Computational works P1-P3 and P4-P5

28 Março 2017, 14:00 • Benedito José Costa Cabral

Practical works P1-P3 and P4-P5

P1 Structure and molecular properties: introduction to the ORCA and VMD programs

P2 Geometry optimisation and vibrational frequencies

P3 Ionisation energies and hydrogen bond interactions in aggregates of simple molecules


P4 Cation-π interactions in X+-benzene complexes (X=Na,K)

 

P5  Complexation with Na+ and K+ cations and electronic properties of calix[4]arene