Collaborative Physical Chemistry Projects Involving Computational Chemistry

Abstract

If the frequent articles in Chemical and Engineering News (1) are any indication, computational chemistry has come of age as a tool in the laboratory. As computational software moves into the chemistry mainstream, there is a growing need to bring molecular modeling into undergraduate courses. Brown, for instance, has made a convincing case for introducing undergraduates to computational chemistry (2). He concludes that "as computers grow faster and less expensive, and are found increasingly in chemists' laboratories, computational investigations of chemical systems will be performed by chemists trained in subdisciplines other than computational and theoretical chemistry. In light of these observations, it is imperative that the undergraduate chemistry curriculum introduce students to computational chemistry."As a part of cooperative efforts to modernize the physical chemistry laboratory experiments at our three schools, we now include molecular modeling projects in both semesters of our courses. These projects introduce students to semiempirical and ab initio molecular orbital calculations and how they can be used in conjunction with experimental observations. We are using 266-MHz Pentium II PCs with 64 or 128 MB of RAM running Windows 95 with Quantum CAChe (3) and Gaussian 94W (4 ) as tools in these projects.Along with the use of modern computational methods, we have given our projects a research flavor by basing them on problems that are most easily solved through collaboration. Online collaboration is a convenient way to facilitate communication among students as the projects develop-especially if more than one college is involved. Following the example of Long and Zielinski (5) almost all of the communication during these two projects was online, either by email or through the World Wide Web.

The Computational Design of Two-Dimensional Materials

“…In addition to the mandatory experiments, students are required to design an independent computational project in consultation with the instructor. They may choose an experiment that has already been published in this journal (e.g., refs − ), design a project that is relevant to research projects they have carried out in experimental groups, or explore technical aspects of first-principles calculations. This allows students to focus on topics that are interesting to them and is relevant to their diverse backgrounds.…”

An Undergraduate Chemistry Lab Exploring Computational Cost and Accuracy: Methane Combustion Energy

“…As a consequence, undergraduate chemistry curricula now more frequently teach or at least expose students to computational chemistry and its applications. Some of the most natural places to graft computational chemistry training into an undergraduate curriculum have been general, organic, − and physical chemistry courses, − with students generally learning a handful of prototypical applications parallel to the main content of each respective course. Considering physical chemistry, in particular, the excellent curriculum presented as “PSI4Education” , sets a precedent for a highly effective pedagogy consisting of computational laboratories grounded in the utilization of the Psi4 software program .…”

Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education

“…Several computational chemistry packages such as Gaussian [14][15][16] and Spartan [17] offer user-friendly interfaces that allow the user to draw structures and calculate properties such as their optimized geometries, vibrational and electronic absorption spectra and electronic charge distributions, etc. Such projects are routinely implemented into undergraduate chemistry laboratory classes [18][19][20][21][22][23][24][25]. Given the COVID-19 pandemic, recent educational research has focused on the design of computational-based exercises for implementation into distance learning laboratories [26][27][28][29].…”