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ISSN 2309-5911

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An ECTN Association Publication since 2000 - December 2013, Vol. 14, N. 06

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The EC2E2N Resident Editor and the Editorial Board wish you

Merry Christmas and Happy New Year 2014 ... May all your wishes be fulfilled
Geseënde Kersfees en voorspoedige nuwe jaar 2014 ... Mag al jou wense vervul word

Merry Christmas and Happy New Year 2014 ... Kwangathi sonke izifiso zakho zigcwaliseke
Feliĉan Kristnaskon kaj Bonan Novjaron 2014 ... Eble ĉiuj viaj deziroj plenumigxos
Et Verbum Caro factum, et avertat MMXIV ... Ut vota omnia fiant

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  • Foreword, by Noelia Faginas-Lago, Perugia IT
  • Association and Network: 
    A Joint ECTNA, COST and EUREKA Initiative for Sustainable Entrepreneurship; ECTNA Student Contest 2nd Edition; EC2E2N Network websites and NewsLetter; EC2E2N Working Group Activities (Work Package 02: Enhancing Professional Abilities - The first survey is on-line!; Work Package 03: Entrepreneurship - Activity Report ).
  • Virtual Education Community: EChemTest Test Center's Activities
  • Computational Chemistry: Research and education
    The capability of Computational Chemistry; Novel Au(I)-based Molecular Catalysts: From Know-How to Know-Why; SUCCESS STORY: Research and Education in Theoretical Chemistry ar EÖTVÖS University of Budapest, Hungary; Computational chemistry for research and research based education; Computational Chemistry got Nobel Prize; Molecular Simulations for Research Based Education; Accurate theoretical investigations of elementary processes in neutral and ionic systems relevant for the modelling of complex environments and applied processes.)
  • Green Chemistry: 
    Some reflections about Green Chemistry Education from Latin America: the role of the IUPAC projects (Green Chemistry in Latin America (IUPAC 2002-064-1-300); Toward a core organic chemistry curriculum for Latin American universities (IUPAC 2002-010-1-050); Sustainable Education and Environmental Development (SEED) in Latin America (IUPAC, 2009-014-2-300); Green Chemistry in Higher Education: toward a green chemistry curriculum for Latin American and African universities (IUPAC 2013-041-3-300).
    Green Chemistry Conferences (4th International Congress on Green Process Engineering | 7th-10th April, 2014 in Sevilla, Spain).
  • News from: 
    Africa (South-Africa: IUPAC 2013 Distinguished Women in Chemistry Award; Mauritius: ICPAC 2014 Announcement; Nigeria: Abuja International Conferences: Proceedings 2013 and Announcements 2014); Europe (Czech Republic: Czech Chemical SocietyPoland: IYCr 2014 and Contest in Polish Language "Kryształy w życiu człowieka"; Portugal: ICCSA 2014 - International Conference Computational Science and its Applications Theme; France: Book - Electrons in Molecules : from Basic Principles to Molecular Electronics); South-America (Brazil: Congress joined events, to be held at Foz do Iguaçu PR, Brazil / August 27-30, 2014: 2nd ICSE - International Congress of Science Education and 15th Year of the Journal of Science Education; Invitation to the “Green Chemistry Section (GCS)” at the Brazilian Chemical Society Annual Meeting (RASBQ)).
  • Conference's Agenda



Dear EC2E2N2 Newsletters readers,


Computational Chemistry: Research and education

It is my honor  to be invited as guest editor for the issue of EC2E2N NewsLetters dedicated to the subject of the last Nobel Prize in Chemistry : Computational Chemistry. Read.

Until 2013 the topic or area of computational chemistry had not ever been awarded a noble’s prize, because one problem or difficulty of Computational chemistry is that the definition of matter is not clear, and covers areas that are included inside other arguments, but the link between all branches within computational chemistry is that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. At the day of today, research in computational chemistry is limited by the “ability”, “power” of calculating machines used for the simulations, hence we can consider that without some tools like clusters, GRID, supercomputers .... we are not able to understand how means the chemistry so we can not understand the life of everyday.

Computer simulations provide a growing number of information concerning the form of many biological molecules and the way they perform their duties in a living organism. However, if you try to conduct simulations of increasingly complex biological molecules in the aqueous you will come again within the limits of computer technology and the cost of utilization of supercomputers. When scientists publish models of biological molecules, usually representing them with bright colors on uniform background: now you know that the environment in which these molecules are, the water is as important as the structure itself. Techniques developed by the winners of the prize’s Nobel include molecular dynamics (MD) which tries to simulate the real life movement of complex entities like proteins, along with electrostatic calculations which try to calculate the attraction and repulsion between charged atoms and molecules.[1]

For me, as guest editor and as head of the library of computational chemistry EChemTest is an honor to present the work of research and education that are developing in Europe. These contributions show that the reviewers of the contents of the computational chemistry library do a high level research and try to take the computational chemistry inside of the master-bachelor chemical sciences Degree in any European university.

Enjoy your reading!

Dr. Noelia Faginas-LagoGuest Editor
Chemistry Department, University of Perugia, Italy 


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[1] Michael Levitt, Britt H Park, Water: now you see it, now you don't, Structure 1, Issue 4, 1993, 223-226
>Link to Science Direct article

Association and Network

flag_eu-fr_france.gif Anthony Smith, CPE Lyon, France (EU)
ECTN Association Secretary -
 - URL: 
Network Coordinator - Contact: - URL: 

ECTN Association General Assembly and EC2E2N Plenary Meeting 2014

flag_eu-es_spain.gif by Sanjiv Prashar, Madrid ES - Contact:

The 2014 General Assembly and Plenary meeting will be held at the Autonoma University of Madrid campus in Madrid, Spain, on 24-27 April 2014. The meeting will start on Friday 25 April at 9h00, so participants are expected to arrive on Thursday 24 April. There will also be Label Committee, VEC committee, Intensive Schools and student contests committee and ECTN Association Administrative Council meetings on Thursday afternoon. The meeting will end at the end of the afternoon on Saturday so that most people will leave on Sunday 27 April.

