Molecular Modeling and Computational Chemistry at Humboldt State University

Paselk, Richard A.; Zoellner, Robert W.

doi:10.1021/ed079p1192

Cited by 17 publications

(13 citation statements)

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“…These contents are necessary for selecting and effectively applying CC tools and performing an insightful analysis of the results. A review of literature integrating CC into the Chemistry Curriculum constitutes a valuable reference base from which to orient pre-service chemistry teachers' education (Jones, 2001;Paselk and Zoellner, 2002;Cody and Wiser, 2003;Feller, et al, 2004;Jones, et al, 2005;Tsai, 2007;Sendlinger, et al, 2008;Metz and Sendlinger, 2009;Olvera B. C. and A., 2009;Sendlinger and Metz, 2010;Akaygun and Jones, 2013;Jones, 2013;Levy, 2013;Kelly, 2014;Ochterski, 2014…”

Section: Pedagogical Possibilities Behind Educational Computational Chemistrymentioning

confidence: 99%

“…The majority of studies reported in the literature over the last decade have focused on incorporating CC courses or CC tools into scientific education at the undergraduate or postgraduate level (see the summary from Appendix 1). In this regard, some of these studies highlight the use of CC tools to promote learning of chemistry at introductory college-level courses (Jones, 2001;Paselk and Zoellner, 2002;Cody and Wiser, 2003;Feller, et al, 2004). However, despite the summarised potential benefits of CC tools for teaching and learning chemistry and the advances achieved through its use into scientific research, we have not found studies documenting the integration of CC tools, e.g., authentic Research-Grade Computational Chemistry Software (RGCCS), into pre-service chemistry teacher education.…”

Section: Introductionmentioning

confidence: 97%

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Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Rodríguez-Becerra

Cáceres-Jensen

Díaz

et al. 2020

Chem. Educ. Res. Pract.

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The purpose of this descriptive case study was to develop pre-service chemistry teachers’ Technological Pedagogical Science Knowledge (TPASK) through novel computational chemistry modules. The study consisted of two phases starting with designing a computational chemistry based learning environment followed by a case study where students’ perceptions towards educational computational chemistry were explored. First, we designed an authentic research-based chemistry learning module that supported problem-based learning through the utilisation of computational chemistry methods suitable for pre-service chemistry education. The objective of the learning module was to promote learning of specific chemistry knowledge and development of scientific skills. Systematic design decisions were made through the TPASK framework. The learning module was designed for a third-year physical chemistry course taken by pre-service chemistry teachers in Chile. After the design phase, the learning module was implemented in a course, and students’ perceptions were gathered using semi-structured group interviews. The sample consisted of 22 pre-service chemistry teachers. Data were analysed through qualitative content analysis using the same TPASK framework employed in the learning module design. Based on our findings, pre-service chemistry teachers first acquired Technological Scientific Knowledge (TSK) and then developed some elements of their TPASK. Besides, they highly appreciated the combination of student-centred problem-based learning and the use of computational chemistry tools. Students felt the educational computational learning environment supported their own knowledge acquisition and expressed an interest in applying similar learning environments in their future teaching careers. This case study demonstrates that learning through authentic real-world problems using educational computational methods offers great potential in supporting pre-service teachers’ instruction in the science of chemistry and pedagogy. For further research in the TPASK framework, we propose there would be significant benefit from developing new learning environments of this nature and evaluating their utility in pre-service and in-service chemistry teacher's education.

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Section: Pedagogical Possibilities Behind Educational Computational Chemistrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 97%

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Rodríguez-Becerra

Cáceres-Jensen

Díaz

et al. 2020

Chem. Educ. Res. Pract.

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“…Introduction and demonstrate of various molecular simulation techniques in the classroom are reported in various articles. (Paselk and Zoellner, 2002, Whisnant et al, 2000, Taylor and Feller, 2002, Cramer et al, 2001 We propose here use of basic student friendly molecular modeling tools in classroom teachings and laboratory practices. Engineering students understand the Newtonian Mechanics very well and, therefore, Molecular Dynamics (MD) is an apt part of molecular modelling approach in getting the students involved in their own learning by doing the simulations.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics: A Tool for Undergraduate Engineering Students to Transform Their Understanding of Chemistry at Molecular Level

Singh¹,

Gaikar²

2016

Journal of Engineering Education Transformations

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Molecular dynamics is a valuable tool in the field of chemistry that can be introduced as part of curriculum for engineering students at undergraduate (UG) level for better understanding of chemistry. Particularly engineering UG students have difficulty in understanding chemistry in terms of the molecular structures. Newtonian mechanics on the other hand is easily understood by the students pursuing engineering. Molecular dynamics, the branch of computational chemistry therefore can help these students to understand chemistry better if students also interpret the data and images produced by MD simulation. This case study describes the use of GROMACS, an open source code and visualizing packages like CHIMERA and VMD as a tool to perform MD simulations, which successfully reformed the approach of undergraduate students towards chemistry. The Molecular dynamics workshop was conducted for undergraduate students during summer vacation of 2015 to emphasize on conceptual understanding of chemistry and physics, using real life examples of mass transfer of compounds from one phase to another phase. This exercise encouraged the participating students to initiate their own learning in the field of molecular modeling.

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“…First reported in the organic chemistry curriculum over 20 years ago, its use has continued to expand due to its pedagogical utility, its increasingly frequent application in research, and increasing instructor familiarity. A few institutions have integrated computational chemistry into their curricula, and numerous reports describe applications to specific chemical concepts or to augment laboratory exercises. − Many of these reports use commercially available programs . Inexpensive or free programs such as GAMESS , can be used at institutions lacking funds for computational software, along with free front-end interface software, such as WebMO or ChemCompute, that simplifies building and running jobs for the user.…”

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confidence: 99%

Access to Computational Chemistry for Community Colleges via WebMO

Zdanovskaia

Schwarz

Habib³

et al. 2018

J. Chem. Educ.

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The use of computational molecular modeling to enhance the teaching of chemical concepts is becoming commonplace. Incorporation of this technique into the curriculum, however, typically requires financial investment. This reality poses a problem for institutions where funding and associated resources are scarce and has a potential negative impact on student learning. To address this situation, a free, universally accessible web resource designed to make computational chemistry available to community colleges and similar institutions that lack sufficient resources or expertise to design their own computational modules is presented. The website enables students to view, manipulate, and analyze Gaussian 09 outputs of organic molecules in the front-end user interface WebMO. The associated exercises guide students through key concepts in understanding the structure, bonding, and reactivity of organic molecules. The website and exercises have been used at two different two-year institutions as part of their second-semester organic chemistry courses.

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Molecular Modeling and Computational Chemistry at Humboldt State University

Cited by 17 publications

References 0 publications

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Developing technological pedagogical science knowledge through educational computational chemistry: a case study of pre-service chemistry teachers’ perceptions

Molecular Dynamics: A Tool for Undergraduate Engineering Students to Transform Their Understanding of Chemistry at Molecular Level

Access to Computational Chemistry for Community Colleges via WebMO

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