NECTAR tools, services and facilities

Fundamental research and applications of chemical thermodynamics require a series of tools, services and facilities, whose availability is of paramount importance. For instance, specific ligands/molecules and/or chemical devices with specific characteristics and properties are needed in specific contexts, while dedicated software (e.g., for experimental data treatment, speciation models, molecular models and theoretical calculations) is required for the determination of thermodynamic parameters. Associated to the latter problem, non-experts in the field need guidelines for the experimental determination of thermodynamic parameters and their analysis, especially for the less conventional types of experiments. Finally, it will be desirable for the entire scientific community to have a comprehensive database for the deposition and retrieval of reliable thermodynamic parameters.



    Providing molecules and chemical devices for specific purposes.
    Providing updated guidelines, software and services to enhance the performances of both research and applications in equilibrium thermodynamics.
    Studying molecular models by theoretical calculations and the correlation between the calculated stability and experimental thermodynamic parameters.


    Design, synthesis and characterization of new molecules, supramolecular systems or chemical devices for specific needs.
    Optimisation and setup of recommended protocols/guidelines for:
    1. correct use of different single and coupled instrumental techniques;
    2. experimental data treatment (least-square regressions, linearization procedures, PCA and other chemometric tools);
    3. evaluation of calculated data and of speciation models.

    Development of software and computer tools for:
    1. data collection (possibly customisable software to be adapted to different laboratories);
    2. data analysis and visualization of results.

    Development/optimisation of in silico modelling for the study of the stability of metal/ligand and substrate/receptor adducts; validation of the results using experimental data.
    Design and management of a database (web-based) for the deposition and retrieval of thermodynamic data (especially equilibrium constants).


One of the main outcomes of Working Group 4 is the production of PyES, an open-source software for the computation of in solution and precipitation equilibria. You can find more information and the link to download in on the Outcome section.


Dr Eugenio Alladio - University of Turin
Prof Miquel Barceló Oliver - Universitat de les Illes Balears
Prof Giampaolo Barone - Università degli Studi di Palermo
Dr Nuno Basílio - Faculdade de Ciȇncias - Universidade Nova de Lisboa
Dr Carlos E.S. Bernardes - Universidade de Lisboa
Prof Silvia Berto - University of Turin
Prof Marija Bester-Rogac - University of Ljubljana
Dr Francesca Binacchi - University of Pisa
Prof Tarita Biver - University of Pisa
Dr Axel Buchholz - Friedrich-Schiller-Universität Jena
Dr Maria Paula Cabral Campello - Instituto Superior Técnico, Universidade de Lisboa
Prof Paola Cardiano - University of Messina
Dr Lorenzo Castellino - University of Turin
Dr Isabel Correia - Instituto Superior Técnico, Universidade de Lisboa
Prof Aleksandar Cvetkovski - Faculty of Medical Sciences, University Goce Delcev
Dr Alicia Dominguez-Martin - University of Granada
Prof Mauro Formica - Università degli Studi di Urbino
Prof Vieri Fusi - Università degli Studi di Urbino
Dr Sofia Gama - University of Bialystok, Faculty of Chemistry
Dr Luca Giorgi - Università degli Studi di Urbino
Prof Roman Golubovski - University Ss. Cyril and Methodius
Dr Olivia Gómez Laserna - University of the Basque Country (EHU/UPV)
Dr Adoración Gomez Quiroga - Universidad Autonoma de Madrid
Dr Alina Gorlova - Enamine Limited Liability Company (Enamine LLC)
Dr Giuseppa Ida Grasso - University of Catania
Prof Petr Hermann - Charles University
Prof Dijana Jelić - University of Banja Luka, Faculty of Natural Sciences and Mathematics
Prof Gabriele Lando - University of Messina
Dr Ivo Leito - University of Tartu
Dr Eleonora Macedi - Università degli Studi di Urbino
Ms Francesca Macii - University of Pisa
Dr Alberto Martinez Becares - Procter & Gamble Belgium
Prof Andrea Melchior - Università degli Studi di Udine
Prof Manuel Melguizo - Universidad de Jaén
Dr Rossella Migliore - University of Catania
Prof Demetrio Milea - Università degli Studi di Messina
Dr Anna Pavlishchuk - Taras Shevchenko National University of Kyiv
Prof Winfried Plass - Friedrich-Schiller-Universität Jena
Prof Igor Povar - Institute of Chemistry, Academy of Sciences of Moldova
Prof Arūnas Ramanavičius - State Scientific Research Institute Center for Physical Sciences and Technology
Dr Martina Sanadar - University of Udine
Prof Carmelo Sgarlata - Università degli Studi di Catania
Prof Matteo Tegoni - University of Parma
Prof Alessio Terenzi - Università degli Studi di Palermo
Dr Oreste Todini - Procter & Gamble Services NV
Prof Marilena Tolazzi - Università degli Studi di Udine
Prof Nikolay Tzvetkov - Institute of Molecular Biology “Roumen Tsanev”, Bulgarian Academy of Sciences
Dr Zuzana Vargova - Pavol Jozef Šafárik University in Košice
Dr Catalina Natalia Yilmaz - Romanian Academy

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