Publications

Our group uses computational chemistry to study molecular structure, chemical bonding, vibrational motion, molecular crystals, and intermolecular interactions.

Selected publications are listed below. A complete publication record is available through Google Scholar and ORCID.

Complete Publication Record

• Google Scholar
• ORCID

Selected Publications

Selected publications representing the group’s research in molecular crystals, vibrational structure, intermolecular interactions, and computational chemistry will be added here.

Selected Publications

1. A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures
   J. Li, O. Sode, G. A. Voth, and S. Hirata. Nature Communications 4, 2647, 2013.
   
2. Ab initio molecular crystal structures, spectra, and phase diagrams
   S. Hirata, K. Gilliard, X. He, J. Li, and O. Sode. Accounts of Chemical Research 47, 2721–2730, 2014.
   
3. Development of a flexible-monomer two-body carbon dioxide potential and its application to clusters up to (CO₂)₁₃
   O. Sode and J. N. Cherry. Journal of Computational Chemistry 38, 2763–2774, 2017.
   
4. Theoretical investigation of the vibrational structure of the Ar–CO₂ complex
   O. Sode, J. Ruiz, and S. Peralta. Journal of Molecular Spectroscopy 380, 111512, 2021.
   
5. Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute