Scientific Publications Summary =============================== Marc Baaden 1. Research Articles ==================== 2000 ---- 1. M. Baaden, P. Granger and A. Strich; "Dependence of isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C-X bond in seven simple vinylic derivatives H2C=CH-X.", Mol. Phys., 98, 2000, 329-342. 2. B. Lambert, V. Jacques, A. Shivanyuk, S. E. Matthews, A. Tunayar, M. Baaden, G. Wipff, V. Böhmer, J. F. Desreux; "Calix{4}arenes as selective extracting agents. An NMR dynamic and conformational investigation of the lanthanide(III) and thorium(IV) complexes.", Inorg. Chem., 39, 2000, 2033-2041. 3. M. Baaden, F. Berny, C. Boehme, N. Muzet, R. Schurhammer and G. Wipff; "Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study.", J. Alloys Compounds, 303-304, 2000, 104-111. 4. M. Baaden, F. Berny, N. Muzet, L. Troxler, G. Wipff; "Interfacial features of assisted liquid-liquid extraction of uranyl and cesium salts: a molecular dynamics investigation." , in Calixarenes for Separations, 2000, edited by G. Lumetta, R. D. Rogers, and A. S. Gopalan (Oxford University Press, New York), ACS Symposium Series 757, pp. 71-85. 5. M. Baaden, G. Wipff, M. R. Yaftian, M. Burgard and D. Matt; "Cation coordination by calix{4}arenes bearing amide and/or phosphine oxide pendant groups: how many arms are needed to bind Li+ vs Na+ ? A combined NMR and molecular dynamics study.", J. chem. Soc., Perkin Trans. 2., 2000, 1315-1321. 6. M. Baaden, F. Berny, G. Wipff and C. Madic; "A molecular dynamics and quantum mechanics study of M3+ lanthanide cation solvation by acetonitrile: the role of cation size, counterions and polarization effects investigated.", J. Phys. Chem. A, 104, 2000, 7659-7671. 7. M. Baaden, F. Berny, N. Muzet, R. Schurhammer and G. Wipff; "Separation of radioactive cations by liquid-liquid extraction: computer simulations of water / oil solutions of salts and ionophores.", in Proceedings of the Euradwaste 1999 conference, 2000, edited by C. Davies (EC, Luxemburg), pp. 390-393. 8. L. Troxler, M. Baaden, V. Böhmer and G. Wipff; "Complexation of M3+ lanthanide cations by calix{4}arene-CMPO ligands: a molecular dynamics study in methanol solution and at a water / chloroform interface.", Supramol. Chem., 12, 2000, 27-51. 2001 ---- 9. M. Baaden, F. Berny and G. Wipff; "The chloroform / TBP / aqueous nitric acid interfacial system: a molecular dynamics investigation.", J. Mol. Liq., 90, 2001, 1-9. 10. M. Baaden, M. Burgard, C. Boehme and G. Wipff; "Lanthanide cation binding to a phosphoryl-calix{4}arene: the importance of solvent and counterions investigated by molecular dynamics and quantum mechanical simulations", Phys. Chem. Chem. Phys., 3, 2001, 1317-1325 11. M. Baaden, M. Burgard, and G. Wipff; "TBP at the water - oil interface: the effect of TBP concentration and water acidity investigated by molecular dynamics simulations", J. Phys. Chem., 2001, submitted 8-5-2001, accepted 27-7-2001 12. M. Baaden, R. Schurhammer and G. Wipff; "Molecular dynamics study of the uranyl extraction by TBP: demixing of water / 'oil' / TBP solutions with a comparison of supercritical CO2 and chloroform.", J. Phys. Chem., 2001, submitted 12-6-2001 2. Scientific Presentations and Posters ======================================= 1999 ---- 13. M. Baaden, M. Burgard, D. Matt and G. Wipff, "Selective extraction of lanthanide cations by tetra-phosphineoxide substituted calix{4}arenes: a molecular dynamics study at a water/chloroform interface." o Meeting of the SFC-Grand Est, Strasbourg, France, January 21-22, 1999. o Annual meeting of the GDR PRACTIS, Avignon, France, Febuary 25th, 1999. o Journée de l'école doctorale de Chimie Physique of Strasbourg, France, April, 1999. o PRACTIS Atelier "Modélisation", Seyssins, France, November 25th 1999. 14. M. Baaden, M. Burgard, D. Matt and G. Wipff, "Selective extraction of lanthanide cations by tetra-phosphineoxide substituted calix{4}arenes: a molecular dynamics study at a water/chloroform interface." o Short presentation, Journée de l'école doctorale de Chimie Physique of Strasbourg, France, April, 1999. 15. M. Baaden, "Solvation of M3+ lanthanide cations in acetonitrile solution" o Seminar lecture, Strasbourg, France, May, 1999. 16. M. Baaden, L. Troxler and G. Wipff, "Interfacial aspects in liquid-liquid ion extraction." o 26th International conference on solution chemistry (26ICSC), Fukuoka, Japan, 27 July 1999. 17. A. Strich, M. Baaden and P. Granger, "Dependence of Isotropic Shift Averages and Nuclear Shielding Tensors on the Internal Rotation of the Functional Group X about the C-X bond in Seven Simple Vinylic Derivatives H2C=CH-X." o 6ème Ecole d'Eté de Physico-Chimie Théorique, Marly-le Roi, September 6-10, 1999. o 11th European seminar on computational methods in quantum chemistry, Zakopane, Poland, September 23-25, 1999. o 2ème rencontre des Chimistes Théoriciens du Grand Est, Reims, October 15th 1999. 2000 ---- 18. M. Baaden, F. Berny, N. Muzet, R. Schurhammer and G. Wipff, "Computer Modeling of liquid - liquid ion extraction." o Euradwaste '99, Luxembourg, November 15-18, 1999. o PRACTIS Atelier "Modélisation", Seyssins, France, November 25th 1999. o 2nd COST D11 workshop on supramolecular chemistry, Strasbourg, France, December 10-12, 1999. o Journées PRACTIS, Villeneuve-lès-Avignon, February 17-18, 2000. 19. M. Baaden, "Etudes de molécules extractantes en solution: aspects structuraux et mécanistiques des effets de synergie" o Doctoriales d'Alsace 1999, Mittelwihr, France, November 1999. o Journées PRACTIS, Villeneuve-lès-Avignon, February 17-18, 2000. 20. M. Baaden, L. Troxler and G. Wipff, "Interfacial aspects in liquid-liquid ion extraction." o Seminar lecture, Oxford, England, 9 June 2000. 21. M. Baaden, "Energy profiles for interface crossing in liquid-liquid ion extraction" o Seminar lecture, Zurich, Switzerland, 24 May 2000. 22. M. Baaden, "Energy profiles for interface crossing in liquid-liquid ion extraction" o CECAM workshop on challenges in Free energy calculations, Lyon, France, 22 June 2000. 2001 ---- 23. M. Baaden, various seminar lectures, Oxford, England.