Molecular Spectroscopy (Prof. Assunta Morresi)

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Research area: Structural and dynamical properties of systems with different degrees of complexity, from simple molecular liquids to cells and tissues, are studied with a range of spectroscopic techniques including: High Resolution Raman, THz Raman and depolarized Rayleigh scattering, microRaman mapping, SERS, FTIR and ATR-FTIR, Brillouin, UV-Raman, time domain non-linear spectroscopy.

Main Topics

- Biophysics of lipid membranes in liposomes, extracellular vesicles and cells. ATR-FTIR and microRaman spectroscopic techniques to characterize the thermotropic and lyotropic properties of the bilayer;

- FTIR, Raman and Brillouin study of denaturation and aggregation properties of globular proteins: the formation of amyloid fibrils and protein hydrogels;

- MicroRaman spectroscopy of cell lines in vitro: from band assignment to mapping studies as diagnostic tools;

- MicroRaman, microBrillouin spectroscopy and mapping of human bone and cartilage;

- Extended depolarized light scattering investigations of hydration properties of biomolecules (osmolytes, carbohydrates, peptides and proteins);

- Biobanking of biological samples of human origin: scientific, biopolitical and governance aspects, to explore the possible different ways of the managements of the new uses of the human body, alone and in its separate parts, and thus the paths with which new technologies affect and shape society;

- Dynamics of self-assembled systems by non-linear optical multidimensional spectroscopy;

- SERS study of nanohybrids for biomedical applications;

- Structure and dynamics of aqueous and organic electrolyte solutions, ionic liquids and deep eutectic solvents;

- Vibrational spectroscopy of pharmaceuticals.

Computing, Theory and Experiments of Dynamics and Kinetics Studies of Chemical Processes (Prof. Fernando Pirani)

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Research area

Unit: Chemical Reaction Dynamics (Coordinator P. Casavecchia)

The dynamics of elementary gas-phase reactions of a variety of atoms (such as O, N, C, Cl, S) and radicals (such as OH, C2, CN) with simple as well as complex molecules (from H2 to hydrocarbons) of interest in atmospheric-, combustion- and astro-chemistry, are investigated by using the crossed molecular beam scattering technique with mass-spectrometric detection. Recently, the technique of the “soft” electron-ionization for product detection, which permits to suppress the dissociative ionization of interfering species, has been successfully implemented for the first time. This technique permits to identify all possible reaction products from a multi-channel polyatomic reaction, characterize their reaction dynamics, and determine the branching ratios. Recently, a new laboratory has also been built, where characterization of the internal quantum states of the atomic and radical beams used in the crossed beam reactive scattering studies, is accomplished by using the techniques of Laser-Induced-Fluorescence (LIF) and Resonance-Enhanced-Multi-Photon-Ionization Time-of-flight (REMPI-TOF). Very recently, the capability of studying radical + radical reactions in crossed-beams (such as O + allyl and O + methyl) has also been developed. For simple systems the experimental results are often compared with theoretical predictions from quantum and/or quasiclassical scattering calculations on ab initio potential energy surfaces.

Unit: Collisional studies with molecular beams: Molecular alignment, potential energy surfaces and photoionization (Coordinator F. Pirani)

Collisional studies are carried out with an experimental apparatus using effusive and supersonic molecular beam sources, a rotating slotted disks velocity selector, a magnetic analyzer, a scattering chamber, and a quadrupole mass spectrometer measuring beam intensity and its attenuation. Cross section measurements, performed under high angular and velocity resolution conditions, provide quantitative information on the intermolecular interaction between projectile and target. A parallel effort is performed to understand the nature and to model the behavior of the relevant potential energy surfaces. Applications involve the study of the stereodynamics of elementary processes in chemical kinetics, laser emission, energy transfer processes, ionization phenomena, neutral and ion molecular reactions of interest for combustion, astrophysical chemistry, and molecular absorption at surfaces of interest for catalysis.

Unit: Computational Dynamics and Kinetics (Coordinator N. Faginas Lago, in collaboration with Prof. A. Laganà)

Design and execution of accurate quantum, classical and semiclassical calculations of probabilities, cross sections and rate coefficients of chemical reactions relevant to the modeling of gas phase processes of interest for technological and environmental problems (air pollution, spacecraft re-entry, laser technologies, cold plasmas). Molecular dynamics approaches to the design and simulation of chemical processes for innovative materials and biological applications. Design and implementation of algorithms aimed at estimating observable properties of molecular systems on parallel and distributed platforms. Management of the COMPCHEM Grid Virtual Organization and development of software tools for the evaluation of user and service quality. Virtual reality applications to molecular sciences, e-learning and virtual campuses. Modeling of environmental problems of secondary pollutant production in the atmosphere.

