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Computational molecular modeling of mineral-water interfaces for geochemical and environmental applications (invited lecture)
Kalinichev A. G.
VIII International School of Earth's Sciences I.S.E.S., Ukraine (2012) [in2p3-00769187 - version 1]
DFT study of the fragmentation mechanism of uracil RNA base.
Arani L. S., Mignon P., Abdoul-Carime H., Farizon B., Farizon M. et al
Physical Chemistry Chemical Physics 14, 28 (2012) 9855-9870 [hal-00877324 - version 1]
Structure and Energetics of Smectite Interlayer Hydration: Molecular Dynamics Investigations of Na- and Ca Hectorite
Morrow C. P., Yazaydin A. O., Bowers G. M., Kalinichev A. G., Kirkpatrick R. J.
Symposium 8g: Structure and dynamics of ions and water at mineral-water interfaces: insights from experimental and computational studies, 2012 Goldschmidt Conference, Canada (2012) [in2p3-00769208 - version 1]
Molecular structure and dynamics of nano-confined aqueous solutions: Computer simulations of clay, cement, and polymer membranes
Kalinichev A. G.
NATO Advanced Research Workshop on the Physical Chemistry of Capillary and Bound/Confined Liquids, Israel (2012) [in2p3-00769209 - version 1]
Theoretical infrared spectra of biphenyl, terphenyls and tetraphenyls for astrophysical purposes
TALBI D., Chandler G.
Journal of Molecular Spectroscopy 275 (2012) 21, [hal-00701677 - version 1]
Computational molecular modeling for nuclear waste management and other radiochemical applications (invited talk)
Kalinichev A. G., Narasimhan L., Ngouana Wakou B. F.
Journée GRIM3 2012, Groupe de Recherche Interdisciplinaire sur les Matériaux, les Molécules et la Matière, France (2012) [in2p3-00769210 - version 1]
Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with N2H+
Kashinski D.O., TALBI D., Hickman A.P.
Chemical Physics Letters 529 (2012) 10-15 [hal-00701669 - version 1]
Recombination by Electron Capture in the Interstellar Medium
Bacchus-montabonel M.C., TALBI D.
Dans ADVANCES IN THE THEORY OF QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS (2012) 369-379, Volume: 22 [hal-00701665 - version 1]
Rate Constants and Branching Ratios for the Reaction of CH Radicals with NH3 : A Combined Experimental and Theoretical Study
Blitz M.A., TALBI D., Seakins P.W., Smith I.W.M.
Journal of Physical Chemistry 116 (2012) 5877 [hal-00672054 - version 1]
Theoretical approaches for studying Astrochemistry
in Chemistry in Astrophysical Media AstrOHP 2010 (2011) 02002 [hal-00672051 - version 1]