Given the growing prevalence of computational methods in chemistry, it is essential that undergraduate curricula introduce students to these approaches. One such area is the application of machine learning (ML) techniques to chemistry. Here we describe a new activity that applies ML regression analysis to the common physical chemistry laboratory…

This article contrasts the normal method for drawing Lewis structures with a two-step systematic approach. The latter approach uses a known molecular connectivity and a knowledge of the number of valence electrons that each atom possesses to visualize bonds that are formed by pairing electrons, one from each atom. This process is repeated until at…

Orbital theory provides a powerful tool for rationalizing and understanding many phenomena in chemistry. In most introductory chemistry courses, students are introduced to atomic and molecular orbitals in the form of two-dimensional drawings. In this work, we describe a general method for producing 3D printing files of orbital models that can be…

This undergraduate physical chemistry laboratory exercise introduces students to the study of probability distributions both experimentally and using computer simulations. Students perform the classic coin toss experiment individually and then pool all of their data together to study the effect of experimental sample size on the binomial…

Quantitative analysis of carbohydrates is a fundamental analytical tool used in many aspects of biology and chemistry. We have adapted a technique developed by Mathews et al. using an inexpensive scanner and open-source image analysis software to quantify amylase activity using both the breakdown of starch and the appearance of glucose. Breakdown…

In this paper we describe an interdisciplinary course on dynamics that is appropriate for nonscience majors. This course introduces ideas about mathematical modeling using examples based on pendulums, chemical kinetics, and population dynamics. The unique emphasis for a nonmajors course is on chemical reactions as dynamical systems that do more…

A study uses the ChemDraw nuclear magnetic resonance spectroscopy (NMR) tool to process 15 para-substituted benzoic acids and generate (super 13)C NMR chemical shifts of C1 through C5. The data were plotted against their pK[subscript a] value and a fairly good linear fit was found for pK[subscript a] versus delta[subscript c1].

A very simple strategy for the solution of the Schrodinger equation of a particle moving in one dimension subjected to a generic potential is presented. This strategy is implemented in a computer program called Kmonodium, which is free and distributed under the General Public License (GPL).

Describes two applications of the microcomputer for laboratory exercises. Explores radioactive decay using the Batemen equations on a Macintosh computer. Provides examples and screen dumps of data. Investigates polymer configurations using a Monte Carlo simulation on an IBM personal computer. (MVL)

Discusses electron spin resonance, a form of magnetic resonance spectroscopy, used to study electronic structure of molecules with unpaired electrons. Studies benzosemiquinone radical anions which are long-lived and inexpensive. Uses a Project SERAPHIM computer program to perform a Huckel molecular orbital calculation. (MVL)

Presents five computer programs: (1) Accurate Numerical Solutions of the One-Dimensional Schrodinger Equation; (2) NMR Simulation and Interactive Drill/Interpretation; (3) A Simple Computer Program for the Calculation of 13C-NMR Chemical Shifts; (4) Constants of 1:1 Complexes from NMR or Spectrophotometric Measurements; and (5) Saturation…