A cost-effective approach to studying the vibrational spectra of molecular crystals
The computational study of molecular condensed phases represents a notoriously difficult problem. The increased computational cost associated with modelling excited states is compounded by the need for larger system sizes in these materials. The EU-funded VibMolCryst project will use the hybrid quantum mechanics/molecular mechanics (QM/MM) approach to study the vibrational spectra and properties of molecular crystals. The method combines the accuracy and speed of the QM and MM approaches, respectively. This computationally affordable method is expected to aid the interpretation of low-frequency terahertz spectra – used, for instance, in the detection of explosives. What is more, it could increase the accuracy of calculated thermodynamical stabilities, which is critical for drug development.