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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.
@
          provided at NFFA-Europe laboratories by:
CNR-IOM
Italy
CNR-ISM
Italy
EPFL
Switzerland
ICN2
Spain
JÜLICH
Germany
UMIL
Italy
Europe flag This research project has received funding from the EU's H2020 framework programme for research and innovation under grant agreement n. 654360 from 1/9/2015 to 31/8/2020
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