ECTN Association

A Joint ECTNA, COST and EUREKA Initiative for Sustainable Entrepreneurship

flag_eu-it_italia.gif by Antonio Lagana, Perugia IT (E.U.) - Group Leader - Contact:

As part of the WG3 EC2E2N 2 activity the COST CMST (Chemistry and Molecular Sciences and Technologies) Domain committee was asked to start a joint activity on sustainable entrepreneurship. The response was highly positive and a joint meeting with ECTNA and EUREKA with COST was arranged on December 2 (2013) in Brussels. The object of the meeting was the organization of the "COST Actions – A Great Opportunity as Incubators for Molecular Science and Technology" event to be held in Brussels by the end of  March 2014. During that event that will be sponsored by the COST office will take part high ranking officials of the EU. ECTNA will contribute to the event by bringing in the discussion the four activities of the WG3 of its EC2E2N 2 project (namely: employment survey, postmaster school on self entrerpeneurship, cluster of spinoffs, ombrella organization) which are reported elsewhere in the present issue of the Newsletter.

ECTNA Student Contest 2nd Edition

flag_eu-it_italia.gif by Gino Paolucci, Venice IT (E.U.) - Leader - Contact:

Last November 30th the final evaluations of the 12 artworks participanting in the international phase of the ECTNA Student Contest 2nd Edition have been completed . The final assessments took part in the national coordinators from 12 countries from the 18 initially available to participate. The final ranking is as follows:

  • 1° place Artwork 7, “ Chemistry Around Us”, 72.83/100 points
    by  Angelika Piszczek, Liceum Ogòlnokształcące im. Marii Sklodowskiej-Curie w Starym Sączu , Poland.

  • 2° place Artwork 3, “Chemistry is…..”, 56.05/100 points
    by  Jim Goosens, Katholieke Hogeschool Leuven, Belgium

  • 3° place Artwork 4, “Imagine Life Without Chemistry”, 49.31/100 points
    by Kristof Kantar, Eötvös Loránd University, Budapest, Hungary

  • 4°  place ex-equo:

Artwork 8, “Green Chemistry Synthesis” , by Sesia S., Miravalle A. Roati J. Avonto P., Sgarlata N., I:S Sobrero, Casale Monferrato, Italy
Artwork 2, „Chemistry in Laundry Detergents” , by Anna Beránková and Sandra Hejdová, Masarykova Strední škola Chemická,Prague, Rep. Czech
Artwork 5, “Chemistry and Medicine (Iatrochemistry”, by Orsolya Sárosi, Eötvös Loránd University, Budapest, Hungary
Artwork 12, “Wink at Chemistry”, by Kiss L., Szendi Horvàth F., Turòczky M., Bethlen Gabor Reformatus Gimnàzium,  Hodmezovasarhely, Hungary.
Artwork 6, “Application of Chemistry in Sport Angling”, by Paulina Kordziak, Liceum Ogòlnokształcące nr 3 w Dąbrowie Gòrniczej, Poland
Artwork 9, “Chemical Rescue in the State Fire Service”, by Wojciech Rogòż,I Liceum Ogólnokształcące w Olkuszu, Poland
Artwork 11, “Fields of Chemistry in HIV/AIDS”, by Ildiko Sebyll Onbasi, Vienna Universtity of Technology, Austria
Artwork 10, “M.O.F. Metal Organic Frameworks”, by Gauthier Pierre-L., Trille Virginie, Dazon Claire, INP-ENSIACET, France
Artwork 1, „Influence of Ethinylestradiol on Nature”, by Alice Simonovà, Masarykova Strední škola Chemická, Prague, Rep. Czech

All artworks after the third place were ranked fourth ex-equo given the small differences between them. The ECTNA Student Contest 2nd Edition has had considerable success and this I must give credit to the national coordinators who selected during the national phase the 12 artworks (from 7 countries) that have also participated in the international phase. The web page of the contest, organized and managed by the University of Thessaloniki group was visited to date by 11919 people from 104 countries. I hope in the future edition we’ll be able to increase the participation of a higher number of countries. 

EC2E2N Network

Network websites and NewsLetter

flag_eu-fr_france.gif by Pascal Mimero, CPE Lyon FR (E.U.) - EC2E2N Communication Manager and Editorial Board Chair - Contact: 

Websites: I am glad to inform you that the new Network website is now open and accessible via or; the previous section hosted at CPE server location, will not anymore be updated, but will be maintained over the following months, with a routing procedure from the old to the new plateform, in order to not cut former links. According to the traffic rate, the former CPE server location may be shut down in one year time from now. All pages dealing with both period EC2E2N-1 and EC2E2N-2 Work Packages are moved and in operation now.

The next move will concern the Label Committee section.

NewsLetter: The next edition is a Special one, dedicated to Green Chemistry Education. If you'd like to contribute, you can contact either the Guest Editors or the Resident Editor from that page URL: 


EC2E2N Working Group Activities

Work Package 02: Enhancing Professional Abilities - The first survey is on-line!   

flag_eu-it_italia.gif by Eugenio Caponnetti, Palermo IT (E.U.) - Group Leader - Contact:

Dear Colleagues,

Activities of Work Package 2 ("Enhancing Professional Ability"), in the frame of the EC2E2N 2 project, is getting into the action more and more! The first survey is on line and it deals with the current situation in Europe concerning retraining initiatives, and an analysis of the labour market needs. At the end, a database will be created and it will provide information on the possibilities for re-training all over Europe. I would appreciate a lot if you will find few minutes of your precious time to fill the questionnaire that you will find at this web address:

In this way, you will give a great contribution about how to enhance the professional abilities in chemical and educational fields.

Best wishes
Eugenio Caponetti

Work Package 03: Entrepreneurship - Activity Report 

flag_eu-it_italia.gif by Antonio Lagana, Perugia IT (E.U.) - Group Leader - Contact:

The activity of working group 3 has been quite intense in the last months. 

Activity 1 - Employment Survey for European Chemists. This activity is now undergoing in several European countries under the coordination of R. Salzer. Members of the European Chemistry Association EUCHEMS have been invited to fill the questionnaire (ECTNA members are urged to participate actively to such initiative) and the website of the Association has been used for coordination. For this purpose also the various communication media of ECTNA have been used. The results of the returned questionnaires will be analyzed and published in due time.

