Ionisation energies and hydrogen bond interactions in aggregates of simple molecules
21 Março 2017, 14:00 • Benedito José Costa Cabral
Practical works P1, P2 and P3
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