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.

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.

MINEQL

Explores highlights of the chemical equilibrium modeling system used for low-temperature applications.

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.

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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