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Chemistry

ChemToolBox
ChemToolBox, the swiss knife of the lab worker, is a freeware which contains numerous scientific data very useful in a laboratory. Thanks to its own database, ChemToolBox will easily substitute to the time-consuming use of scientific books (such as Handbooks) or online databases.
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Virtual Chemistry Lab
The purpose fo this program is to create a virtual chemistry laboratory to help students who study chemistry for the first year and for their teachers. The program is consistent with the study program in the 7th grade when the students have to study this subject for the first time.
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BKChem
BKChem is a free chemical drawing program.
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MolWorks
MolWorks is an integrated software tool for molecular design.
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ACD/ChemSketch
ACD/ChemSketch is an advanced chemical structure drawing tool.
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KnowItAll Academic Edition
It is chemical structure drawing tool developed using Bio-Radís well known Chem Window Software. The Academic Edition offers a complete range of chemistry presentation tools.
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Avogadro
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
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BK Periodic Library
Periodic Library is an interactive periodic table of the elements. But it is more than simply a computerized version of the standard periodic table. It takes full advantage of your computer's capabilities to give you an in-depth look at the elements that make up our earth, the solar system, the galaxy... well, let's just say everything.
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MOPlot
MOPlot - visualization program for fast molecular orbitals plotting from the outputs of the Gaussian 03/98/94, Molcas, Gamess/US quantum chemical calculation packages. This Molecular Orbital Plotting Program will prove to be easy-to-use and very efficient.
MOPlot can display:
- Geometries, including the Cartesian coordinate axes, atom numbers according to the geometry definition in the calculation. Molecules can be turned in all directions under mouse control, or, for more precision, using the controls in the "camera" menu. Bonds can be displayed as cylinders or as simple lines.
- Mulliken atomic charges, group charges (charges of hydrogens summed into heavy atoms), and atomic spin populations (for open shell systems), if the corresponding information is available in the output of the calculation.
- Molecular orbitals (hence the name of the program), according to the protocol defined by Haselbach and Schmelzer and described below. MO's can be from RHF; UHF alpha/beta (cf switch in the "MO" menu), or CASSCF calculations. SCF MOs are ordered by energies, CASSCF MOs or natural orbitals are ordered by occupation numbers.
- Normal vibrations, both as displacement vectors and in animated form. For complex molecules where the calculation of the displacements may become slow, a "loop" mode is available to speed up the animation.
- The gradient difference and derivative coupling vectors at conical intersections, as well as any linear combination of the orthonormalized vectors.
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QMForge
QMForge is a program used to analyze the results of quantum chemistry (DFT) calculations. Gaussian 98/03, ADF, GAMESS (US), GAMESS (UK), PC-GAMESS, Jaguar, and ORCA files are supported. The following analyses are available:
- Mulliken Population Analysis (MPA)
- C-squared Population Analysis (SCPA)
- Overlap Population Analysis (OPA)
- Mayer's Bond Orders
- Charge Decomposition Analysis (CDA)
- Fragment Analysis.
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Acid Calculator
Acid Calculator can assist the winemaker in correcting the acidity (TA) level of wine. The winemaker simply defines the method of raising or lowering TA, the existing and desired TA levels, and batch size. The calculator will then calculate the additions needed to bring the wine to the desired TA level.
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Sulphite Calculator
Sulphite Calculator can assist the winemaker in calculating the correct amount of sulphite to add in order to achieve desired free SO2 levels in wine. Many tables have been devised for this purpose, however these tables are relatively inflexible in that each table is normally designed for particular sulphite forms (e.g. 10% potassium metabisulphite solution). These tables may not correspond to the practices of the individual winemaker. With Sulphite Calculator, the winemaker can precisely define the sulphite source, sulphite form, and batch size. The software can then calculate the exact amount of sulphite required in order to obtain desired free SO2 levels.
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Chemix
This small Flash utility will help you to draw lab apparatus (the most common ones) and compose them into a whatever you want. It is NOT a professional's tool, but it's relatively good for quick presentations and also quite simple to use (although editing is rather quirky). There is no help to this file, but I believe this program is so simple that you can figure it all out.
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Periodic Table
Application containing all the elements of the Periodic Table along with images of the elements in their natural state.
Features include:
- Detailed information on each element
- Images for each element (126 images in total)
- Glossary
- Graphs of important element properties
- Biographies for the element discoverers
- Interactive display allows you to view the states of the elements at any temperature (from 0 - 6000 K)
- Search the all of the element, biography and glossary pages
- Electron shell diagrams of each element
- Atomic width diagram
- Element names and the majority of the applications buttons are now available in eight different languages.
The version 2.0+ Periodic Table requires a screen resolution of 1024x768 or greater.
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Chemistry True Type Font
Chemistry specific TrueType font set contains an assortment of characters including:
- equilibrium double arrows
- orbital boxes with 0, 1 and 2 electrons
- a number of characters at 90 and 45 degree angles including: pairs of electrons, single and double bonds, dotted lines, single arrows and bond projections
- delta + and delta - (as single characters)
- triple bond (identity)
- not equal to, much greater than, etc.
- larger sized minus sign.
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SweetMollyGrace
SweetMollyGrace is a suite of freeware tools for automating work of rendering and animating molecules. Imports molecules in PDB, MOL XYZ format (Babel) Generates high quality images of molecules using raytracing tools (Povray and Raster3D). Makes 4 kinds of animation (only rotation around axes) using frames generated by Povray, Raster3D, Rasmol and Qmol. Saves animation in AVI, MPEG, GIF, MOV and FLIC. Generates and views 3D files (without texture) in the following formats: VRML (WRL) Autocad (DXF), 3DStudio (3DS) Wavefront (OBJ) Lightwave (LWO) DirectX (X) and RAW. Imports and manages POV and VRML files generated by Accelrys "ViewerLite 5.0" (not included download). Makes and views Postscript (PS) images.
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