Activity 2 - Design of a post-master professional school. Progress has been made also in defining the details of the training school on sustainable entrepreneurship. To this end a list of courses able to provide a background for entrepreneurship and self-employment on the subjects: Company management, innovative companies management, commercial strategies in innovative fields, company financing and venture capitals (with particular focus on the chemistry sector).

Activity 3 - Clustering together some of the existing spinoffs of academic origin. The scheme for clustering the spinoffs of academic origin of the member institutions of ECTNA has been further elaborated and will be matter of a strategic event co-organized by ECTNA with COST and EUREKA to be held in Brussels by the end of March 2014 (see specific announcement in the present Newsletter).

Activity 4 - Building around the cluster of start-ups a cooperative European infrastructure. Progress has been made in defining in collaboration with the European Grid Infrastructure a link between the Virtual Education Community of ECTNA and Virtual Research Community  of the Chemistry, Molecular and Materials  Sciences & Technologies. The foundations of this alliance and its impact on the institution of an ombrella organization for academic spinoffs fostering collaborative-competitive activities will be discussed during the above mentioned strategic event.

Virtual Education Community


flag_eu-fr_france.gif Pascal Mimero, CPE Lyon, France (EU) - VEC SC Vice Chair - Contact:

Test Centers Activities since October 2013

  • flag_eu-hu_hungary.gif TCA Budapest : 2 sessions in English (Level 3 Tests)
  • flag_eu-fr_france.gif TCA Lyon1 multi session with French Organic Chemistry 3, for Industrial Training Sessions involving R&D, Production, Quality Control Units (Technicians, Engineers, Doctors).

You can join each test center administration using the standardized email "", replacing "city" by the name of one of the cities hosting a test center: Amsterdam, Budapest, Helsinki, Krakow, Ljubljana, Lyon, Madrid, Perugia, Thessaloniki, Vienna (visit us at 

Computational Chemistry: Research and education

proposed by Noelia Faginas-Lago

The capability of Computational Chemistry

flag_eu-es_spain.gif by Margarita Albertí WirsingDep. Química Física, Universitat de Barcelona, Barcelona ES (E.U.) - Contact:

Computational Chemistry is the application of mathematical and computing skills to solve chemical problems. Thanks to the different approaches available, Computational Chemistry can be used to solve many different chemical problems. The four major methods used are ab initio, DFT, Molecular Mechanics and semiempirical theories.

Ab initio uses quantum physics and the molecular properties can be calculated using nothing but the Schrödinger equation. It is applied to calculate a broad range of molecular properties, for both ground and excited states, but due to its large computational cost it can be applied only to small to medium systems. On the other hand, in the DFT methods, the properties of a many-electron system are determined through a spatially dependent electron density instead than with the wavefunction. DFT is used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases while its time-dependent version is used to compute excited-state properties. Molecular Mechanics are computationally less expensive than ab initio and DFT and can be used to study large molecules such as  proteins, including phase transitions, that are impossible to be investigated by means of  ab initio methods. Since analytical functions are used to describe intermolecular interactions (force field) usually, experimental data and/or ab initio methods are required to determine the involved parameters. Semiempirical methods, use quantum physics but introduce some experimentally derived empirical parameters in order to make calculations less expensive. Semiempirical methods, are able to compute transition and excited states and are less demanding computationally than ab initio methods.

The methodology used in each case depends on the nature of the system and on the characteristics of the chemical problem to be solved. It is therefore very important to establish a priori the guidelines to investigate the system. When using computational chemistry students have to decide which methodology is the most convenient to study the different properties of systems with differing characteristics. Therefore, in the academic field Computational Chemistry not only offers the possibility to study the different methodologies to be applied but, under an educational point of view, also helps the students to develop a critical point of view to start computer calculations with the best guarantee. Therefore I think that the Computational Chemistry is paramount in both fields, Research and Education.

Novel Au(I)-based Molecular Catalysts: From Know-How to Know-Why

flag_eu-it_italia.gif by Paola Belanzoni, Department of Chemistry, Biology and Biotechnologies, and CNR Institute of Molecular Science and Technology, University of Perugia, Italy –

During the last year, in our Department and CNR Institute we have been carrying out a project to understand the basic mechanisms, so far largely unknown, which govern the chemistry of “coinage metal” catalysts, and in particolar those of Au(I) in the homogeneous phase. The project is developed in three research lines, namely, 1) synthesis and structural characterization through advanced NMR techniques of novel Au(I)-based catalytic precursors and of their reaction intermediates ; 2) development of High Throughput Experimentation (HTE) kinetic techniques for the fast and efficient determination of structure-activity correlation; 3) detailed understanding, through the most advanced theoretical and computational tools currently available, of the nature of the chemical bond between metal and unsaturated substrate, and of the reaction mechanisms under various conditions. This project  requires a synergic collaboration between our Theoretical and Computational Inorganic Chemistry  group (project line 3), the Molecular Catalysts for Olefin Polymerization  and Water Oxidation group in our Department (project line 1), and the Laboratory of Stereoselective Polymerizations of  Department of Chemistry “Paolo Corradini”  of  University of Naples “Federico II” (project line 2) which realizes an experimental KNOW-HOW and a computational KNOW-WHY approach to the Au(I)-catalysts topic.

Our Theoretical and Computational Inorganic Chemistry  group in Perugia is involved in the third reasearch line which is devoted to the ab initio relativistic study of the catalytic systems in solution and to the development and implementation of the necessary theoretical and computational methodologies, with the main framework represented by Relativistic Density Functional Theory. In recent times our group has contributed significantly to the advancement of Dirac-Kohn-Sham methods and applications, in particular by optimizing the relativistic 4-component BERTHA program. The research has started with the study of the Au(I)-C bond, its pecularities compared to the other coinage metal compounds, and the detailed investigation on the influence of the nature of the ancillary ligand L (L=heterocyclic carbenes and simple phosphines) on the properties of the catalytic [L-Au-S]X (S=substrate, X=anion) systems. An ab initio benchmark and DFT validation study on the Au(I)-catalyzed hydroamination of alkyne has been carried out which indicates a DFT  with B2PLYP double-hybrid functional  in combination with large basis sets (at least triple-ζ  with polarization) approach as the most accurate for energies calculations. The research work is currently focusing on the reaction mechanism between butyne and methanol catalyzed by simple protype [NHCAu]+ X- complexes (X- = OTs, BF4, OTf, NTf2, TFA, OAc). The role of the anion X-, the ancillary ligand L and the solvent is under investigation through relativistic DFT calculations.

