1. Quantum Chemistry Software: Tools like Gaussian, VASP, and ORCA are used to perform electronic structure calculations. 2. Molecular Dynamics (MD) Simulations: Software such as LAMMPS and GROMACS simulate the physical movements of atoms and molecules. 3. Density Functional Theory (DFT): A widely used method for investigating the electronic structure of materials. Popular DFT codes include Quantum ESPRESSO and ABINIT. 4. Machine Learning and AI: Tools like TensorFlow and Scikit-learn are increasingly being used to predict catalytic behaviors and discover new catalysts. 5. Visualization Tools: Software such as VMD and Avogadro help in visualizing molecular structures and reaction pathways.
