Discusses the recent decision to close down the National Resource for Computation in Chemistry (NRCC), implications of that decision, and various alternatives in the field of computational chemistry. (CS)

This exercise integrates the infrared unknown identification ("IR-ID") experiment common to most organic laboratory syllabi with computer molecular modeling. In this modification students are still required to identify unknown compounds from their IR spectra, but must additionally match some of the absorptions with computed frequencies they…

Describes a molecular modeling and computational chemistry (MM&CC) facility for undergraduate instruction and research at Humboldt State University. This facility complex allows the introduction of MM&CC throughout the chemistry curriculum with tailored experiments in general, organic, and inorganic courses as well as a new molecular modeling…

A comprehensive project in which the students use computational chemistry to investigate a larger chlorine oxide, Cl2O4 is described. The students start the project by reading a scenario and then follow a series of hyperlinks to develop, along with their colleagues, a better understanding of the implications of the presence of Cl2O4 in the…

Student-centered teaching has become increasingly common in higher education as researchers have demonstrated its efficacy in recent decades. Herein, we hope to establish an efficient problem-based learning (PBL) method, which can help upper-division students learn organic chemistry content by combining teaching materials, experimental literature,…

Discusses the controversy surrounding the initial decision to establish, and the current decision to phase out, the National Resource for Computation in Chemistry (NRCC), a computational chemistry center jointly sponsored by the National Science Foundation and the Department of Energy. (CS)

Gaussian-2-Blender is an open-source application programming interface (API) written in Python that allows for the conversion of Gaussian input files to 3D objects of different formats. This new tool was developed in response to the shortcomings of available programs to import Gaussian calculations into augmented reality (AR) or virtual reality…

Concentrates on the semiempirical methods MINDO/3, MNDO, and AMI available in the program AMPAC from the Quantum Chemistry Program Exchange at Indiana University. Uses charged ions in the teaching of computational chemistry. Finds that semiempirical methods are accurate enough for the general use of the bench chemist. (MVL)

Describes a "Synthesis and Reactivity" curriculum that focuses on the correlation of laboratory experiments with lecture topics and the extension of laboratory exercises beyond the usual four-hour period. Highlights experiments developed and an out-of-class computational chemistry exercise using CAChe, a versatile molecular modeling…

We report on a computational chemistry course for undergraduate students that successfully incorporated a research project on the design of new contrast agents for magnetic resonance imaging and shift reagents for in vivo NMR. Course outcomes were positive: students were quite motivated during the whole year--they learned what was required of…

This study investigated the influence of CThink4CS2 Module on computational thinking (CT) skills of form four chemistry students. The CThink4CS[superscript]2 Module integrated CT with the Engineering Design Process (EDP) in chemistry class. This study utilized quantitative research methods and quasi-experimental design. Quantitative data were…

Purpose: This paper aims to present findings from a survey that aimed to identify the issues around the use and linkage of source and output repositories and the chemistry researchers' expectations about their use. Design/methodology/approach: This survey was performed by means of an online questionnaire and structured interviews with academic and…

A set of exercises for use in a typical physical chemistry laboratory course are described, modeling the unimolecular dissociation of the ethyl radical to form ethylene and atomic hydrogen. Students analyze the computational results both qualitatively and quantitatively. Qualitative structural changes are compared to approximate predicted values…

The increasing use of computational quantum chemistry in the modeling of environmentally important processes is described. The employment of computational quantum mechanics for the prediction of oxidation-reduction potential for solutes in an aqueous medium is discussed.

In this laboratory, students calculated the nutritional value of common foods to assess the energy content needed to answer an everyday life application; for example, how many kilometers can an average person run with the energy provided by 100 g (3.5 oz) of beef? The optimized geometries and the formation enthalpies of the nutritional components…