Easy to install with molecular and periodic density functional theory, fast tight-binding (DFTB) and semi-empirical (MOPAC) modules, universal force fields (UFF, GFN-FF) reactive force fields (ReaxFF), and machine learning potentials. Automatically explore reaction pathways, and calculate rates with microkinetics and kinetic Monte Carlo simulations. Use COSMO-RS and other solvation methods for more accurate results in solution. We are working (EU project ReaxPro) to further integrate the atomistic and kinetics methods to computational fluid dynamics for multiscale chemical reactor simulations.

The integrated graphical user interface and flexible scripting for high-throughput and advanced workflows help you set up and analyze your calculations. The central AMS Driver takes care of advanced tasks on the potential energy surface (optimizations, complex scans, transition state characterization) with any compute engine. So you can study and optimize catalytic reactions with different levels of speed and accuracy.

• One GUI for Amsterdam Modeling Suite: molecular & periodic DFT, ReaxFF
• Accurate treatment of relativistic effects with ZORA
• Use same basis sets for molecular and periodic DFT
• 2D periodic boundary conditions for surfaces (solvation, polarization)
• Insights from bonding analysis, e.g. activation strain model for rational design
• Many spectroscopic properties, including NEXAFS
• ReaxFF: dynamics and reactivity of up to millions of atoms
• GCMC for nanocatalysts under actual p,T conditions (see also advanced exercise)
• ChemTraYzer2: automatic events and reaction rates from reactive MD
• Accurate solvation energies and solvent screening with COSMO-RS
• Other advanced environment treatments: FDE, 3D-RISM, multi-layer

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• Transition state search for Ziegler-Natta catalyst
• Automated reaction pathways: hydrohalogenation, water dissociation on ZnO
• Micro-kinetics and kinetic Monte Carlo