SUCCESS STORY: Research and Education in Theoretical Chemistry ar EÖTVÖS University of Budapest, Hungary.

flag_eu-hu_hungary.gif by Attila G. Császár, Institute of Chemistry, Eötvös University, Budapest, Hungary and MTA-ELTE Research Group on Complex Chemical Systems - Contact:

Most chemists consider chemistry as a fundamentally experimental science and chemistry indeed does not have a comprehensive theory of its own. Nevertheless, over the last decades theoretical chemistry has become an integral part of research and university-level education in chemistry and in related fields of molecular and material science. Within the limits of this short article summarizing research and education in theoretical chemistry at ELTE, i.e., Eötvös University of Budapest, the leading research university in Hungary, it is impossible to explain the reasons behind this paradigm shift in chemistry. It is only mentioned that by 2013 in nearly half of the publications in the prestigious Journal of the Americal Chemical Society theoretical (mostly quantum) chemistry is used though not the principal theme of the article.

Quantum chemistry, providing a relatively consistent theory for large parts of chemistry, is the application of quantum mechanics to chemical systems. Through its many approximations, required to make it applicable to systems of useful size and complexity, quantum chemistry has its own and distinct characteristics. Nevertheless, it must be recognized that quantum chemistry is still not able to treat all chemical systems of interest. Thus, classical mechanics (and semiclassical theory) play an important part of the armamentarium of theoretical chemistry, as emphasized vividly by the 2013 Nobel prize in chemistry. These days almost all areas of theoretical chemistry rely heavily upon computation, so the term computational chemistry also provides a good description of research in the field not only of quantum chemistry but also of theoretical chemistry.

That a single dedicated person can make a difference in the education of many is proved by the story of Professor Ferenc Török of ELTE, an inorganic chemist and spectroscopist by training, who recognized the advances lying ahead of theoretical and especially quantum chemistry in the second half of the 1960s. The dedication of Professor Török to theoretical chemistry and in particular to quantum chemistry led to the start of a teaching program in quantum chemistry which eventually led to a full set of courses in quantum chemistry at ELTE. Professor Török, together with Professor Ede Kapuy from the Technical University of Budapest, authored a book, Quantum theory of atoms and molecules, which appeared in 1975 in Hungarian. Since resources for high-caliber basic research were scarce before 1989 at Hungarian universities, it also made sense for many to try to excel in theoretical chemistry, a field considered to be less (...)

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Computational chemistry for research and research based education

flag_eu-it_italia.gif by Antonio Laganà, Department of Chemistry, Computational Dynamics and Kinetics Group, University of Perugia, Italy

Abstract: Computational chemists carrying out research on the European grid platforms are joining their efforts with ECTNA to the end of developing software tools and applications for research based education. The proposal, elaborated by an ad hoc virtual team, has been first  discussed by the related standing committee of ECTNA and then accepted by the Administrative Council of the Association at the meeting held in Idstein (DE) on the 28th of September. The basic idea is that the computational chemists make available to ECTNA the live library of their computational applications implemented on the grid platform to support the Association educational tools: molecular simulations, learning objects, electronic tests, virtual experiments, etc. 

Read / Download the Full Text (PDF / 135 Kb)

Computational Chemistry got Nobel Prize

flag_eu-it_italia.gif by Andrea Lombardi, Dipartimento di Chimica Università di Perugia - Contact:

The Royal Swedish Academy of Sciences awarded the 2013 Nobel Prize in Chemistry to Martin Karplus, Michael Levitt, and Arieh Warshel (United States) “ for the development of multiscale models for complex chemical systems."

The theoretical modelling of large complex chemical systems, such as biomolecules and reactions involving them, has been out of reach for long time after the birth of quantum mechanics, the theory that describes the motion of atoms and electrons. In order to fully understand the way this complex molecules play their role in living systems and carry out their function, the motion has to be simulated at an atomistic level, following individual atoms. This is especially hard task for enzymes and proteins, which can contain tens of thousands of atoms per molecule.

In spite of the simplicity of quantum mechanics, its direct application to large molecules is in practice unfeasible, since the calculations needed to solve the quantum mechanical differential equations would require too long computation times and huge amounts of computer memory. Even today, simulating the motion and the complex behaviour of large molecules is too computationally demanding and of no practical utility, if quantum mechanics has to be applied.

This limitations inhibited for decades a full development of an effective computational chemical science, since the theory of atoms and molecules was missing the possibility of dealing with one of the most challenging goal: help to unveil the complicated network of reactions that are involved in the functioning of living systems.

The noble prize laureates gave the most crucial contribution to solve this problem. Their key idea was simply to merge quantum and classical. Quantum for a core, small portion of the system, which is under focus and requires detailed description, with inclusion of quantum effects. Classical, more applicable to many atoms, for the remaining part of the molecule.

The longstanding research that nobel prize acknowledge led to the development of methods and approaches that nowadays permit to simulate the complex molecules in a complex environment (e.g. water solutions).

What is really important, and that Nobel Prize recognises, is the unique role of computational chemistry in simulating dynamics experiments, looking at molecules at a microscopic scale.


Molecular Simulations for Research Based Education

by Leonardo Pacifici, Dipartimento di Chimica, Università degli Studi di Perugia, Perugia (IT) -

The evolution of both the Grid infrastructure and the computational requirements of the Chemistry community has fostered a new synergistic approach to the accurate dynamical study of chemical systems relevant for atmospheric processes. In a synergistic grid based approach, in fact, computational studies using not only “in house” available competences but also external skills and packages become accessible. As a consequence, we have been able to combine ab initio calculations making use of the know-how and expertise of other Grid users specialized in quantum chemistry with our own on dynamics and kinetics. Moreover, the computing resources used to carry out our calculations are those available to the COMPCHEM virtual organization and amount to about one hundred thousand cores distributed over the European Grid Infrastructure and other non-European infrastructures. The outcome of this endeavour is a new six dimensional global Potential Energy Surface covering the full range of the N2(1Σ+g) + N2(1Σ+g) interaction and the calculation of cross sections and rate coefficients governing the collisional processes of such system, including N atom exchange.

