We develop and apply computational chemistry methods to understand and predict the structure, properties and behavior of these systems. We combine quantum chemistry, molecular dynamics, materials modeling, multiscale approaches and AI-assisted workflows, selecting methods and levels of description according to the scientific problem.
Electronic-structure methods for investigating molecular structure, reactivity, excited states and spectroscopic properties of molecules and materials, including reaction mechanisms and transition states.
Atomistic and coarse-grained simulations to investigate dynamics, conformational behavior, solvation and interactions across molecular, biomolecular and materials systems, including sampling methods and free-energy analysis.
Computational modeling of nanomaterials, surfaces, interfaces, catalysts and functional materials to investigate structure, stability, defects, adsorption processes and functional performance.
Automated workflows for evaluating, comparing and selecting molecules, drug candidates and materials using electronic, structural and physicochemical descriptors.
Modeling of photoactive materials, semiconductors and systems for energy storage and conversion, including analysis of electronic structure, charge transfer, interfacial processes, ion migration using NEB methods and electrochemical properties.
Theoretical prediction and interpretation of spectra and spectroscopic signals, together with the characterization of key electronic, optical and structural properties of molecules and materials.
We work with you to identify the appropriate combination of methods and tools for your scientific or industrial problem.