated with different chemicals and substances. On the other hand, it can foster greater collaboration between students and faculty and with external partners in industry and government. This can lead to the development of more effective and efficient toxicological testing methods and tools to screen chemicals for potential hazards and aid the development of environmentally friendly chemicals. Overall, the integration of CDS into the university curriculum will help prepare the next generation of scientists giving them a competitive edge to make considerable contributions to green chemistry, designing safer chemicals and non-animal testing methods. It will enable them to tackle modern challenges facing society including identifying safer and more sustainable chemicals and predicting the health and environmental impacts of novel chemical substances.

show abstract

“…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%

Dynamics of a Free Particle Using Classical Computing and Quantum Computing: Introducing Quantum Computing to Chemistry Students

Bhattacharya,

Dasgupta,

Paine

2024

J. Chem. Educ.

View full text Add to dashboard Cite

In this paper, we present a computational chemistry project that demonstrates the quantum dynamics of a free particle, using both classical and quantum computing algorithms. This project can be used in a computational quantum chemistry course in which the instructor introduces quantum computing. Students write their own programs to simulate the simplest example of quantum dynamics by using both classical and quantum computing algorithms. Through this article, it is expected that students of chemistry will get a good introduction to the emerging field of quantum chemistry on a quantum computer.

show abstract

Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions

Cited by 8 publications

References 52 publications

A Computational Chemistry Course for Teachers: From Research Laboratories to High-School Chemistry Teaching

A Computational Chemistry Course for Teachers: From Research Laboratories to High-School Chemistry Teaching

Integrating Computational Data Science in University Curriculum for the New Generation of Scientists

Dynamics of a Free Particle Using Classical Computing and Quantum Computing: Introducing Quantum Computing to Chemistry Students

Contact Info

Product

Resources

About