C

chemistry

Atomic Simulation Environment: A Python library for working with atoms

OpenMolcas is a quantum chemistry software package.

The key feature of OpenMolcas is the multiconfigurational approach to the electronic structure.

NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies.

Utilities for computational catalysis.

The project provides two LCAO-based Fortran codes for evaluating the electronic energies of the H2+ ion using either 1s STOs or their STO–NG Gaussian expansions. Together, they allow exploration of basis-set effects, potential energy surfaces, and electron density along the internuclear axis.

Periodic table for .NET

A Fortran program that performs a Monte Carlo simulation to study the interaction and equilibrium behavior of two water molecules using atomistic potentials and periodic boundary conditions.

Remix of IO-Rodeo's colorimeter, reusing their cuvette holder and led-sensor hardware. This version runs on ESPs, offering basic control through buttons, and advanced control through a web UI, websockets, and serial.

Website for the Aubrey group at UT Austin

Surface science tools for surface analysis techniques

Demo edition of the Sandboxels simulator for embedding on external sites.

Finite difference Hessians with ab initio methods

A small python based peak finding program. Originally based off of work carried out at Brookhaven National Labs with the Gas Phase Molecular Dynamics group using transient absorbance spectroscopy.

Standalone aMC development repository, submodule'd to MESSy & caaba-mecca repositories (mirror)

Paj web Haitian Scientific Society a.

PyMolVis is a molecular viewing program to generate high quality renders of molecules

ChemDataReader is a flexible python framework for reading and converting chemical data originating from webservers, including metadata and semantics.