What are the key software tools used in catalysis research?
Several advanced software tools are commonly used in catalysis research. Some of the most notable include:
- Gaussian: This software is widely used for computational chemistry, helping to model the electronic structure of molecules and predict reaction pathways. - VASP (Vienna Ab initio Simulation Package): Used for performing ab initio quantum-mechanical molecular dynamics simulations. - Materials Studio: A comprehensive modeling and simulation environment for materials science research. - LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator): Suitable for molecular dynamics simulations.
