Software
- 61
- ilib diverse
- Organic compound library generation program using Monte Carlo randomization and property filtering.
- 62
- Atomic Mac
- An electronic version of the periodic table of elements with detailed physical and nuclear information.
- 63
- Electronic Periodic Table of the Elements
- Text-based periodic table for Unix. The source code, written in C, is available for download and use under the GNU GPL. It includes sound files that give element names and definitions out loud.
- 65
- Periodic Spiral of the Elements
- For Mac and PC, an alternative representation of the periodic table that aims to better place the lanthanoids, actinoids, and hydrogen. The program also includes extensive information about elements, their uses and their properties. Shockwave demo available online.
- 66
- Synergy Creations
- Developers of general educational software for the Macintosh platform, including Periodic Table software. Online purchasing available.
- 68
- AOMix
- A program for molecular orbital analysis. It calculates the MO compositions of the constituent chemical fragments from the output files of various quantum-chemical packages, analyzes chemical bonding using overlap populations, and generates density-of-states spectra. License required.
- 69
- Argus Lab
- Molecular modeling program for Windows9x operating systems with 3D-builder, ab initio calculation modules, and simple molecular mechanics. Includes version history, citations, and contacts in Seattle, Washington.
- 70
- Ascalaph Quantum
- Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models.
- 71
- Atoms in Molecules (AIM2000)
- Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
- 72
- CRYSTAL Home Page
- Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, licensing, and downloads available.
- 73
- Chemissian
- GUI-based program to build electronic and spin density and molecular orbital contour maps, plot experimental and CIS/TDDFT-calculated spectra, draw MO diagrams, analyze composition of MOs and calculate populations. Supports GAMESS and Gaussian outputs.
- 74
- CyberWit Diatomic
- Spectral simulation program, allowing the user to simulate laser-induced fluorescence, absorption and emission spectra of diatomic molecules.
- 75
- Environment-Dependent Interatomic Potential (EDIP)
- Codes in C and Fortran by Martin Z. Bazant to model interatomic forces in covalent solids and liquids which incorporates recent theoretical advances in understanding the environment-dependence of (sigma) chemical bonding in condensed phases.
- 76
- Extensible Computational Chemistry Environment
- Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations.
- 77
- GaussSum
- Collection of Python scripts which parse the output of Gaussian or GAMESS calculations to extract information such as the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, and MO contributions.
- 78
- MINEQL+
- Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications.