Atoms and molecules in motion

Theory & Simulation Installation 3
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  • Ab-initio molecular dynamics. Trajectories obtained from the Car–Parrinello Lagrangian or from the Hellmann–Feynman forces calculated on the Born–Oppenheimer (BO) surface; several thermodynamical ensembles (NVE, NVT, NPT).
  • Temperature activated events. Location of transition states, minimum-energy paths and free energy landscapes; Transition state theory and rates.
  • Modelling the effects of complex chemical environments on a quantum-mechanical system. Quantum Mechanics/Molecular Mechanics approaches; Implicit solvents; Cavitation and pressure effects.
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Italy
Italy
Switzerland
Spain
Germany
Italy
Spain