To this end, use has been made of the Grid Empowered Molecular Simulator GEMS, meant to operate as a computational engine of multiscale complex simulations and in the quantitative study of the efficiency of the N2 + N2 collision processes in capturing or releasing internal energy has been undertaken using dynamical treatments.

In our work the first step of was concerned with the ab initio determination of the N4 PES, including related fragments, for which we had to combine different high level electronic structure approaches and bridge HTC (High Throughput Computing) and HPC (High Performance Computing) computing. These two elements allowed us to assemble, via a progression from CCSD(T) (for arrangements characterized by both molecules at equilibrium distance) to MRPT2 calculations (for arrangements characterized by one or both internuclear distances stretched with respect to the equilibrium value) and the scaling and matching of the obtained results, a set of data suitable for a full range description of the reactive and non-reactive interaction. The PES obtained by fitting (using the procedure of Paniagua et al.) these sets of data shows various interesting features of the potential energy channels associated with non-reactive and reactive energy exchange paths in N2 + N2 collisions.

The first added value of this work is the high level of ab initio quality of the simultaneous exploration of both reactive and non-reactive channels of the process. The second added value is the fact that, in the spirit of GEMS, the first step of ab initio calculations is chained to the use of the fitted PES for dynamical calculations to be compared with experimental data. The third added value of high relevance for the ECTNA community, is the use of the procedure for illustrating in Computational Chemistry lectures the main dynamical features of the N2 + N2 collision processes including the effect of forming a stable N4 intermediate.

Accurate theoretical investigations of elementary processes in neutral and ionic systems relevant for the modelling of complex environments and applied processes.

flag_eu-it_italia.gif by Marzio Rosi, Department of Civil and Evironmental Engineering, University of Perugia, Italy -

Thanks to the exponential growth of computing power delivered by modern computers - paralleled by similarly significant advances in theoretical methods and algorithms - molecular modeling and computer simulation have become ever more indispensable for scientific endeavors such as, for instance, identifying and understanding the fundamental chemical processes which animate complex environments such as the terrestrial atmosphere. In this context, the great effort put in the last decades in the study of the natural cycles of ozone and carbon dioxide, of the chemistry of air pollution and its effect on the depletion of ozone and on the greenhouse effect caused by combustion processes, has shown the great importance of simple, but very reactive, species, such as ions, radicals and “exotic” molecules. Being these species in the gas phase, it is particularly appropriate, for their study, the joint use of theoretical methods, at a very accurate level, with experimental techniques, mass spectrometry specifically or the crossed molecular beam technique with mass-spectrometric detection. These investigation methods improved in the last few years and, for this reason, they are particularly suitable for applications involving the study of terrestrial and planetary atmospheres.

Theoretical studies based on accurate ab initio methods are essential in order to investigate the electronic structure and the structural and bonding properties of these systems. Moreover, the relatively small size of the gas-phase systems, which play relevant roles in atmospheric processes, allows the applications of quantum chemistry methods at a level of accuracy comparable to that of the best experiments. In this context, therefore, the computational chemistry approach can be used not only for the interpretation of experimental data, but also in a predictive way. Predictive modeling plays an essential role in (...)

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Green Chemistry

flag_eu-fr_france.gif Pascal Mimero, CPE Lyon, France (EU) - Editorial Board Chair - Contact: 

This item initiated in our NewsLetter March edition, will be regularly fed by the team accepting to contribute to the Special Edition, scheduled early 2014 (most probably January) and dedicated to Green Chemistry Education. It will continue after January, at least until the 5th International Conference on Green Chemistry, to be held in Durban in August 2014, and organized by Liliana Mammino. The team is currently composed of 5 main Guest contributors (by alphabetical order):

  • Ekaterina Lokteva, Lomonosov University of Moscow, Russia
  • Fabio Aricó, University Ca'Foscari of Venice, Italy
  • Kenneth Doxsee, University of Oregon, Eugene OR, USA
  • Liliana Mammino, University of Venda, South-Africa
  • Mary Kirchhoff, American Chemical Society, USA
  • Vânia Zuin, Universidade Federal de São Carlo, São Carlo SP, Brazil

In this December edition, Vânia Zuin contributed with notices related to IUPAC GC Projects - great thanks to her.


Some reflections about Green Chemistry Education from Latin America:
the role of the IUPAC projects

flag_sa-br_brazil.gif by Prof. Vânia Gomes Zuin, Federal University of Sao Carlos, Sao Paulo, Brazil - Contact: 

The Green Chemistry philosophy had been introduced circa twenty years ago and, more recently, a crescent number of studies contemplating a diversity of strategies to integrate green principles considering all levels and modalities of education can be found in the literature, with emphasis on higher education in Latin America. Since the early 2000’s, some initiatives in green chemistry education were established, mainly proposed by researchers of Higher Education Institutions (HEIs). Apart from some individual actions, a number of collective projects were proposed focusing on the dissemination of green chemistry in Latin American HEIs, such as:

Green Chemistry in Latin America (IUPAC 2002-064-1-300)

flag_eu-it_italia.gif Chair: Prof. Pietro Tundo, Università Ca' Foscari di Venezia, Italy

The project aimed at increasing the awareness and attracting the interest of university students in Latin America universities towards the Green/Sustainable Chemistry activities, by highlighting their general roles and simultaneously presenting already on-going activities in Latin America. The aim of this Project is the production of a book like "Green Chemistry in Africa". The latter bookIUPAC proposal #2002-018-1-300is being disseminated in sub-Saharan universities. Likewise, this book got its origin from the OECD request for IUPAC to disseminate Green Chemistry Education. The book “Quimica Verde in Latino America” (Green Chemistry Series. N° 11; ISBN 88-88214-16-X) has been published by INCA in August 2004, and is available online

Toward a core organic chemistry curriculum for Latin American universities
(IUPAC 2002-010-1-050)

flag_sa-ar_argentina.gif Chair: Prof. Norma Nudelman, Universidad de Buenos Aires, Argentina

The project had as main objective the proposal of general recommendations for up-to-date university curricula in organic chemistry, without interfering with instructors' freedom. Also, it aimed at contributing to the public understanding of chemistry by introducing fundamental concepts showing the involvement of organic chemistry in most aspects of common life.  Also, facilitate communication, transferability of courses and exchange of students, as well as insertion of the graduates in transnational industries. As one of the results of the work, an up-dated organic chemistry curriculum was proposed and distributed among the members of the Latin America universities involved (December 2003). See update as published in  
and in

Sustainable Education and Environmental Development (SEED) in Latin America
(IUPAC, 2009-014-2-300)

flag_sa-br_brazil.gif Prof. Vânia Zuin, Federal University of São Carlos, Brazil;
flag_sa-ar_argentina.gif Prof. Patricia Vazquez, National University of La Plata, Argentina; 
flag_sa-uy_uruguay.gif Prof. Patrick Moyna, Universidad de la República, Uruguay)

The main aim of the plan was to introduce and disseminate the seeds of Sustainable Education and Environmental Development (SEED) in Latin America, in the field of Green Chemistry. This includes clarification to get better quality and to extend green chemistry collaboration from the Europe to Latin America.  Since its beginning (October, 2009), the SEED has promoted a series of events, produced and distributed divulgating, didactic and scientific material about Green Chemistry in Latin America. The coordinated and regular activities of real and virtual contacts between Latin-American groups and the most important worldwide networks in Green Chemistry give the possibility to improve the connectedness among the researchers of all these countries. Some of the actions of the SEED group were to organize courses and lectures about the principles and applications of Green Chemistry in secondary and tertiary (graduate and post-graduate) education levels, with members from each university participating in the network. One very important event organized by the task group was the 4th International IUPAC Conference on Green Chemistry, hold in Brazil in August 2012. Additional information can be seen


Green Chemistry in Higher Education: toward a green chemistry curriculum for Latin American and African universities (IUPAC 2013-041-3-300)

flag_sa-ar_argentina.gif Prof. Vânia Zuin, Federal University of São Carlos, Brazil;
flag_af-za_southafrica.gif  Prof. Liliana Mammino, University of Venda, South Africa

Didactic green chemistry modules will be planned considering the literature and the experiences of the task groups involved. The development of the curricula will be evaluated taking into account the qualitative and quantitative methods applied in Education researches (e.g., case studies). The annual regional and international meetings will be an opportunity to analyze the progress of the project, and to disseminate its results to the task group, institution representatives and the surrounding communities in Latin America and Africa. The products will originate 2 didactic books, papers and publications related to the scope of the project.

As can be noted, the main idea is to promote chemistry literacy integrating green chemistry into curricula using a problem-oriented approach considering a local context. The possibility to introduce green chemistry into the curricula of undergraduate chemistry courses, in a transversal manner –  in a number of their regular disciplines – can increase student’s ability to think critically about the chemistry contents, as well as the risks associated with the engine of this specific field and the relationship of the science, technology and social dimensions (STS).

The Brazilian literature is yet deficient in references to develop practices based on green chemistry principles, including experiments that are adequate to the context of the country. According to some previous studies of our research group, a contextual science education considering regional particularities has a more effective involvement and learning of conceptual, proceeding and attitudinal science contents of the students.

Adopting methodologies aimed at the socio-scientific study of controversial situations seems attractive in educational processes that consider the environmental perspective, especially when dealing with cases involving educational agents. This also requires how to express opinions based on critical analysis of a complex situation, demanding special attention concerning ethical, moral and evaluative considerations of social issues related to conceptual, methodological and technological developments related to science.

As one example of our work integrating research, teaching and outreach in green chemistry and environmental education, a case study considering the bio-rational control of insects in Sao Paulo, Brazil is available on More details about green chemistry in Brazil, which includes its educational processes involved, were recently published in  

The paper is part of a special issue of the ‘Pure and Applied Chemistry’ that presents contributions from plenary speakers and some of the topics discussed in the 4th International IUPAC Conference on Green Chemistry

Green Chemistry Conferences

4th International Congress on Green Process Engineering | 7th-10th April, 2014 in Sevilla, Spain


- Pedro LOZANO, IGPE-2014 co-chair -
- Santiago V. LUIS, IGPE-2014 co-chair -
- Technical Secretary -
- Registration / Accommodation / Travel-

News from ...



IUPAC 2013 Distinguished Women in Chemistry and Chemical Engineering Award

flag_eu-fr_france.gif by Pascal Mimero, Lyon FR (E.U. - Contact: 

Dear Liliana Mammino, Prof. at University of Venda (South-Africa), recipient of the IUPAC 2013 Distinguished Women in Chemistry Award.

On behalf of the ECTN Association, the EC2E2N Management Committee and its Editorial Board, and on my ownself, I am honoured to congratulate, a very good friend and a very active Italian background woman. Active for South-Africa her country of adoption, teaching and training students in the hard field of Computational Chemistry, and in many more activities ... involved also in our NewsLetter contributing and co-signing several of our Special Editions. Be thanked for your work and our warmest congratulation for the IUPAC 2013 Distinguisehd Women in Chemistry Award received in Istanbul at the IUPAC 2013 World Congress of Chemistry. 

During the ceremony, 11 Women worldwide were receiving an award. On the right side photo gallery, pictures at the IUPAC Ceremony held on August 15, 2013 - Read the articles on CI 213, Vol.35, N.4.

Photography credits, P.Mimero © 2013

ICPAC 2014 Announcement

flag_af-ng_nigeria.gif by Ponadurai Ramasami, MU - ICPAC Chairman - Contact:

Dear Sir/Madam,

Greetings from Mauritius.

