National Computing Centre

STARTS Guide (Software Tools for Application to large Real-Time Systems). Volumes 1 and 2, Department of Trade and Industry, and UK National Computing Centre, NCC Publications (1987). 

This work was supported by the Swedish Natural Science Research Council (NFR) and the GOran Gustafrson Foundation. A grant of computer time on the T3E of the National Supercomputer Centre (NSC) in Linkdping is gratefully... 

Prabha Garg, B.E., M.Tech., Ph.D., National Institute of Pharmaceutical Education Research, Computer Centre, NIPER, Sector 67, S.A.S. Nagar, Punjab 160 062, India, Telephone +91 172 2214682-87, Fax +91 1722214692, E-mail prabhagarg niper.ac.in... 

R. Karazija et al. Tables for the Calculation of Matrix Elements of Atomic Quantities, Computing Centre of the USSR Academy of Sciences, Moscow, 1967, second edition 1972 (English translation by E. K. Wilip, ANL-Trans-563 (National Technical Information Service, Springfield, VA, 1968)). 

The calculations were carried out on the I.B.M. 7040 computer with our own programmes, and we thank the staff of the University of British Columbia Computing Centre for assistance. We thank the National Research Council of Canada and the Alfred P. Sloan Foundation for financial support. One of us (N. B.) also acknowledges an E.W.R. Steacie Memorial Fellowship. 

The systems described above have been implemented at the national CASSAM Centre in the Netherlands (CASSAM being an acronym for Computer-Assisted Spectroscopic Structure Analysis of Molecules). The CASSAM Centre is (provisionally on an experimental basis) accessible through national networks to workers at Dutch universities and other research institutes. Participants in the CASSAM project are the University of Utrecht, the Netherlands Organisation for Applied Scientific Research (TNO) and the Netherlands National Institute of Public Health and Environmental Protection (RIVM). 

Japan also has its National Data Centre at JAERI but Japan also participates frilly in the NEA Data Bank. All the centres use the same computer systems and Data Base systems. An index to the literature and the computer files on microscopic neutron data, called CINDA, is issued periodically by the IAEA NDS. 

Acknowledgements V.T. and L.J. gratefully acknowledge the CRIHAN computational centre for providing computational resources, the Centre National de la Rechtar he Scientifique (CNRS) for a Chaire d Excellence at the University of Rouen, and the Labex SynOrg (ANR-ll-LABX-0029). 

Acknowledgments. We wish to thank the Swiss National Science Foundation, the Fonds Herbette (Lausanne), Hoffmann-La Roche Co., AG (Basel), Shell Agriculture Chemical Co. (Modesto, Calif.) and E. I. de Pont de Nemours Co. (Wilmington, Del.) for generous financial support. We are grateful also to the Ecole Polytechnique Fidirale de Lausanne and its Centre de Calcul (Mr. P. Santschi) for computing time. 

Acknowledgment is made to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for partial support of this work. We also thank the Australian National University Computer Services Centre for the use of their facilities. We also thank G. B. Robertson for the use of his X-ray equipment and Climax Molybdenum for the gift of the molybdenum hexacarbonyl. 

Once the toxicity parameters were computed to a spreadsheet yielding a table of 30 rows (effluents) and 9 columns (bioassays), we ran a principal component analysis (PCA) to check the diversity patterns of effluents and the correlation between tests. The PCA calculations were carried out using the ADE 3.6 statistical package on a Macintosh computer. ADE was developed by the University of Lyon II and by the French National Centre of Scientific Research (CNRS) common biometry laboratory. The new version ADE version 4 running on Mac and PC computers is now available on this university s internet site at http //pbil.univ-lvon 1. fr/ADE-4/... 

We also wish to thank Dr. Gayle Zachmann and the staff of the Paris Research Center (PRC) for providing a wonderful venue for this second PRC workshop . Funding for the workshop came from various sources, including in particular the European Science Foundation s Simulations of Bio-Materials (SimBioMa) program, the French Centre National de la Recherche Scientifique (CNRS), and the US National Science Foundation (NSF) through the Materials Computation Center at the University of Illinois and the Texas Center for Superconductivity (TcSUH). 

The author wishes to thank his colleagues and students for their contributions to the quoted work. He is indebted to Prof. Gary Drobny for providing atomic coordinates for the model structure shown in Fig. 5 and to Dr. Paolo Carloni for helpful comments on the manuscript. Computer time from the IDRIS center of the Centre National de la Recherche Scien-tifique as well as financial support from the Association pour la Recherche contre le Cancer (Project N° 9799) and the COST program (No. D8-0004/97) are gratefully acknowledged. 

Fig. 2 Supramolecular system consisting of a fullerene covalently linked to a calixarene [9] the authors say that the synthesis of the nanocup was a tribute to the French football team of 1998 (a) classical chemical representation (b) computer-generated space-filling model, showing the shape relationship of this supramolecular structure and (c) the football World Cup. Reproduced by permission of The Royal Society of Chemistry (RSC) and the Centre National de la Recherche Scientifique (CNRS)...

Although individual laboratories find it useful to compile their own reference library files, access to very large collections of mass spectra and to published data [55] is essential. A compilation of many thousands of spectra by the Aldermaston Mass Spectrometry Data Centre and the Division of Computer Research and Technology at the National Institutes of Health [56-58] has been made available commercially. The file can be searched in a number of ways using an interactive conversational mass spectral search system via a teletype and acoustic link over telephone lines. 

In 1954, CCTF became the Institut de Mecanique Ondulatoire Appliquee a la Chimie et a la Radioactivite, under the sponsorship of the Centre National de la Recherche Scientifique (CNRS) and, in 1957, this body changed its name to that of Centre de Mecanique Ondulatoire Appliquee (or CMOA) with Louis de Broglie as the President of the Board of Directors. In 1962 the CMOA du CNRS was transferred to a location closer to the large computers of the Institut Blaise-Pascal. 

FIG. 2-30 Pressure-enthalpy diagram for sulfur hexafluoride (SFe). Properties computed with the NIST REFPROP Database, Version 7.0 (Lemmon, E. W, McLinden, M. O., and Huber, M. L., 2002, NIST Standard Reference Database 23, NIST Reference Fluid Thermodynamic and Transport Properties—REFPROP, Version 7.0, Standard Reference Data Program, National Institute of Standards and Technology), based on the equation of state of de Reuck, K. M., Craven, R.J.B., and Cole, W. A., Report on the Development of an Equation of State for Sulphur Hexafluoride, lUPAC Thermodynamic Tables Project Centre, London, 1991. 

Acknowledgements We thank the CNRS (Centre National de la Recherche Scientifique) and the Eiu-opean community for financial support (Contract No. MRTN-CT-2003-504880/RTN Network QuEMolNa and NoE MAGMANET ). The authors are grateful to Roberta Sessoli for providing the necessary numerical information for the computation of the D tensors. 

Data must be reported in summarised format using Harmonised Electronic Data Set (HEDSET) computer diskettes. To avoid language problems all text is codified. HEDSET is available free of charge from national EC offices. The EC s Joint Research Centre at Ispra will collate all the HEDSET data into an EC database called EUCLID. There will... 

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