Chemistry Program Research Articles

Engaging chemistry teachers with inquiry/investigatory based experimental modules for undergraduate chemistry laboratory education

Abstract The experimental domain is central to chemistry education at undergraduate level. It is important that teachers teaching chemistry at this level are oriented with research informed approaches based on work done in chemistry education research. Currently, academic autonomy is being granted to various state colleges affiliated to university system in India and such an orientation is the need of the time. The chemistry group at HBCSE has been conducting capacity building workshops in the experimental domain for chemistry teachers as part of the National Initiative on Undergraduate Science (chemistry) programme. The primary aims are a) present hands-on experiences of experiments developed using inquiry/investigatory approaches and b) help teachers to reflect on related aspects of pedagogy, assessment and content. Often these experiments are selected from the existing lab manuals for teachers to witness how to adapt and modify experiments from their own lab manuals. This paper discusses examples, structure of workshops and feedback from participating teachers who are receptive to these alternative approaches. Conduct of such workshops in regular college set-ups can help teachers to reflect on the existing teaching-learning practices in conventional laboratories. In our opinion, the entire process is equally important to those individuals involved with similar activities globally.

AN ANALYSIS OF HIGH SCHOOL STUDENTS' LABORATORY SELF-EFFICACY BELIEFS AND PERCEPTIONS OF LABORATORY APPLICATIONS

Background: Chemistry is one of the least preferred courses and is considered an abstract and difficult branch of science by students. In order to make chemistry more meaningful and interesting, it is of great importance to do more laboratory activities and to relate chemistry to daily life. When designing chemistry programs, the skills that students need to develop should be taken into account. Among these skills, laboratory perception and self-efficacy are the most prominent ones. Aim: This research was conducted to determine the perceptions of high school students regarding laboratory practices to reveal their self-efficacy in chemistry laboratories and also to determine the changes in perception and self-efficacy according to grade level and gender. Methods: The study was designed using the relational survey model. The study sample consists of 423 high school students. MANOVA test was performed to determine the effects of gender and grade level on students' laboratory perception and self-efficacy. Results: According to the MANOVA results, the gender effect is significant, but the class level effect and the gender*class level effect are not significant. However, there was a difference with respect to gender in the dimensions of the goals of the laboratory, the effectiveness of the laboratory, and the planning of the chemistry perception. It was determined that female students had higher perceptions of laboratory goals, while male students had higher perceptions of laboratory effectiveness and planning. Discussion: It is thought that examining the perceptions and self-efficacy of high school students regarding laboratory activities before they start their undergraduate education and analyzing how these factors are related to various variables can guide university-level education.Conclusions: These results indicate that high school students' perceptions of chemistry laboratory practices and their self-efficacy in the lab are at a moderate level. To enhance students' perceptions of chemistry, it is recommended that hands-on activities be incorporated into the curriculum.

Synthesis of a hydrological, water chemistry, and contaminants research program in the Peace-Athabasca Delta (Canada) to inform long-term monitoring of shallow lakes

In a multistressor world, evidence-based stewardship of aquatic ecosystems requires long-term monitoring data to understand the timing and magnitude of environmental change and potential causes. At the Peace-Athabasca Delta (PAD; northeastern Alberta, Canada), concern for aquatic ecosystem degradation has triggered renewed and urgent calls by Indigenous, national, and international governance bodies for implementation of a long-term lake monitoring program capable of tracking changes in hydrological conditions and contaminant deposition attributable to major energy projects located upstream, climate change, and other unnatural and natural processes. Challenges imposed by the delta's size, hydrological complexity, inaccessibility of lakes, and other factors, however, have long impeded implementation of a delta-wide lake monitoring program. To address this pressing need, here we review and synthesize results obtained during 7 years (2015–2021) of intensive, multifaceted research at 60 shallow lakes spanning the delta's broad hydroecological gradients to inform an integrated hydrology, water chemistry, and contaminants monitoring program. The research involved systematic, repeated measurements of water isotope composition, water depth variation, water chemistry and turbidity, and metal(loid) concentrations in lake surface sediment and periphytic biofilm. Results reveal marked spatial and temporal variation of hydrological processes and their affects on lake water balance and depth, strong association between hydrological processes and lake water chemistry, and that concentrations of nickel and vanadium (key oil sands indicators) remain within the range of natural variation. Correspondence of generalized additive model trendlines for isotope-derived lake evaporation-to-inflow ratios and water chemistry with climate indices (Pacific Decadal Oscillation, Oceanic Niño Index) demonstrates the sensitivity, and predictability, of lake ecosystem processes in the delta to large-scale climatic patterns. We provide recommendations for field sampling, sample analysis, data display, and integration of information for ongoing monitoring at the PAD. These approaches are readily transferable to other complex landscapes with abundant shallow waterbodies threatened by multiple stressors that may alter hydrological regimes and contaminant delivery.

