Physical and Theoretical Chemistry Software in the Best of the Web Directory

Physical and Theoretical Chemistry Software

  • 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.

  • CHEMKIN Collection Software

    Highlights simulation of complex chemical kinetics during the reacting flows.

  • 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.

  • 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.

  • 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.


    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.

Submit a site to this category