There exists a sparse representation of blind and low-vision students in science, technology, engineering and mathematics (STEM) fields. This is due in part to these individuals being discouraged from pursuing STEM degrees as well as a lack of appropriate adaptive resources in upper level STEM courses and research. Mona Minkara is a rising fifth…

Recent advances in spectroscopy and computational chemistry facilitate the introduction of current spectroscopic and computational methods at the undergraduate level. Students obtain and analyze experimental and calculated vibrational spectra (infrared and Raman) of a set of alkyne molecules to determine the role of symmetry with respect to gross…

Computational approaches toward simulating chemical systems and evaluating experimental data has gathered great momentum in recent years. The onset of more powerful computers and advanced software has been instrumental to this end. This manuscript presents a hands-on activity which trains students in basic coding skills within the Matlab…

An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning…

Matrix diagonalization, the key technique at the heart of modern computational chemistry for the numerical solution of the Schrödinger equation, can be easily introduced in the physical chemistry curriculum in a pedagogical context using simple Hückel molecular orbital theory for p bonding in molecules. We present details and results of…

Thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), and computational chemistry are used in concert to evaluate the thermal decomposition of calcium acetate monohydrate, Ca(C[subscript 2]H[subscript 3]O[subscript 2])[subscript 2]·H[subscript 2]O, and to engage students in high-level thinking as they synthesize results…

Molecular photochemistry is an integral field in chemistry. Despite this, it is often difficult to demonstrate an effective hands-on experiment that offers a unique opportunity to students to observe photochemistry in action. Although simple laboratory experiments which use a UV-vis wavelength lamp do provide some photochemical information, the…

We propose an articulated computational experiment in which both quantum mechanics (QM) and molecular mechanics (MM) methods are employed to investigate environment effects on the free energy surface for the backbone dihedral angles rotation of the small dipeptide N-Acetyl-N'-methyl-L-alanylamide. This computation exercise is appropriate for an…

The reemergence of virtual reality (VR) in the past few years has led to affordable, high-quality commodity hardware that can offer new ways to teach, communicate, and engage with complex concepts. In a higher-education context, these immersive technologies make it possible to teach complex molecular topics in a way that may aid or even supersede…

A project for students in an upper-level course in quantum or computational chemistry is described in which they are introduced to the concepts and applications of a high quality, ab initio treatment of the ground-state potential energy curve (PEC) for H[subscript 2] and D[subscript 2]. Using a commercial computational chemistry application and a…

At the molecular level, chemical processes involve the rearrangement of atoms in space and time. Students often struggle with visualizing the 3D spatial characteristics of molecules and transition states, as well as recognizing the dynamic nature of chemistry. Both visual spatial skills and representational competence should be explicitly trained…

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

An inexpensive procedure for introducing the Suzuki-Miyaura coupling reaction into a high-enrollment undergraduate organic chemistry laboratory course is described. The procedure employs an aqueous palladium solution as the catalyst and a range of para-substituted aryl bromides and arylboronic acids as substrates. The coupling reactions proceed…

A density functional theory computational chemistry exercise on the structure and vibrational spectrum of the carbene hydroxymethylene is presented. The potential energy curve for the decomposition reaction of the carbene to formaldehyde and the geometry of the transition state are explored. The results are in good agreement with recent…

An undergraduate exercise in computational chemistry that investigates the energy barrier for pyramidal inversion of amines and phosphines is presented. Semiempirical calculations (PM3) of the ground-state and transition-state energies for NR[superscript 1]R[superscript 2]R[superscript 3] and PR[superscript 1]R[superscript 2]R[superscript 3] allow…