We apply advanced methodologies to problems involving molecular, biomolecular and materials systems. From electronic-structure calculations and molecular dynamics to computational screening and the study of surfaces and interfaces, each project is designed around its scientific objectives and the characteristics of the system under investigation.
Projects may be structured as preliminary computational studies, full molecular-modeling investigations or screening pipelines, with scope and methodology defined according to the scientific problem.
Electronic-structure calculations, geometry optimizations and investigations of excited states, reactivity, reaction mechanisms and transition states.
Atomistic simulations of molecular, biomolecular and materials systems, combined with conformational analysis and advanced sampling methods to investigate dynamics, stability, interactions and free-energy profiles.
Modeling of semiconductors, defects, adsorption processes and interfaces to relate structure, electronic properties and functional performance.
Prediction and interpretation of optical and spectroscopic properties, excited states, density of states and charge-transfer processes.
Automated workflows for the evaluation, comparison and selection of molecules, drug candidates and materials, including large molecular and materials libraries.
Investigation of catalysts, battery materials, ion migration, electrochemical properties and electrode–electrolyte interfaces.
We define the scientific problem, the objectives of the study, the available information and the expected outcomes.
We select the models, methods, level of theory, configurations to be examined and computational resources required.
We prepare the systems, perform the calculations and simulations, and assess the reliability of the results.
We interpret the results and organize them into data, visualizations and scientific reports consistent with the agreed objectives.
Joint research projects, publications, thesis projects and training activities developed with universities, research institutions and other scientific partners.
Specialist computational services delivered within the University’s institutional framework, with objectives, methods, timelines, deliverables and confidentiality terms defined for each project.
Initial analysis of the problem, model definition and preliminary assessment of the methods to evaluate feasibility, potential limitations and the resources required.
Third-party services are provided within the institutional framework of the Department of Drug and Health Sciences at the University of Catania.
The scope of the work and the associated cost are defined for each project according to the effort required, the complexity of the system, the methods employed and the computational resources needed.
The amounts reported in the approved economic valuation table are indicative and do not constitute fixed fees.
The catalogue of services and the corresponding economic valuation table were approved by the Board of Directors of the University of Catania on 27 May 2026, following the resolution adopted by the Council of the Department of Drug and Health Sciences on 5 May 2026.
We assess the scientific problem and identify the methods, tools and resources best suited to the objectives of the project.