ReaxFF Parameterization
Develop and validate reactive force-field parameters against quantum-mechanical reference data to ensure reliable simulations.
ReaxFF
Reactive molecular dynamics for complex chemical transformations.
RESEARCH TOPIC 04
Track Chemical Reactions at the Atomistic Scale
ReaxFF enables large-scale reactive simulations of structural evolution, interfacial reactions, and catalytic mechanisms beyond the spatial and temporal scales accessible to quantum calculations.
Reactive Force FieldMolecular DynamicsReaction MechanismsAtomistic Simulation
Reactive Molecular Dynamics
Simulate bond formation, dissociation, and structural evolution across large systems and extended timescales.
Mechanistic Analysis
Analyze reactive trajectories to identify atomistic pathways and mechanisms underlying chemical and catalytic reactions.
Research areas
All research