Academy of Sciences of the Czech Republic

About: Academy of Sciences of the Czech Republic is a government organization based out in Prague, Czechia. It is known for research contribution in the topics: Population & Catalysis. The organization has 27866 authors who have published 71021 publications receiving 1821686 citations.

Heavy-ion collisions at the LHC-Last call for predictions

Abstract: This writeup is a compilation of the predictions for the forthcoming Heavy Ion Program at the Large Hadron Collider, as presented at the CERN Theory Institute 'Heavy Ion Collisions at the LHC - Last Call for Predictions', held from 14th May to 10th June 2007.

Cobalt in hard metals and cobalt sulfate, gallium arsenide, indium phosphide and vanadium pentoxide

Abstract: Members Mario Altamirano-Lozano, Unidad de Investigación en Genética y Toxicología Ambiental (UNIGEN), Facultad de Estudios Superiores-Zaragoza, Battalla del 5 de mayo esq. Fuerte de Loreto Col. Ejercito de Oriente, C.P. 09230 Mexico, DF, Mexico Detmar Beyersmann, Department of Biology & Chemistry, Fachbereich 2, University of Bremen, Leobener Strasse NW2, Raum B2230, 28359 Bremen, Germany (Chairman) Dean E. Carter, Department of Pharmacology & Toxicology, Center for Toxicology, College of Pharmacy, University of Arizona, 1703 E. Mabel, Tucson, AZ 85721, USA (unable to attend) Bruce A. Fowler, Senior Research Advisor, ATSDR/CDC, 1600 Clifton Road NE, MS E-29, Atlanta, GA 30333, USA (Subgroup Chair: Other Relevant Data) Bice Fubini, Department of Inorganic, Physical & Material Chemistry and Interdepartmental Center ‘G. Scansetti’ for Studies on Asbestos and other Toxic Particulates, Facoltà di Farmacia, Università degli Studi di Torino, Via P. Giuria 7, 10125 Torino, Italy Janet Kielhorn, Fraunhofer Institute of Toxicology & Experimental Medicine, Department of Chemical Risk Assessment, Nikolai-Fuchs-Strasse 1, 30625 Hannover, Germany Micheline Kirsch-Volders, Laboratorium voor Cellulaire Genetica, Faculteit Wetenschappen, Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussels, Belgium Jan Kucera, Nuclear Physics Institute, 250 68 Rez near Prague, Czech Republic Yukinori Kusaka, Department of Environmental Health, School of Medicine, Fukui Medical University, Matsuoka-cho, Fukui 910-1193, Japan (Subgroup Chair: Exposure Data) Gerard Lasfargues, Médecine et Santé au Travail, Faculté de Médecine, 2 bis Bd Tonnelé, B.P. 3223, 37325 Tours Cedex, France Dominique Lison, Industrial Toxicology & Occupational Medicine Unit, Catholic University of Louvain, Clos Chapelle-aux-Champs 30, 1200 Brussels, Belgium IARC WORKING GROUP ON THE EVALUATION OF CARCINOGENIC RISKS TO HUMANS: COBALT IN HARD METALS AND COBALT SULFATE, GALLIUM ARSENIDE, INDIUM PHOSPHIDE AND VANADIUM PENTOXIDE

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations.

Abstract: High-level OVOS (optimized virtual orbital space) CCSD(T) interaction energy calculations (up to the aug-cc-pVQZ basis set) and various extrapolations toward the complete basis set (CBS) limit are presented for the most important structures on the benzene dimer potential energy surface. The geometries of these structures were obtained via an all-coordinate gradient geometry optimization using the DFT-D/BLYP method, covering the empirical dispersion correction fitted exclusively for this system. The fit was carried out against two estimated CCSD(T)/CBS potential energy curves corresponding to the distance variation between two benzene rings for the parallel-displaced (PD) and T-shaped (T) structures. The effect of the connected quadruple excitations on the interaction energy was estimated using the CCSD(TQf) method in a 6-31G*(0.25) basis set, destabilizing the T and T-shaped tilted (TT) structures by ≈0.02 kcal/mol and the PD structure by ≈0.04 kcal/mol. Our best CCSD(T)/CBS results show, within the error bars of the applied methodology, that the energetically lowest-lying structure is the TT structure, which is nearly 0.1 kcal/mol more stable than the almost isoenergetic PD and T structures. The specifically parametrized DFT-D/BLYP method leads to a correct energy ordering of the structures, with the errors being smaller by 0.2 kcal/mol with respect to the most accurate CCSD(T) values.