Integrating Maker Education into the Research Project of Undergraduate Chemistry Program: Low-Cost Arduino-Based 3D Printed Autotitrator

Integrating Maker Education into the Research Project of Undergraduate Chemistry Program: Low-Cost Arduino-Based 3D Printed Autotitrator

Lifting the Gate: Evaluation of Supplemental Instruction Program in Chemistry

College-level introductory chemistry has a high impact for predicting students’ early success and long-term academic outcomes. Students from traditionally underserved communities are disproportionately held back in this course. To improve student success, the Supplemental Instruction (SI) program at a public four-year Hispanic-serving institution was revamped from a voluntary option to a co-requisite for the introductory chemistry course. The study evaluates the effectiveness of the new format of SI program and explores associated factors contributing to the impacts of the program. Students with or without SI were compared through multiple quantitative metrics, including course GPA, final exam score, DFW rate, and pass rate. Data analysis showed that students who completed SI with credit obtained 0.9 higher average course GPA than their counterparts and performed significantly better on all the other metrics. More importantly, the equity gaps between underserved and better-served students were narrowed down. Furthermore, students who took introductory chemistry with SI still obtained 0.3 higher average course GPA in their subsequent General Chemistry I course than those without it. The findings suggested that incorporating the SI into introductory chemistry as co-requisite is necessary and effective to improve students’ success and narrow down the equity gaps in gateway chemistry courses.

Molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction.

The construction, management, and analysis of large in silico molecular libraries is critical in many areas of modern chemistry. Herein, we introduce the MOLecular LIibrary toolkit, "molli", which is a Python 3 cheminformatics module that provides a streamlined interface for manipulating large in silico libraries. Three-dimensional, combinatorial molecule libraries can be expanded directly from two-dimensional chemical structure fragments stored in CDXML files with high stereochemical fidelity. Geometry optimization, property calculation, and conformer generation are executed by interfacing with widely used computational chemistry programs such as OpenBabel, RDKit, ORCA, NWChem, and xTB/CREST. Conformer-dependent grid-based feature calculators provide numerical representation and interface to robust three-dimensional visualization tools that provide comprehensive images to enhance human understanding of libraries with thousands of members. The package includes a command-line interface in addition to Python classes to streamline frequently used workflows. Parallel performance is benchmarked on various hardware platforms, and common workflows are demonstrated for different tasks ranging from optimized grid-based descriptor calculation on catalyst libraries to an NMR chemical shift prediction workflow from CDXML files.

Are undergraduate chemistry programs in crisis?

Are undergraduate chemistry programs in crisis?

Enhancing Learning Interest in the Collaborative Learning Practitioner Lecture: Training on Determining the Viscosity of Palm Kernel Oil (PKO)

This study aims to determine the effects in physical chemistry class with the workshop sessions on measuring PKO viscosity by CV. Bina Agro Mandiri. The effects are evaluated through the enhancing of student's learning interest in the Physical Chemistry II class in Chemistry Program of the Islamic University of Indonesia, which presents a good avenue for this investigation. The study was conducted by classroom, practical and online action. The data were analyzed using a pie chart. Findings showed that the implementation of the practical was able to increase the student's learning interests. Through case analysis tasks, students participate significantly in the teaching-learning process.

