Department of Chemical and Biosystems Sciences

PhD ON LINE SUBSCRIPTION 2006/2007:http://dottorati.unisi.it/sitodottorati/home.asp Footprint Forum 2006: PDF document

Phd School programme: scope and aims

The PhD School programme is directed at the training highly qualitfied researchers in the area of Chemistry. The PhD students should be able to perform research in Universities, industry and public and private bodies in Italy and abroad. The aim is the acquisition of the theoretical and methodological instruments in complex molecular systems and in molecular structures, their dynamic characterisation, environmental dynamics and their organisation. The objective of the PhD programme is to prepare the students for specific investigation approaches at the level of analysis which refer to particular properties. The research is organised into Environmental Chemistry and Molecular Chemistry. The molecular and biological-environmental systems require different theoretical and experimental approaches for their study and understanding of their properties.

Within the PhD School programme, there are a number of seminars at a national and international level, with professors from other programmes. There are number of international collaborations, in which PhD students can study in foreign universities. The PhD programme is open to graduates in different disciplines (Mathemetics, Physics, Natural Sciences, Pharmacy, Engineering, Environmental Sciences, Industrial Chemistry, Economics, Agronomy, Economic Sciences, Architecture, Philosophy) and has always had the participation of graduates from different Italian and foreign universities.

Within each area, the research themes are:

1. Environmental Chemistry

a) NMR and EPR studies of biological processes of environmental interest. The study of the interaction between metals and/or xenobiotic molecuales with macromolecular receptors. Studies of the enzymatic processes in photosynthesis and the fixation of nitrogen are also conducted. NMR spectroscopy is also utilised for the metabolic and modelling studies of micro-organisms, that are crucial in the trophic chain.

b) Integrated Environmental impact assessment. A variety of methodologies are analysed for the assessment of the impacts of productive processes. Such methodologies include; exergy, emergy, life cycle analysis, ecological footprint, carbon dioxide balance, etc...

c) Thermodynamic indicators of sustainability and the rational use of energy. The study of the flow of matter and energy necessary for the maintenance of a system, analysing the sustainability of a structure within a territorial context, agricultural and environmental.

d) Thermodynamics of natural systems. Large ecosystems are investigated by the development of analysis and interpretation methods based on monitoring models using satellite data.

e) Physical chemistry techniques for conservation and restoration of cultural heritage.

f) Non-linear dynamics in chemical and biological systems. Chemical Oscillators, such as Belousov-Zhabotinsky reaction, are investigated in order to understand the periodic, aperiodic and chaotic regime in different experimental conditions. Non-linear time series analysis of mammal vocalyzations are studied.

g) Epistemological studies of the role of thermodynamics in Sustainable Development.

2. Molecular Chemistry

a) Redox characterization of inorganic molecules. This research is aimed at evaluating the redox properties of inorganic molecules and it is performed making use of electrochemical and spectroscopic techniques.

b) NMR and EPR spectroscopy and molecular dynamics calculations. The solution structure of macromolecules and of their complexes with dia- and paramagnetic metals is investigated. Moreover, cellular systems, vegetal and animal tissues are studied in order to evaluate their physiopathological state and oxidative stress.

c) Electronic ground states and excited states. Ab-initio SCF STO calculations on polyatomic molecules, using localized molecular orbitals.

d) Non-adiabatic effects in spectroscopy and molecular dynamics. Theoretical study of the coupling between nuclear and electronic motions, with quantum mechanical formalism in the energy and time domains.

e) Organic photochemistry in traditional and non-traditional solvents. Some photochemical reactions are studied, which may lead to applications in the field of organic preparatives, focusing mainly on regio- and stereoselectivity.

f) Conformation and reactivity of biological molecules. Studies of the electronic distribution and chemical and biological reactivity of several molecules with the molecular electrostatic potential method.

g) Protein crystallography and X-ray spectroscopy. These techniques are used to study the role of the metal cofactor in metabolic processes.

h) Metabolic aspects regarding toxic metal ions, e.g. Cr(VI), or endogenous metal ions, such as Cu(II) and Zn(II).

i) Molecular characterization of aggregation phenomena regarding proteins involved in several neurodegenerative diseases.

l) NMR characterization of the diffusion of macromolecules in solution.