TIGER

Journal Articles: 14 results
Using Molecular Dynamics Simulation To Reinforce Student Understanding of Intermolecular Forces  Phillip R. Burkholder, Gordon H. Purser, and Renee S. Cole
This article presents a series of experiments incorporating molecular dynamics simulations which predict the motion of chemical species based on the application of empirical rules and a physical analysis of the forces that act between the species. These motions can then be shown in vivid graphical form.
Burkholder, Phillip R.; Purser, Gordon H.; Cole, Renee S. J. Chem. Educ. 2008, 85, 1071.
Computational Chemistry |
Hydrogen Bonding |
Molecular Mechanics / Dynamics |
Physical Properties |
Solutions / Solvents
Dancing Crystals: A Dramatic Illustration of Intermolecular Forces  Donald W. Mundell
Crystals of naphthalene form on the surface of an acetone solution and dance about in an animated fashion illustrating surface tension, crystallization, and intermolecular forces. Additional experiments reveal the properties of the solution and previous demonstrations of surface motion are explored.
Mundell, Donald W. J. Chem. Educ. 2007, 84, 1773.
Aromatic Compounds |
Liquids |
Molecular Mechanics / Dynamics |
Molecular Properties / Structure |
Physical Properties |
Surface Science |
Noncovalent Interactions
Molecular Model of Zincon  William F. Coleman
The Featured Molecules this month are the tautomeric forms of the colorimetric reagent zincon. The structures could be used as an introduction to the concept of tautomerism, with students being asked to develop a definition of the term based on their observations of the difference(s) in linkage in the two forms.
Coleman, William F. J. Chem. Educ. 2007, 84, 305.
Biological Cells |
Calorimetry / Thermochemistry |
Water / Water Chemistry |
Molecular Mechanics / Dynamics |
Molecular Modeling |
Molecular Properties / Structure
Copper and Nickel Complex Ions  William F. Coleman
The Featured Molecules this month include all eight isomeric forms of [Ni(en)3]2+, demonstrating the effects of ligand backbone conformation.
Coleman, William F. J. Chem. Educ. 2006, 83, 1248.
Amino Acids |
Molecular Mechanics / Dynamics |
Molecular Modeling |
Molecular Properties / Structure
Amino Acids  William F. Coleman
The Featured Molecules this month are the 20 standard alpha-amino acids found in proteins. The molecules are presented in two formats, the neutral form and the ionized form found in solution at physiologic pH.
Coleman, William F. J. Chem. Educ. 2006, 83, 1103.
Amino Acids |
Proteins / Peptides |
Molecular Properties / Structure |
Molecular Modeling |
Molecular Mechanics / Dynamics
Mechanisms That Interchange Axial and Equatorial Atoms in Fluxional Processes: Illustration of the Berry Pseudorotation, the Turnstile, and the Lever Mechanisms via Animation of Transition State Normal Vibrational Modes  Marion E. Cass, King Kuok Hii, and Henry S. Rzepa
Teaching the Berry pseudorotation mechanism presents particular pedagogic problems due to both its dynamic and three dimensional character. The approach described here illustrates these processes using interactive animations embedded in a Web page.
Cass, Marion E.; Hii, King Kuok; Rzepa, Henry S. J. Chem. Educ. 2006, 83, 336.
Computational Chemistry |
Enantiomers |
Molecular Mechanics / Dynamics |
Molecular Properties / Structure |
Mechanisms of Reactions |
NMR Spectroscopy |
Nonmetals
Using Jmol To Help Students Better Understand Fluxional Processes   William F. Coleman and Edward W. Fedosky
This new WebWare neatly combines instructional text and Jmol interactive, animated illustrations to teach mechanisms that need to be clearly visualized in order to be well understood.
Coleman, William F.; Fedosky, Edward W. J. Chem. Educ. 2006, 83, 336.
