Chemistry

GIF/PNG-Creator for 2D Plots of Chemical Structures GIF/PNG-Creator for 2D Plots of Chemical Structures- Creates pictures from structures in different formats. You can choose between GIF and PNG format. Computational Chemistry: Spartan Computational Chemistry: Spartan- General purpose modelling tool that uses modern computational methods to provide quantitative data on molecular structure, energy, reactivity, se… MOLGEN MOLGEN- Program for the automatic generation of constitutional isomers and combinatorial libraries, for Unix/Linux and WinNT/95. Free demo available. CASTEP - CAmbridge Serial Total Energy Package CASTEP - CAmbridge Serial Total Energy Package- Uses density functional theory to provide an atomic-level description of materials and molecules. OpenThermo OpenThermo- Open source program package for calculation of thermodynamic functions from molecular data. CHEAQS Next CHEAQS Next- Windows program for calculating chemical equilibria, and solving speciation problems in aqueous systems. Includes database of equilibrium constants, publications list… PyVib2 PyVib2- Permits the automatic correlation of vibrational motions of molecules thereby allowing an understanding of Raman, Raman optical activity, infrared vibrational absorption, … Quantum Monte Carlo: CASINO Quantum Monte Carlo: CASINO- Provides highly accurate quantum-mechanical calculations for atoms, molecules, polymers, surfaces, crystals and various model systems. Developed at th… CyberWit Diatomic CyberWit Diatomic- Spectral simulation program, allowing the user to simulate laser-induced fluorescence, absorption and emission spectra of diatomic molecules. Chemissian 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, analyz… Ascalaph Quantum Ascalaph Quantum- Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models. MINEQL+ MINEQL+- Chemical equilibrium modeling system for low-temperature applications. Useful in aquatic chemistry applications. GAMESS-UK GAMESS-UK- Free program derived from the original GAMESS code. Chemical Kinetics Simulator Software Chemical Kinetics Simulator Software- Interactive method for modeling the reaction simulation in inorganic and polymeric thin films. Includes history, package contents, FAQ, publi… Argus Lab Argus Lab- Molecular modeling program for Windows9x operating systems with 3D-builder, ab initio calculation modules, and simple molecular mechanics. Includes version history, cit… PyQuante PyQuante- "Python Quantum Chemistry" - an open-source suite of programs for developing quantum chemistry methods. Emphasis is on simplicity, rather than speed, but some bottleneck… MPQC MPQC- The "Massively Parallel Quantum Chemistry Program". Computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. Free, a… Banned By Gaussian Banned By Gaussian- Site critical of Gaussian, Inc.'s licensing practices. Reports allegations of Gaussian banning "competitors" from using their product. Atoms in Molecules (AIM2000) Atoms in Molecules (AIM2000)- Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available. Moloc Moloc- Molecular Design Software Suite for Irix, Linux, and Windows. Includes features such as structure generation, molecular mechanics, conformational search, molecular dynamics… AOMix 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… GaussSum 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 optimisati… Extensible Computational Chemistry Environment Extensible Computational Chemistry Environment- Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting… CRYSTAL Home Page CRYSTAL Home Page- Unix program to compute the electronic structure of periodic systems within Hartree Fock, density functional or various hybrid approximations. Documentation, li… YAeHMOP YAeHMOP- "Yet Another extended Huckel Molecular Orbital Package". Performs calculations and visualization for both molecular and extended materials in 1, 2, or 3 dimensions. Freel… Zeta Potential Zeta Potential- Zeta is a free (GPL) computer program which can be used to calculate the zeta potentials. WebMO WebMO- Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available for download; pro version also available. ADF ADF- ADF, the Amsterdam Density Functional program for the treatment of complex chemical problems. CHEMKIN Collection Software CHEMKIN Collection Software- Simulates complex chemical kinetics in reacting flow. Thermodynamic Modeling Thermodynamic Modeling- About equilibrium composition, thermodynamic modeling, thermodynamic properties of substances, real gas properties, and computational thermodynamics. Gamess Gamess- An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk. Periodic Spiral of the Elements 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 progra… Electronic Periodic Table of the Elements 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 soun… Atomic Mac Atomic Mac- An electronic version of the periodic table of elements with detailed physical and nuclear information. Synergy Creations Synergy Creations- Developers of general educational software for the Macintosh platform, including Periodic Table software. Online purchasing available. Kalzium Kalzium- Free periodic table program for the KDE desktop environment. MTDATA - Thermodynamics and Phase Equilibria Software MTDATA - Thermodynamics and Phase Equilibria Software- MTDATA - Windows software and thermodynamic databases for the calculation of chemical speciation and phase diagrams. Covers … Ceramic Chemistry and Database Software Ceramic Chemistry and Database Software- INSIGHT oxide chemistry glaze recipe calculation and FORESIGHT ceramic database ReactionKineticsLive ReactionKineticsLive- Interactive real-time software to visualize chemical kinetics. Teachers can use it to enhance chemistry lessons or give it to students for independent explor… Chem1 Chem1- Guided, interactive instruction in general chemistry at the college and advanced high school levels. Demos for Windows and Macintosh. Licensing information available. Molecular Conceptor Learning Series Molecular Conceptor Learning Series- Interactive, computer-based learning suite that teaches the principles and techniques used in drug discovery. Modules include medicinal chemis… Academy Savant Academy Savant- Corporate training and college/university-level courses on CD and video on chromatography (HPLC, GC, LCMS, GCMS), spectroscopy, basic laboratory skills, safety and… Chemistry Software and Science Teaching Resources Chemistry Software and Science Teaching Resources- Interactive Windows chemistry teaching software specially designed for whole class use in schools. Titles include: 'Atom Builder… OrChem OrChem- An interactive multimedia tutorial and test software tool for high-school and undergraduate university chemistry students and instructors. For Windows; demo version availa… ChemTutor ChemTutor- Windows program that covers the full curriculum of a typical first or second chemistry course at the high school or university level. Online ordering available. Model Science Software Model Science Software- Develops simulation software for education, such as Model ChemLab, which can be used for distance learning over the Internet. Chemware Chemware- Educational Windows software and shareware for General, Organic, Analytical and Physical Chemistry. For use in high school and college. Ordering information available. Chem-It Chem-It- Free Windows software for novice Chemistry students. Includes periodic table and conversion charts. Lab Check Laboratory Grading Program Lab Check Laboratory Grading Program- A complete high school chemistry laboratory program. It includes 22 beginning level and ten advanced level chemistry experiments, and a compu… Chem1 Concept Builder Chem1 Concept Builder- Instructional software for general chemistry. Provides access to demo version, frequently asked questions and support resources.