The International Conference on Pure and Applied Chemistry (ICPAC-2014) will be held from 23rd to 27th June 2014,Hotel Sofitel Mauritius Impérial Resort & Spa, in Mauritius. The website of the conference is

The theme of ICPAC-2014 is "Crystallising Ideas: The Role of Chemistry". This theme matches with the year 2014 being the International Year of Crystallography (IYCr-2014):

ICPAC-2014 will feature a keynote lecture, a wide variety of plenary, invited and contributed lectures as well as poster sessions.

Participants are invited to submit abstracts for ICPAC-2014:

Full papers (optional) will be peer reviewed and accepted papers will be collected in the book of proceedings to be published by Springer. There will also be workshops and symposia conducted by experts on different chemical aspects. It will also be an opportunity for participants to visit the island of Mauritius, famous for its sun, sea and sand and multicultural aspects.

We look forward to welcoming you, academicians and researchers, to participate in this International gathering. Do not hesitate to contact me if you need any more information.

Prof Ponnadurai Ramasami
Chairman of ICPAC 2014


Abuja International Conferences : Announcements and Proceedings

flag_af-ng_nigeria.gif by Jacinta Opara, Abuja NG - Contact:

2013 Books of Proceedings: AICHSS2013; AICSTE2013 and AICWEER2013 November 25-28, 2013
Venue: FCT Education Resource Center, Wuse Abuja FCT, Nigeria - Books available upon request 

  • AICHSS2013Abuja International Conference on Human and Social Sciences

  • AICSTE2013Abuja International Conference on Science, Technology and Engineering
    Guest Speaker: Professor Gerhard Berchtold, Vice-Rector, Universidad Azteca,Chalco-Mexico

  • AICWER2013, Abuja International Conference on Water, Energy and Environmental Research
    Guest Speaker: Professor Nagwa Nawar, Mansoura University, Egypt

2014 Conferences' Announcements
Venue: FCT Education Resource Center, Abuja-Nigeria, 13-16 October, 2014 - Available online below in the coming days ...

  • AICHSS2014, 2nd Abuja International Conference on Human  and Social Sciences
    Contact the Conference Co-Chair, Prof Kinikanwo A. Anele, Email: 

  • AICSTE2014, 2nd Abuja International Conference on Science, Technology and Engineering
    contact the secretariat, Professor M.O.N. Obagah, Email:

  • AICWER2014, 2nd Abuja International Conference on Water, Energy and Environmental Research
    contact the Conference Co-Chair, Professor  Peter U. Akanwa, Email: 


Czech Chemical Society

flag_eu-cz_czechrep.gif by Pavel Drašar, Prague CZ (E.U.) - Contact: 

On November 15, 2013 was elected the new president of the Czech Chemical Society, prof. Ing. Jan John, PhD. ( from the Department of Nuclear Chemistry FNSPE CTU (CVUT) in Prague. Also, there were elected the new members of CCS executive committee: Filip Bureš, Pavel Chuchvalec, Oldřich Lapčík, Václav Slovák a Petra Šulcová and two vice-presidents Pavel Drasar and Jitka Ulrichova (the past-president).

IYCr 2014 and Contest in Polish Language "Kryształy w życiu człowieka"

flag_eu-pl_poland.gif by Iwona Maciejowska, Jagiellonian University in Krakow PL - Contact Dr. Alicja Rafalska-Lasocha:

With “The International Year of Crystallography 2014 (IYCr2014) - Crystallography in Everyday Life”, UNESCO decided to commemorate not only the centennial of X-ray diffraction, which allowed the detailed study of crystalline material, but also the 400th anniversary of Kepler’s observation in 1611 of the symmetrical form of ice crystals, which began the wider study of the role of symmetry in matter.

The Opening Ceremony of the International Year of Crystallography will take place at UNESCO Main Building in Place de Fontenoy, Paris (France).
Start Date 20th Jan 2014 10:00am, End Date 21st Jan 2014 2:00pm,
Contact:          IYCr events coordinator

In addition, the IYCr2014-Agilent Photo Competition is open. Submit stunning images that capture the spirit of crystallography in the places, objects and experiences of everyday life, and get a chance to win one of two USD 1,000 bursaries, sponsored by Agilent Technologies, to attend the IUCr Congress in Montreal in August 2014."

> Quoted from

Jagiellonian University in Krakow (Poland), is taking into account, the coming context frame of the “IYCr 2014”, and the fact that the Polish Parliament celebrates the Year 2013, as the sixtieth anniversary of the death of Jan Czochralski (a Polish chemist known for his discoveries in Crystallography, inventing the so called “Czochralski process”, used both for growing single crystals and for producing semiconductor wafers); JUK have been inspired by the experience of ECTNA and EC2E2N artwork contests, and decided to organize a contest in Polish language entitled: "The role of crystals in human life / Kryształy w życiu człowieka". Selecting two categories of ages (secondary school and university students), and three categories of works (posters, presentations, videoclips), which will be awarded separately. It is open to the whole Polish speaking area. 

Visit our website:

In this way we are going to achieve the first major objectives of the IYCr2014: to increase the public awareness in the science of crystallography, and how crystallography underpins most technological developments in our modern society.

June 30 – July 3, 2014 – Guimaraes, Portugal

flag_eu-it_italia.gif by Antonio Lagana, Perugia, IT (E.U.) - Contact:


ICCSA 2014 will be the next event in a series of highly successful International Conference on Computational Science and its Applications (ICCSA), previously held in Ho Chi min City, Vietnam (2013), Salvador de Bahia, Brazil (2012), Santander, Spain (2011), Fukuoka, Japan (2010), Suwon, Korea (2009), Perugia, Italy (2008), Kuala Lumpur, Malaysia (2007), Glasgow, UK (2006), Singapore (2005), Assisi, Italy (2004), Montreal, Canada (2003), and (as ICCS) Amsterdam, The Netherlands  (2002) and San Francisco, USA (2001).

Submitted papers (10 to 16 pages formatted according to LNCS rules) will be subject to peer review by at least three experts and carefully evaluated based on originality, significance, technical soundness, and clarity of exposition. Accepted papers will appear in the conference proceedings to be published by Lecture Notes in Computer Science (LNCS) (edited by Springer)

TOPICS OF THE SESSION: CMST addresses scientists developing realistic computational simulations based on rigorous and approximate treatments of atoms, molecules and materials. In particular it is devoted to the discussion of problems met when structuring complex workflows and programs devoted to the calculation of molecular structures, chemical processes, experimental observables, thermodynamics parameters, environmental  phenomena, educational methods, energy technologies starting from rigorous ab initio based approaches.

