Our research integrates electronic-structure calculations, molecular dynamics and materials modeling to investigate structure–property relationships, molecular interactions and functional behavior. Computational results are developed into experimentally testable predictions and progressively validated against available evidence.
Design and characterization of molecular architectures for light harvesting, charge transfer and photovoltaic energy conversion.
Atomistic and electronic-structure modeling of nanostructures, surfaces and hybrid interfaces for catalysis, sensing and energy applications.
Molecular simulations of responsive polymers to understand hydration, conformational transitions, LCST behavior and surface interactions.
Modeling of molecular recognition, conformational dynamics and carrier–guest interactions in biomolecular and drug-delivery systems.
Design of acene-based donors and conjugated bridges to extend molecular absorption across the visible and near-infrared regions and improve charge injection in dye-sensitized solar cells.
Electronic-structure and optical modeling of size-dependent metal–support interactions, charge transfer and spectral response in palladium–graphene oxide hybrid systems.
Molecular dynamics investigation of temperature- and protonation-dependent hydration, conformational transitions and interactions with functional surfaces.
We connect molecular structure, dynamics and electronic properties with the mechanisms governing observable behavior.
We translate computational results into experimentally testable properties, trends and working hypotheses.
Models and assumptions are progressively refined through comparison with available experimental evidence.
We work with you to identify the appropriate combination of methods and tools for your scientific or industrial problem.