- ADF
- Highlights the program for solutions of complex chemical problems.
- AOMix
- Develops programs for molecular orbital analysis and for the calculation of MO compositions of constituent chemical fragments.
- Atoms in Molecules (AIM2000)
- Shows a program that analyzes and visualizes molecules using the theory of Richard Bader.
- CASTEP - CAmbridge Serial Total Energy Package
- Compiles atomic-level description of materials and molecules using density functional theories.
- CHEAQS
- Calculates chemical equilibria in aquatic systems, solves speciation problems, and features customizable database of equilibrium constants.
- CHEMKED
- Provides a Windows program featuring databases, simulations, and analysis of chemical kinetics of gas phase reactions.
- CHEMKIN Collection Software
- Highlights simulation of complex chemical kinetics during the reacting flows.
- CONFLEX2000
- Shows screenshots, data sheets, and ordering information of the conformational searching and analysis tools used on Linux, Mac OS X, and Windows systems.
- CRYSTAL Home Page
- Computes electronic structures of periodic systems, density functional, and hybrid approximations.
- Extensible Computational Chemistry Environment
- Highlights graphical user interfaces for Linux systems that features visualization tools and a data management framework used for analyzing computational chemistry calculations.
- GaussSum
- Collates Python scripts used for 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.
- Jaguar
- Presents an electronic structure package used for computing properties based on different uncorrelated and correlated wavefunctions.
- MINEQL
- Explores highlights of the chemical equilibrium modeling system used for low-temperature applications.
- MOLCAS
- Program used for treatment of general electronic structure problems for molecular systems in both ground and excited states.
- Moloc
- Features structure generation, molecular mechanics, conformational search, molecular dynamics, and similarity analysis.
- Motofit
- Uses Parratt recursion and least squares fitting methods to co-refine Neutron and X-ray reflectometry data.
- MPQC
- Provides atom and molecule property computations using independent Schrödinger equations.
- PyQuante
- Offers programs that facilitates quantum chemistry methods; and discusses features, highlights, and facts of the applications.
- SHB_Interactions
- Measures the strength of hydrogen bonds and other intermolecular interactions in drug-biopolimer complexes.
- WebMO
- Shows web interface packages for quantum chemistry applications.
- WinMopac
- Used for calculating semiempirical molecular orbital using MNDO, AM1, and PM3 methods.
- YAeHMOP
- Performs calculations and visualizations of molecular and extended materials on different dimensions.
- Zeta Potential
- Assists in the calculation of zeta potentials.
- Zori
- Used for the computation of atoms and molecules using the quantum Monte Carlo method.
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