Unit: Theory of elementary chemical processes (Coordinator V. Aquilanti)

Quantum and Semiclassical theory for elementary chemical reactions involving three and four atoms. Hyperspherical harmonics and their discrete analogues for the quantum treatment of reactive collisions. Theory of nonadiabatic processes, cold collisions. Hyperspherical approach semiclassical and classical dynamics of to many-body systems. Chirality manifestations in molecular collisions. Potential energy surfaces of tetratomic chiral molecules, internal modes with inversion of chirality. Atom-chiral molecule collision simulations. Hyperspherical representation of potential energy surfaces. Quantum and semiclassical spin networks and application to molecular dynamics and spectroscopy. Exact calculation and asymptotic approximation of nJ symbols, detailed properties for n=2,3 and disentangling of growing complexity spin networks in the classical limit.

Unit: Role of elementary reactions in astrochemistry and gas-phase prebiotic chemistry (Coordinator: N. Balucani)

The experimental study of elementary reactions of interest in astrochemistry and gas-phase prebiotic chemistry is achieved by means of a Crossed Molecular Beam Apparatus with Mass-Spectrometric detection. The experimental results are interpreted in the light of ab initio and RRKM calculations. The implications in the chemical evolution of interstellar clouds and planetary atmospheres up to prebiotic molecules are assessed.

Biodiversity and Ecology (Prof. Roberto Venanzoni)

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Research area: The group carries out basic and applied research on a wide range of living organisms, from mushrooms to plants (algae, mosses, lichens, cormophytes), invertebrates (rotifers, crustaceans, insects, bryozoa) and vertebrates (cyclostomes, fishes, tetrapods), with laboratory and field studies, by means of morpho-functional, behavioural, genetic and ecological investigations. Particular attention is devoted to the analysis of biodiversity at the level of population, species, community and landscape and to organism/environment interactions, qualitatively and quantitatively evaluated at both local and global scale. Investigations aim to widen knowledge on plant and animal biology, to maintain environmental sustainability and to enhance biodiversity conservation.

Specific research objectives

- Taxonomy and systematics of fungi. Fungal biodiversity (alpha, beta and gamma) at the level of sporophores, mycelium and mycorrhizae; Integration of macro- and micro-morphological, chemical, ultrastructural, biomolecular, and cytological analysis; In vitro culture.

- Phytochemical characterization of plant and fungal extracts. Isolation and structural determination of natural molecules with biological (antimicrobial, antioxidant and allelopathic) activities; Control of plant- and human-pathogenic fungi by using plant/fungal extracts and natural allelochemicals.

- Plant Biodiversity. Micro- and macro-morphological, molecular, palynological traits; Flora inventories, distribution, cartography; Red-Listing; Population dynamics, decline, die-back; In situ/ex situ conservation; Crop Wild Relatives; Germplasm characterization.

- Plant nuclear cytology. Study of the plant genome organization in relation to organismal development and environmental adaptation. Molecular cytogenetics. Use of molecular markers for cultivar identification and food traceability.

- Vegetation. Phytosociological analysis, Vegetation dynamics, Ecological modelling of plant communities, habitats and landscape; Habitat Red-Listing; Environmental monitoring/reporting; Spatial analysis by GIS; Analysis of pressures and impacts and land use planning.

- Aerobiology and pollen-related environmental monitoring. Identification of plant species releasing allergenic pollen; Phenological phases, flowering periods; Airborne pollen monitoring; Pollen as bioindicator of air pollution and plant health and/or fitness; Allergological implications, pollinosis.

- Morphology and ultrastructure of marine and freshwater invertebrates. Fine organization of marine invertebrates (sponges, corals) and aquatic insects (Ephemeroptera, Odonata, Trichoptera) with particular attention to the relationship between organisms and environment.

- Biomarkers of contaminant-mediated oxidative stress in freshwater organisms. Integrated biochemical and molecular assessment of environmental stress and animal welfare.

- Freshwater Plankton. Biology and ecology of phyto and zooplankton. Eutrophication and toxic algae.

- Freshwater Bryozoa. Biology, ecology, morphological taxonomy and molecular characterization.

- Freshwater macroinvertebrates. Biology, ecology and conservation of invertebrates. Bioindicators and bioassessment.

- Tetrapods. Biology, ecology and conservation; Wildlife management; Forensic zoology.

- Ichthyofauna. Morphological, molecular, biological and ecological traits; Species Red-Listing; Population dynamics and management; Invasions and alien species; Organism and environment interactions; Environmental and Faunistic Spatial Analysis.

- Limnology. River management and Protection; Minimum and Ecological Flow.

- Ecological modelling. Ecosystem thermodynamics; ecological indicators and biodiversity measures; population dynamics and habitat selection in aquatic species.

- Impact of environmental-climate changes on lake hydrology, hydrochemistry and communities; paleolimnology; penetration of alien species in aquatic ecosystems.

- Insects sensory biology. Ultrastructural, electrophysiological and behavioural investigations are performed to clarify the functioning of insect sensilla and their role in perceiving environmental cues, with theoretical and applied scopes.