Intra and Intermolecular Conformational Cartography for the Identification and Classification of Molecular Properties.

Advanced computational approaches in molecular mechanics, quantum mechanics, and spectroscopic experimental studies for:

• Characterizing the potential energy of molecules and understanding intermolecular interaction mechanisms.
• Constructing qualitative and easily interpretable diagrams of intermolecular interaction potential energy surfaces (iPES).
• Theoretical simulation of experimental spectra and data.
• Identifying main intermolecular interactions and locating them in the iPES.
• Analyzing binding preferences and correlating simulations with experimental data from isolated phase (supersonic expansion), gas, liquid, and solid phase studies.
• Developing optimized experimental setups for supersonic expansion, laser ablation, and spectroscopy.