A teaching module in research integrity and ethics for university students based on the IUPAC living-code approach

Abstract Through history, the relationship between science and society has changed, and today, science is almost totally integrated and an essential pillar in society. This development has changed the framework for scientific research and made it much more important to consider ethical issues related to both generation of knowledge and use of chemicals. However, such issues have barely been touched in traditional chemistry programs at university level until a few years ago, and there is therefore a need to introduce courses in these topics for university students. In this paper, the background for this need is outlined, and then a teaching module following the IUPAC layered approach is described. The module is based on a selection of key documents, dealing with research integrity and ethics, which are presented and discussed in lectures, workshops, and breakout groups. At the end, the course material is used by each student to write a code of conduct based on his or her working environment.

Cclib 2.0: An updated architecture for interoperable computational chemistry.

Interoperability in computational chemistry is elusive, impeded by the independent development of software packages and idiosyncratic nature of their output files. The cclib library was introduced in 2006 as an attempt to improve this situation by providing a consistent interface to the results of various quantum chemistry programs. The shared API across programs enabled by cclib has allowed users to focus on results as opposed to output and to combine data from multiple programs or develop generic downstream tools. Initial development, however, did not anticipate the rapid progress of computational capabilities, novel methods, and new programs; nor did it foresee the growing need for customizability. Here, we recount this history and present cclib 2, focused on extensibility and modularity. We also introduce recent design pivots-the formalization of cclib's intermediate data representation as a tree-based structure, a new combinator-based parser organization, and parsed chemical properties as extensible objects.

Radiosynthesis and Evaluation of 11C-Labeled Isoindolone-Based Positive Allosteric Modulators for Positron Emission Tomography Imaging of Metabotropic Glutamate Receptor 2.

The metabotropic glutamate receptor 2 (mGluR2) has emerged as a potential therapeutic target for the treatment of various neurological diseases, prompting substantial interest in the development of mGluR2-targeted drug candidates. As part of our medicinal chemistry program, we synthesized a series of isoindolone derivatives and assessed their potential as mGluR2 positive allosteric modulators (PAMs). Notably, AZ12559322 exhibited high affinity (K i mGluR2 = 1.31 nM) and an excellent in vitro binding specificity of 89% while demonstrating selectivity over other mGluR subtypes (>4000-fold). Autoradiography with the radiolabeled counterpart, [3H]AZ12559322, revealed a heterogeneous accumulation with the highest binding in mGluR2-rich brain regions. Radioligand binding was significantly reduced by pretreatment with nonradioactive mGluR2 PAMs in brains of rats and nonhuman primates. Although positron emission tomography imaging of [11C]AZ12559322 (6a) revealed low brain uptake in a nonhuman primate, this study provides valuable guidance to further design novel isoindolone-based mGluR2 PAMs with improved brain exposure.

Venturicidin A affects the mitochondrial membrane potential and induces kDNA loss in Trypanosoma brucei.

Neglected tropical diseases caused by trypanosomatid parasites have devastating health and economic consequences, especially in tropical areas. New drugs or new combination therapies to fight these parasites are urgently needed. Venturicidin A, a macrolide extracted from Streptomyces, inhibits the ATP synthase complex of fungi and bacteria. However, its effect on trypanosomatids is not fully understood. In this study, we tested venturicidin A on a panel of trypanosomatid parasites using Alamar Blue assays and found it to be highly active against Trypanosoma brucei and Leishmania donovani, but much less so against Trypanosoma evansi. Using fluorescence microscopy, we observed a rapid loss of the mitochondrial membrane potential in T. brucei bloodstream forms upon venturicidin A treatment. Additionally, we report the loss of mitochondrial DNA in approximately 40%-50% of the treated parasites. We conclude that venturicidin A targets the ATP synthase of T. brucei, and we suggest that this macrolide could be a candidate for anti-trypanosomatid drug repurposing, drug combinations, or medicinal chemistry programs.

Francesco De Bon.

"I would have liked to have discovered one of the 10 artificial elements discovered by Glenn Theodore Seaborg and collaborators, such as plutonium or americium… My secret/not-so-secret passion is watching police procedural dramas. I've watched so many that I am seriously considering enrolling, sooner or later, in the MSc program in Forensic Chemistry at the University of Coimbra…" Find out more about Francesco De Bon in his Introducing… Profile.

External quality assessment programs of laboratory testresults conducted by the Central Center for Quality Researchin Laboratory Diagnostics in 2022

<br><b>Introduction:</b> In 2022, the Central Center for Quality Research in Laboratory Diagnosticsconducted 16 tests as part of seven programs for external assessment of the quality oflaboratory test results. As many as 1,437 medical diagnostic laboratories participated inthe programs. Only the clinical chemistry program was carried out with a frequency offour tests a year, the remaining six programs (in the field of hematology, acid-base balanceparameters and electrolytes ISE, coagulology) and three immunochemistry programs(including basic analytes, extended analytes, and cardiac markers) were conducted witha frequency of two tests a year. External quality assessment programs in the field ofspecialized immunochemistry and glycated hemoglobin HbA1c, by decision of the Ministerof Health, were withdrawn from implementation in 2022. Due to the earlier purchase ofcontrol materials for these programs by the organizer, the Central Center carried out onlyone test for each of them, without issuing annual certificates.</br><br><b>Material and methods:</b> As in the previous year, the Central Center purchased controlmaterials from renowned producers of in vitro diagnostic material devices for the programsbeing implemented. In order to ensure the quick and safe delivery of samples of controlmaterials to laboratories, in 2022 the organizer maintained the five-year-old transportprocedure using courier mail. The methods of assessing control results in the programshave not changed; the same method of calculating reference values, individual assessmentsof participants' control results and annual assessments has been maintained.</br><br><b>Results:</b> The results submitted by program participants in 2022 are presented in aggregateform in tables and figures. The initial tables I-IV contain organizational data of individualprograms, while the next tables V-VI present the collective results of all programs conductedin 2022. Further tables, i.e. VII-XIV, contain detailed data on the correctness of the assessedresults in individual programs and the percentage of correct results according to all criteriafor the assessed analytes.</br><br><b>Conclusions:</b> As compared to 2021, in all programs implemented in 2022, slight differenceswere obtained in the percentage of correct results according to the most favorable criterionfor the participant (from –0.64% to +1.44%); average +0.58%. Also, the annual regularityscores obtained in 2022 are comparable to the results of 2021. The differences range from–0.02 to +0.15 points.</br>

Disclaiming knowledge to encourage participation in research group meetings

This study investigates instances where experienced researchers make explicit claims of lack of knowledge (e.g., ‘I have to reveal my ignorance completely’) in the context of paper discussions during research group meetings. Drawing on multimodal interaction analysis, the analysis focuses on epistemic disclaimers in their sequential contexts, and the local management of institutional identities and domains of knowledge. The analyzed data draw from video-ethnographic work involving participant observation and video recordings at a research program in Physical Chemistry at a Swedish university. Focusing on epistemic disclaimers occurring in first pair-parts, the analysis explores how senior researchers employ disclaimers to mark the eliciting function of their questions, as they work to encourage participation by opening the floor while positioning co-participants as (more) knowledgeable. The results evidence how the accomplishment of peer collaboration and knowledge distribution in scientific work involves the management of rights and responsibilities with respect to knowledge and scientific expertise.

Student Self-Awareness: How well do Students Recall Recent Performance in a Course

Student Self-Awareness: How well do Students Recall Recent Performance in a Course

The updates in Libcint 6: More integrals, API refinements, and SIMD optimization techniques.