The session deals also with the designing, implementing and exploiting of accurate and fast algorithms on parallel and distributed platforms (such as Grids and Clouds) to maximize performances make the investigation of new classes of problems in structures and processes feasible.

Chair: Antonio Lagana’, Department of Chemistry, University of Perugia, Perugia, Italy,; Tel: 00+390755855527

Scientific committee: Stavros Farantos, Department of Chemistry, University of Crete, Crete, Greece; Stefano Evangelisti, Laboratoire de Chimie et Physique Quantiques, University P. Sabbatier, Toulouse, France; Ernesto Garcia, Departamento de Quimica Fisica, Universidad del Pais Vasco, Vitoria, Spain; William L. Hase, Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, US; Domenico Laforenza, IIT-CNR, Pisa, Italy; Fermin Huarte Larranaga, Departamento de Quimica Fisica, Universidad de Barcelona, Barcelona, Spain; Peter G. Szalay, Eotvos Lorand University, Budapest, Hungary; Ivan Cernusak, Comenius University, Bratislava, Slovakia; Gyorgy Lendvay, Inst. Structural Chemistry, Chemical Research  Centre, Budapest, Hungary; Gunnar Nyman, Department of Chemistry, University of Goteborg, Goteborg, Sweden.

Book - Electrons in Molecules : from Basic Principles to Molecular Electronics

flag_eu-fr_france.gif by Michel Verdaguer, UPMC, Paris FR - Contact:
     and Jean-Pierre Launay, CEMES, Paris FR - Contact:

Michel Verdaguer and Jean-Pierre Launay, cosigned a new published book entitled:

Electrons in Molecules : from Basic Principles to Molecular Electronics
Oxford University Press, Octobre 2013, 512 pages, ISBN-13: 978-0199297788.

This book presents in a unified manner, the electronic properties of molecules, being careful to be connected to the major top-principles taught in Chemistry-Physics. It targets the M2/Doctorate/Research level, and is composed of 5 Chapters dealing successively with quantum principles, magnetic properties, electron transfer, electrical and photophysical properties, and molecular electronic. More information available at: 

The information was recently raised to the Division of Chemical Education of the French Chemical Society (SCF) . The authoers are ready to provide any further details you may want to know. Do not hesitate to contact them.

South America

Congress joined events, to be held at Foz do Iguaçu PR, Brazil / August 27-30, 2014 
2nd ICSE - International Congress of Science Education
15th Year of the Journal of Science Education 

flag_sa-br_brazil.gif by Yuri Orlik, Foz do Iguaçu PR, Brazil - Contact:

Dear Colleagues,

We would like to invite academic teachers, researchers, teachers from secondary and high schools as well as postgraduate students to the 2d INTERNATIONAL CONGRESS OF SCIENCE EDUCATION, 15 YEARS OF THE JOURNAL OF SCIENCE EDUCATION. The Congress will be held in Foz do Iguaçu, Parana State, Brazil at 27-30 August 2014

The Congress is organized by the Federal University of Latin-American Integration, UNILA, Foundation the Technological Park of ITAIPU, FPTI and the Journal of Science Education, JSE, with participation and sponsorship of various scientific authorities from different countries. The Congress provides a forum to discuss problems of Science education (physics, chemistry, biology, mathematics , etc.) in the university and secondary (high school) education with international and Latin American experts and other specialists from America, Europe, Asia and other parts of the World.

The peer reviewed Journal of Science Education, JSE, ( is bilingual and international, with authors from more than 60 countries and specialists with excellent track records in education and in the natural sciences from more than 23 countries in its scientific committees.

We invite you to do pre-inscription to the Congress until December 15, 2013 and send us proposals for the organization of Symposia, Workshops and other activities. We also ask to deliver this information in yours Journals and web-sites. Download the first circular (PDF format / 553 Kb).

Yuri Orlik
Professor Senior CAPES
UNILA, Foz do Iguaçu, PR, Brasil 

Invitation to the “Green Chemistry Section (GCS)” at the Brazilian Chemical Society Annual Meeting (RASBQ)

flag_sa-br_brazil.gif by Vânia ZuinSão Carlos SP Brazil - Contact:

Dear colleagues,

As you already know, next year we will start a new section titled “Green Chemistry (GCS)” at the Brazilian Chemical Society Annual Meeting (RASBQ). I and prof. Galembeck warmly welcome you to submit your abstracts to this new section that includes oral and poster presentations of research works related to the ample field of Green Chemistry (03 Feb 2014). Also, we have other collective activities planned in the scope of the GC section, as is the case of the workshop n.5 ( More details can be found on (link 'início').

Best regards,

Vânia Zuin and Fernando Galembeck
Coordinators GCS


Prof. Dr. Vania Gomes Zuin
Chemistry Department, Federal University of São Carlos (UFSCar)
Rodovia Washington Luís (SP-310), km 235
São Carlos - SP - Brazil CEP 13565-905
Tel.:  + 55 16 33518096 / 33518206 -

Conferences' Agenda


flag_eu-de_germany.gif 22nd Symposium on Chemistry and Science Education - Bremen DE, June 19-21, 2014

flag_af-mu_mauritius.gif ICPAC 2014 - Mauritius, June 23-27, 2014

flag_eu-pl_poland.gif 6th International Conference on Research DidSci 2014 - Krakow PL, June 24-25, 2014
icon_redarrow.gif Contact:

flag_eu-fi_finland.gif ECRICE 2014 - Jyväskylä FI, July 6-10, 2014

flag_na-ca_canada.gif ICCE 2014 - Toronto ON CA, July 13-18, 2014

flag_af-za_southafrica.gif ICGC 2014 - Durban ZA, August 17-21, 2014

flag_sa-br_brazil.gif ICSE 2014 - Foz do Iguaçu PR BR, August 27-30, 2014

flag_as-tr_turkey.gif ECC 2014 - Istanbul TR, August 31 - September 4, 2014