Physical and Theoretical Sites

Science Chemistry Software Physical and Theoretical
Science Chemistry Software Physical and Theoretical sites
Science Chemistry Software Physical and Theoretical
Science Chemistry Software Physical and Theoretical sites
ADF , the Amsterdam Density Functional program for the treatment of complex chemical problems.
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
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.
Ascalaph Quantum
Graphic interface for the quantum mechanics program PC GAMESS. Ascalaph Quantum provides the generation and editing of molecular models.
Atoms in Molecules (AIM2000)
Windows program for analyzing and visualizing molecules using the theory of Richard Bader. Demo version available.
Banned By Gaussian
Site critical of Gaussian , Inc. 's licensing practices. Reports allegations of Gaussian banning "competitors" from using their product.
CASTEP - CAmbridge Serial Total Energy Package
Uses density functional theory to provide an atomic-level description of materials and molecules.
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.
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.
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.
CHEMKIN Collection Software
Simulates complex chemical kinetics in reacting flow.
Unix program to compute the electronic structure of periodic systems within Hartree Fock , density functional or various hybrid approximations. Documentation , licensing , and downloads available.
CyberWit Diatomic
Spectral simulation program , allowing the user to simulate laser-induced fluorescence , absorption and emission spectra of diatomic molecules.
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.
An ab initio quantum chemistry package GAMESS. Developed by the Mark Gordon research group at Iowa State University. Site is not GAMESS-Uk.



Help build the largest human-edited directory on the web.
Submit a Site - Open Directory Project - Become an Editor
Directory listings are provided by Open Directory and modified by

Home | Links Exchange| Contact | Directory | Domain Name Registration | Links | My Sites

Copyleft 2005