Virtual computational chemistry teaching laboratories – hands-on at a distance

Kobayashi, Rika; Goumans, T. P. M.; Carstensen, N. Ole; Soini, Thomas M.; Marzari, Nicola; Timrov, Iurii; Poncé, Samuel; Linscott, Edward; Sewell, Christopher J.; Pizzi, Giovanni; Ramirez, Francisco; Bercx, Marnik; Huber, Sebastiaan P.; Adorf, Carl S.; Talirz, Leopold

doi:10.33774/chemrxiv-2021-vsd4j-v3

Cited by 6 publications

(7 citation statements)

References 10 publications

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“…In this work, we will show that free and open source software (FOSS) can be used in the context of the BYOD paradigm to achieve computational chemistry for the masses, all the while democratizing science by tearing down established power structures and barriers for research and education. (Inroads into BYOD in the context of virtual laboratories have also been recently discussed by Kobayashi et al 24 )…”

Section: Introductionmentioning

confidence: 87%

Free and open source software for computational chemistry education

Lehtola

Karttunen

2022

WIREs Comput Mol Sci

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After decades of waiting, computational chemistry for the masses is finally here. Our brief review on free and open source software (FOSS) packages points out the existence of software offering a wide range of functionality, all the way from approximate semiempirical calculations with tight-binding density functional theory to sophisticated ab initio wave function methods such as coupled-cluster theory, covering both molecular and solid-state systems. Combined with the remarkable increase in the computing power of personal devices, which now rivals that of the fastest supercomputers in the world in the 1990s, we demonstrate that a decentralized model for teaching computational chemistry is now possible thanks to FOSS packages, enabling students to perform reasonable modeling on their own computing devices in the bring your own device (BYOD) scheme. FOSS software can be made trivially simple to install and keep up to date, eliminating the need for departmental support, and also enables comprehensive teaching strategies, as various algorithms' actual implementations can be used in teaching. We exemplify what kinds of calculations are feasible with four FOSS electronic structure programs, assuming only extremely modest computational resources, to illustrate how FOSS packages enable decentralized approaches to computational chemistry education within the BYOD scheme. FOSS also has further benefits driving its adoption: the open access to the source code of FOSS packages democratizes the science of computational chemistry, and FOSS packages can be used without limitation also beyond education, in academic and industrial applications, for example.

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Section: Introductionmentioning

confidence: 87%

Free and open source software for computational chemistry education

Lehtola

Karttunen

2022

WIREs Comput Mol Sci

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“…However, the integration of computational chemistry in undergraduate teaching is hampered by a lack of user-friendly and easily accessible software/hardware environments and instructors with adequate training. 47,56 The eChem project is designed to break these barriers.…”

Section: Designing a Course Module Or Workhopmentioning

confidence: 99%

eChem: A notebook exploration of quantum chemistry

Fransson

Delcey

Brumboiu

et al. 2023

Preprint

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The eChem project features an e-book published as a web page https://doi.org/10.30746/978-91-988114-0-7), collecting a repository of Jupyter notebooks developed for the dual purpose of explaining and exploring the theory underlying computational chemistry in a highly interactive manner as well as providing a tutorial-based presentation of the complex workflows needed to simulate embedded molecular systems of real biochemical and/or technical interest. For students ranging from beginners to advanced users, the eChem book is well suited for self-directed learning, but workshops led by experienced instructors and targeting student bodies with specific needs and interests can readily be formed from its components. This has been done by using eChem as the base for a workshop directed towards graduate students learning the theory and practises of quantum chemistry, resulting in very positive assessment of the interactive nature of this framework. The members of the eChem team are engaged in both education and research and as a mirroring activity, we develop the open-source software upon which this e-book is predominantly based. The overarching vision and goal of our work is to provide a science- and education-enabling software platform for quantum molecular modeling on contemporary and future high-performance computing systems, and to document the resulting development and workflows in the eChem book.

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“…68,69 In addition, Kobayashi et al from the Australian National University demonstrated through a remote and hands-on computational chemistry course that virtual delivery of "dry" laboratories shows promise of effective engagement but is very technology-dependent. 33 Another facet of computer-based learning is data analysis laboratories, which give students the opportunity to gain hands-on experience with characterization, data processing, and interpretation techniques. Data analysis can easily be completed at home by providing students with raw data; although in some cases, it requires an online training component to make students more familiar with the analysis software (e.g., MestReNova, ChemDraw), data interpretation, and/or structure elucidation.…”

Section: Video-based Laboratoriesmentioning

confidence: 99%

“…Virtual Lab Strategies with Associated Main Concepts Covered, Assessment Methods Used, and the Level and Domain a,b 29,30,32,33,45,75,8898 …”

mentioning

confidence: 99%

Reassessing Undergraduate Polymer Chemistry Laboratory Experiments for Virtual Learning Environments

et al. 2022

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Chemistry laboratory experiments are invaluable to students’ acquisition of necessary synthetic, analytical, and instrumental skills during their undergraduate studies. However, the COVID-19 pandemic rendered face-to-face (f2f), in-person teaching laboratory experiences impossible from late 2019–2020 and forced educators to rapidly develop new solutions to deliver chemistry laboratory education remotely. Unfortunately, achieving learning and teaching objectives to the same caliber of in-person experiments is very difficult through distance learning. To overcome these hurdles, educators have generated many virtual and remote learning options for not only foundational chemistry courses but also laboratory experiments. Although the pandemic challenged high-level chemistry education, it has also created an opportunity for both students and educators to be more cognizant of virtual learning opportunities and their potential benefits within chemistry curriculum. Irrespective of COVID-19, virtual learning techniques, especially virtual lab experiments, can complement f2f laboratories and offer a cost-efficient, safe, and environmentally sustainable alternative to their in-person counterparts. Implementation of virtual and distance learning techniques—including kitchen chemistry and at-home laboratories, prerecorded videos, live-stream video conferencing, digital lab environment, virtual and augmented reality, and others—can provide a wide-ranging venue to teach chemistry laboratories effectively and encourage diversity and inclusivity in the field. Despite their relevance to real-world applications and potential to expand upon fundamental chemical principles, polymer lab experiments are underrepresented in the virtual platform. Polymer chemistry education can help prepare students for industrial and academic positions. The impacts of polymers in our daily life can also promote students’ interests in science and scientific research. Hence, the translation of polymer lab experiments into virtual settings improves the accessibility of polymer chemistry education. Herein, we assess polymer experiments in the emergence of virtual learning environments and provide suggestions for further incorporation of effective polymer teaching and learning techniques into virtual settings.

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Virtual computational chemistry teaching laboratories – hands-on at a distance

Cited by 6 publications

References 10 publications

Free and open source software for computational chemistry education

Free and open source software for computational chemistry education

eChem: A notebook exploration of quantum chemistry

Reassessing Undergraduate Polymer Chemistry Laboratory Experiments for Virtual Learning Environments

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