Libcint is a library designed for the evaluation of analytical integrals for Gaussian type orbitals. It prioritizes simplicity, ease of use, and efficiency for the development of quantum chemistry programs. In the release of version 6.0, Libcint supports the computation of integrals for various operators, such as overlap, Coulomb, Gaunt, Breit, attenuated Coulomb, Slater-type geminals, and Yukawa potential, as well as arbitrary orders of derivatives for these operators. To enhance the usability of the library, Libcint provides a uniform function signature for all integral functions. A code generator is included to automate the implementation of new integrals. To achieve better performance on modern central processing unit architectures, the library employs explicit single instruction multiple data parallelization in the code implementation.

Jahn-Teller induced microwave spectra of the C70 + fullerene cation.

The C70 molecule is apolar. Upon ionization Jahn-Teller effects occur that distort the D5h neutral symmetry to Cs. This point group is polar thus ionization induces a permanent electric dipole moment in C70. The goal of the present calculations is to compute the equilibrium geometry and dipole moment of the C70 + cation by various DFT methods and to simulate microwave spectra. Using the Gaussian16 quantum chemistry program rotational constants, Cartesian dipole moment components, and the resultant dipole, as well as the Jahn-Teller stabilization energy and the HOMO-LUMO gaps were obtained. The microwave rotational spectra at gas phase temperatures 2.73 K and 10K were simulated using the Pgopher software. These spectra may serve as starting point for laboratory microwave measurements and as screening guide in radio astronomical searches. The static Jahn-Teller effect in C70 + is the consequence of the mixing of the two highest ground state occupied orbitals, thus it is a pseudo Jahn-Teller effect.

Industrial and academic approaches to the search for alternative melatonin receptor ligands: An historical survey.

The search for melatonin receptor agonists formed the main part of melatonin medicinal chemistry programs for the last three decades. In this short review, we summarize the two main aspects of these programs: the development of all the necessary tools to characterize the newly synthesized ligands at the two melatonin receptors MT1 and MT2, and the medicinal chemist's approaches to find chemically diverse ligands at these receptors. Both strategies are described. It turns out that the main source of tools were industrial laboratories, while the medicinal chemistry was mainly carried out in academia. Such complete accounts are interesting, as they delineate the spirits in which the teams were working demonstrating their strength and innovative character. Most of the programs were focused on nonselective agonists and few of them reached the market. In contrast, discovery of MT1-selective agonists and melatonergic antagonists with proven in vivo activity and MT1 or MT2-selectivity is still in its infancy, despite the considerable interest that subtype selective compounds may bring in the domain, as the physiological respective roles of the two subtypes of melatonin receptors, is still poorly understood. Poly-pharmacology applications and multitarget ligands have also been considered.

Educational program for teaching chemistry with regional component in higher educational institutions

Relevance. The research explores the implementation of a regional component in chemistry education programs at higher education institutions in Kazakhstan. Its relevance stems from the need to improve and update university chemical education by incorporating regional specificities. Purpose. The purpose of the scientific work is to investigate these problems and to propose specific ways of improving and updating the system of university chemical education based on the idea of regionalization. Methodology. The methodology involved a three-stage experimental study conducted at Abai Kazakh National Pedagogical University, with 60 second-year bioorganic majors divided into experimental and control groups. The study utilized surveys, assessments of student skills, and implementation of a modeled program with problem tasks and independent research. Results. Results showed that incorporating a regional component in chemistry education expanded students' knowledge about their region, increased motivation and interest, and fostered patriotism. The experimental group demonstrated significant improvement in research skills compared to the control group. Conclusions. The study concludes that regionalizing chemistry education can enhance learning effectiveness and material mastery. It recommends implementing regional components in chemistry programs to increase subject relevance and student engagement. The research also highlighted the importance of selecting appropriate teaching methods and organizational forms when incorporating regional material into curricula. Keywords: natural sciences; territorial principle; method of teaching; experimental work; student survey