TIGER

Other Resources: 8 results
A Simple Technique for Simultaneous Smoothing and Integration of Data  P. Nikitas, C. Malliakas
Sample data are smoothed and then integrated by a function developed by the author. Integration results obtained by using different values of the function parameters are compared.
Computational Chemistry |
Chemometrics
Mol4D: A Web-Based Computational Chemistry Interface for Educational Purposes  Oliver Stueker, Ingo Brunberg, Gregor Fels, Hens Borkent, Jack van Rooij
Mol4D (Molecules in Four Dimensions) is a web and Chime based molecule editor and computational interface. Visualization and interactivity are the predominant features. Computational results, based on MOPAC, are obtained within seconds and structures presented using the Chime plug in. Orbital information (in VRML format) and the selection of parameters for a linear or grid scan are options.
Computational Chemistry |
Molecular Modeling |
Molecular Mechanics / Dynamics
Web-Based Interactive Animation of Organic Reactions  Ingo Brunberg, Gregor Fels, Hens Borkent, Jack van Rooij, Oliver Stueke
This WWW-based service for the automated animation of organic reactions we believe to be a versatile tool for teaching and learning organic chemistry. It allows the investigation of the influence of substituents of starting materials on the reaction coordinate and the energy of the depicted reaction. Starting from a list of precalculated organic reactions hydrogen atoms can be substituted by a variety of organic substituents and functional groups using the molecule editor. The new set of starting material is submitted to the calculation of intrinsic reaction coordinates that yields automatically an animation of the reaction that can be viewed with the Chime plugin.
Computational Chemistry |
Molecular Modeling |
Molecular Mechanics / Dynamics |
Enrichment / Review Materials
Hückel Determinant Solver  Robert M. Hanson
Generates energy diagrams for simple Hückel molecular orbital systems using JavaScript. You can specify the determinant or select one for a specific compound from a list.
Computational Chemistry |
MO Theory |
Theoretical Chemistry |
Enrichment / Review Materials
Computer Simulations of Salt Solubility  Victor M. S. Gil, João C. M. Paiva
Computer Simulations of Salt Solubility provides an animated, visual interpretation of the different solubilities of related salts based on simple entropy changes associated with dissolution: configurational disorder and thermal disorder. This animation can also help improve students conceptual understanding of chemical equilibrium before any quantitative interpretation of equilibrium constants is attempted.
Computational Chemistry |
Solutions / Solvents |
Thermodynamics |
Equilibrium |
Precipitation / Solubility
A Graphical User Interface for PC GAMESS  Wayne P. Anderson
GAMESS is a set of computational chemistry tools available free for several computing platforms. Using the set of tools described here along with the pcgRun tool provided allows these tools to be used on the ubiquitous Windows PC with a graphic interface preferred by many of us over the command line.
Computational Chemistry |
Molecular Properties / Structure |
Undergraduate Research |
Enrichment / Review Materials
Restricted Hartree-Fock SCF Calculations Using Microsoft Excel  Mark A. Freitag, Cortney A. Boots, Taylor R. Page
Courses in computational chemistry are increasingly common at the undergraduate level. Excellent user-friendly programs, which make the execution of ab initio calculations quite simple, are available. However, there is a danger that the underlying SCF procedure (usually coupled with contracted Gaussian atomic orbital basis sets) can become a ?black box? for the student. This Microsoft Excel spreadsheet contains all the essential elements of far more complicated ab initio calculations, but on the simplest possible molecular system.
Computational Chemistry |
Mathematics / Symbolic Mathematics |
MO Theory |
Quantum Chemistry |
Theoretical Chemistry
Mechanisms That Interchange Axial and Equatorial Atoms in Fluxional Processes  Marion E. Cass, Henry S. Rzepa, King Kuok Hii
The Berry pseudorotation is a classical mechanism for interchanging axial and equatorial ligands in molecules with trigonal bipyramidal geometry. Teaching this mechanism presents particular pedagogic problems due to both its dynamic and three dimensional character. The approach taken here illustrates these processes using interactive animations embedded in a Web page and overcomes many limitations of a printed page.
Computational Chemistry |
Molecular Properties / Structure |
Nonmetals |
Enantiomers |
NMR Spectroscopy |
Mechanisms of Reactions |
Molecular Mechanics / Dynamics