Computational Chemistry |
Enantiomers |
Mechanisms of Reactions |
Molecular Mechanics / Dynamics |
Molecular Properties / Structure |
NMR Spectroscopy |
Nonmetals
Molecular Visualization in Science Education: An Evaluation of the NSF-Sponsored Workshop  Thomas J. José and Vickie M. Williamson
This report discusses the perceptions and recommendations of participants who attended an invitational workshop on molecular visualization. The Workshop on Molecular Visualization in Science Education sought to encourage collaboration among diverse communities and promote interdisciplinary research in molecular visualization. A group of research scientists, cognitive scientists, chemical and science educators, and software developers participated. As part of the evaluation of this NSF-funded project, changes in attitude and behavior were measured through observation, pre- and post-workshop surveys given onsite, and a one-year follow-up questionnaire.
José, Thomas J.; Williamson, Vickie M. J. Chem. Educ. 2005, 82, 937.
Conferences |
Enrichment / Review Materials |
Molecular Mechanics / Dynamics |
Molecular Modeling |
Professional Development
Laboratory Sequence in Computational Methods for Introductory Chemistry  Jason A. Cody and Dawn C. Wiser
Description of a four-week laboratory sequence that exposes students to instrumentation (FT-NMR, GC) and computational chemistry.
Cody, Jason A.; Wiser, Dawn C. J. Chem. Educ. 2003, 80, 793.
Chromatography |
Computational Chemistry |
Noncovalent Interactions |
MO Theory |
Molecular Modeling |
Molecular Mechanics / Dynamics |
Molecular Properties / Structure |
NMR Spectroscopy |
Gas Chromatography
Equilibrium  Matthew Sandberg and Michael K. Bellamy
Software (applet) to help students visualize what actually happens in an equilibrium system.
Sandberg, Matthew ; Bellamy, Michael K. J. Chem. Educ. 2003, 80, 456.
Equilibrium |
Molecular Modeling |
Molecular Mechanics / Dynamics
Using Computer-Based Visualization Strategies to Improve Students' Understanding of Molecular Polarity and Miscibility  Michael J. Sanger and Steven M. Badger II
Study of how the use of visualization strategies associated with dynamic computer animations and electron density plots affect students' conceptual understanding of molecular polarity and miscibility.
Sanger, Michael J.; Badger, Steven M., II. J. Chem. Educ. 2001, 78, 1412.
Molecular Properties / Structure |
Solutions / Solvents |
Molecular Modeling |
Molecular Mechanics / Dynamics
Orbital Models Made of Plastic Soda Bottles  Vyacheslav V. Samoshin
The models for demonstration of shape and direction of atomic and molecular orbitals, their overlaps, interactions, and hybridizations may be easily constructed from plastic soda bottles. When the bottles are screwed into the lids, the models of sp3, sp2, or sp hybridized atoms are obtained.
Samoshin, Vyacheslav V. J. Chem. Educ. 1998, 75, 985.
Molecular Mechanics / Dynamics |
Molecular Modeling |
Atomic Properties / Structure
Molecular dynamics of the F + H2 chemical reaction  Kutz, H. Douglas; Copeland, Jonathan H.; Mathai, George T.
Software that presents the F + H2 reaction in terms of the potential energy surface and associated reaction dynamics.
Kutz, H. Douglas; Copeland, Jonathan H.; Mathai, George T. J. Chem. Educ. 1992, 69, 1011.
Molecular Mechanics / Dynamics |
Reactions
Drawing of ball and stick type molecular models with hidden line elimination   Nakano, Hidehiko; Sangen, Osamu; Yamamoto, Yoshitake
37. Bits and pieces, 14. These authors have developed a simple computer program for drawing molecular structures by microcomputers.
Nakano, Hidehiko; Sangen, Osamu; Yamamoto, Yoshitake J. Chem. Educ. 1983, 60, 98.
Molecular Mechanics / Dynamics |
Molecular Properties / Structure