Description: 

In this training session, take a first-hand look at:

• How to calculate accurate structural properties of paracetamol with aid of Van der Waals methods.

• How to calculate elastic constants and moduli through MedeA MT.

• How to calculate NMR properties using VASP as the computing engine.

• How to obtain coefficient of linear thermal expansion as well as Gibbs free energy of paracetamol polymorphs with MedeA Phonon.

• How to calculate heats of sublimation of paracetamol polymorphs in the convenient flowchart.

Tutorials:

• Introduction to MedeA VASP: Learn how to set up and run VASP first principles calculations with MedeA.

• Phase Stability of ZrO2: Learn how to calculate the phase stability of ZrO2 phases from Gibbs free energies using MedeA Phonon.

• NMR Properties of Alanine: Learn how to calculate the Nuclear Magnetic Resonance (NMR) property of materials with MedeA VASP.

• Introduction to MedeA MT: Elastic Properties of TaN: Learn how to calculate the mechanical properties of crystals with MedeA MT and MedeA VASP

• Exploring Molecular Crystal Polymorphs with MedeA: Learn how to utilize MedeA tools to calculate the structural, mechanical, Nuclear Magnetic Resonance (NMR), and thermodynamic properties of paracetamol polymorphs