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Physical and Theoretical Sites


Science Chemistry Software Physical and Theoretical
Science Chemistry Software Physical and Theoretical sites
Physical-and-Theoretical.Software.Chemistry.sciencenter.work
Science Chemistry Software Physical and Theoretical
Science Chemistry Software Physical and Theoretical sites
Physical-and-Theoretical.Software.Chemistry.science-sites.work
ADF
ADF , the Amsterdam Density Functional program for the treatment of complex chemical problems.
www.scm.com/
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-s
www.sg-chem.net/
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.
www.arguslab.com/
Ascalaph Quantum
Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models.
www.biomolecular-modeling.com/Ascalaph/Ascalaph_Quantum.html
Atoms in Molecules (AIM2000)
Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
www.aim2000.de/
Banned By Gaussian
Site critical of Gaussian , Inc. 's licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
www.bannedbygaussian.org/
CASTEP - CAmbridge Serial Total Energy Package
Uses density functional theory to provide an atomic-level description of materials and molecules.
www.castep.org/
CHEAQS Next
Windows program for calculating chemical equilibria , and solving speciation problems in aqueous systems. Includes database of equilibrium constants , publications list , terms , and free download from the Netherlands.
www.cheaqs.eu/
Chemical Kinetics Simulator Software
Interactive method for modeling the reaction simulation in inorganic and polymeric thin films. Includes history , package contents , FAQ , publications , user feedback , and download from IBM's Almaden Research Center in San Jose , California.
www.almaden.ibm.com/st/computational_science/ck/
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.
www.chemissian.com/
CHEMKIN Collection Software
Simulates complex chemical kinetics in reacting flow.
www.chemkin.com/
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.
www.crystal.unito.it/
CyberWit Diatomic
Spectral simulation program , allowing the user to simulate laser-induced fluorescence , absorption and emission spectra of diatomic molecules.
www.cyber-wit.com/products_Diatomic.html
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.
ecce.emsl.pnl.gov/
Gamess
An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.
www.msg.ameslab.gov/GAMESS/GAMESS.html

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