Organic molecules are invisible objects, but they can be visualized and manipulated by using molecular models. The object-based learning (OBL) approach, which is an educational tool developed for museums and collection items, is tailored and applied to a first-year bachelor course of organic chemistry. At the beginning of the course, each student…

The introduction of Computational Chemistry via "Molecular Modelling and Drug Design" course at undergraduate level has opened wide possibilities for students to expand their knowledge of quantum chemistry, organic reaction mechanisms, protein-ligand interactions, drug design, and probable "in vivo" behavior of drug candidates.…

3D printing was used to prepare space-filling models of electron density isosurfaces and high-resolution molecular models on the basis of the van der Waals radii of atoms. Both model types provide students with kinesthetic simulations of steric effects in bimolecular substitution and elimination reactions. The models can be printed in small sizes…

Molecular processes are highly complex, and are frequently difficult for high school and college students to comprehend. Because of the importance of visualization in learning, along with formative assessment of student understanding, utilization of 3D modeling software aids both educators and students alike. The activity described below required…

A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial…

Innovative models of teaching through research have broken the long-held paradigm that core chemistry competencies must be taught with predictable, scripted experiments. We describe here five fundamentally different, course-based undergraduate research experiences that integrate faculty research projects, accomplish ACS accreditation objectives,…

Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic…

This study investigated relationships between the thinking processes that 28 undergraduate chemistry students engaged in during guided discovery and their subsequent success at reasoning through a transfer problem during an end-of-semester interview. During a guided-discovery laboratory module, students were prompted to use words, pictures, and…

3D printing was used to prepare models of the calculated geometries of unsaturated organic structures. Incorporation of p orbital isosurfaces into the models enables students in introductory organic chemistry courses to have hands-on experience with the concept of orbital alignment in strained and unstrained p systems.

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…

Undergraduate organic chemistry textbooks and Internet websites use a variety of approaches for presenting and explaining the impact of halogen atom size on trends in bond strengths and/or acidity of hydrogen halides. In particular, several textbooks and Internet websites explain these trends by invoking decreasing orbital overlap between the…

In this activity, students manipulate three-dimensional molecular models of the Ala-Ala-Ala tripeptide, where Ala is alanine. They rotate bonds to show that the pairs of dihedral angles phi = 0 degrees, psi = 180 degrees, and phi = 0 degrees, psi = 0 degrees lead to unfavorable interactions among the main chain atoms of the tripeptide. This…

A homology modeling laboratory experiment has been developed for an introductory molecular modeling course for upper-division undergraduate chemistry students. With this experiment, students gain practical experience in homology model preparation and assessment as well as in protein visualization using the educational version of PyMOL…

An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

A 3D printer is used to prepare a variety of models representing potential energy as a function of two geometric coordinates. These models facilitate the teaching of structure-energy relationships in molecular conformations and in chemical reactions.