Five tonnes of animal life can live in one hectare of soil.

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The International Union of Soil Sciences (IUSS) is the global union of soil scientists. The objectives of the IUSS are to promote all branches of soil science, and to support all soil scientists across the world in the pursuit of their activities. This website provides information for IUSS members and those interested in soil science.

Advances in Molecular Modelling - Perspectives for Soil Research, Austria

This IUSS-symposium took place on 21st and 22nd of October 2005 at the University of Natural Resources and Applied Life Sciences in Vienna, Austria. The major aim of the symposium, organised by commission 2.2. Soil Chemistry, was the review of most recent advances of methods in computational chemistry and their possible application in soil research. The topics covered quantum mechanical, semi-empirical and empirical methods. The principal objective of this symposium was to bridge theoretical chemistry to soil chemistry. Nowadays, the enormous improvement in computer technology makes it possible to investigate molecular systems of increasing size, even with the so-called ab-initio methods, which are based on solving the Schrodinger equation. Such quantum mechanical calculations provide data sets independent from experimental results. Thus, quantum chemical findings can be used to explain experimental observations or to elucidate basic mechanisms on a molecular level. At present, interactions of organic molecules (e.g. pesticides) and inorganic species with mineral and organic interfaces in the soil matrix are the main focus of research. A major aim is to characterise the possible behaviour of emerging chemicals in the soil environment as basis for an early risk assessment.

Participants of the IUSS-symposium Advances in Molecular Modeling - Perspectives for Soil Research held at the University of Natural Resources and Applied Life Sciences (BOKU), Vienna, Austria.

IUSS-symposium Advances in Molecular Modeling

The symposium was opened by the Chairman of Division 2 Soil Properties and Processes (Prof. Nicola Senesi, Univ. of Bari, Italy) and the President of the European Confederation of Soil Science Societies (Prof. W.E.H. Blum, BOKU, Vienna). The 40 participants came from Austria Brazil, Canada, France, Germany, Italy, Switzerland, UK, and USA. The 20 presentations mainly focussed on the modelling of clay minerals and humic substances and the interaction of organic and inorganic species with soil interfaces. Further, general modelling approaches (especially in the field of empirical methods) and the calculation of vibrational spectra were presented. The invited speakers, James Kubicki (Pennsylvania State University), Marco C. Nascimento (Universidade Federal do Rio de Janeiro), Neal T. Skipper (University College London) and Brian Teppen (Michigan State University) gave an excellent overview of the presently available methods and their possible application. The intensive discussions several times touched the problem of temporal and spatial scales: how to bridge 11-15 orders of magnitudes between ab-initio calculations on the molecular basis and the real world of a field plot? However, it was elegantly shown in several papers that quantum chemistry can provide significant input to elucidate principle processes of interactions in the soil matrix. Selected results of the symposium will be published in a thematic issue of the European Journal of Soil Science in 2006. Additional papers are welcome and should be handed to the guest editors until 15th of March 2006 (Dr. Daniel Tunega,Institut for Theoretische Chemie, Universitat Wien, Wohringerstrane17, A-1090 Vienna, Austria, ; please, visit the website of EJSS: ).

Nicola Senesi

Bari, Chairman of IUSS Division 2

Martin H. Gerzabek

Vienna, Symposium Organizer and Co-Chairman, IUSS Commission 2.2