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70 Documents classés par :  Date Titre Nom du premier auteur Type de documents Date de dépôt

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State-to-State Quantum Mechanical Calculations of Rate Coefficients for the D+ + H2 → HD + H+ Reaction at Low Temperature SCRIBANO Y., Honvault P. Journal of Physical Chemistry (2013) 10.1021/jp3124549 [hal-00801244 - version 1]

Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations Champion J., Sabatié-Gogova A., Bassal F., Ayed T., Alliot C. et al Journal of Physical Chemistry A 117 (2013) 1983-1990 [in2p3-00804191 - version 1]

Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies Szczerba M., Klapyta Z., Kalinichev A. G. 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", France (2012) [in2p3-00769154 - version 1]

Effects of surface cations on the structure and dynamics of the hydrogen-bonding network at the illite-water interface: A molecular dynamics simulation study Narasimhan L., Kalinichev A. G. 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", France (2012) [in2p3-00769153 - version 1]

Molecular modeling of the swelling properties and interlayer structure of Cs, Na, K-Montmorillonite: Effects of charge distribution in the clay layers Ngouana Wakou B. F., Kalinichev A. G. 5th International meeting "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement", France (2012) [in2p3-00769152 - version 1]

Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations Kalinichev A. G. Pure and Applied Chemistry (2012) [in2p3-00769189 - version 1]

On the hydrogen bonding structure at the aqueous interface of ammonium-substituted mica: A molecular dynamics simulation Narasimhan L., Kalinichev A. G. Zeitschrift fur Naturforschung a (2012) [in2p3-00768710 - version 1]

Slow diffusional dynamics of water in cement nanopores: Multiscale challenges for atomistic modeling (topic leader) Kalinichev A. G., Kirkpatrick R. J. International US-Poland Workshop "Multiscale Computational Modeling of Cementitious Materials", Pologne (2012) [in2p3-00769185 - version 1]

Mineral-fluid interactions on the molecular scale: Computational atomistic modeling of clay-related materials for geochemical and environmental applications Kalinichev A. G. Invited seminar at the Institute of Geological Sciences, Polish Academy of Sciences, Pologne (2012) [in2p3-00769160 - version 1]

Molecular Modeling of the Swelling Properties and Interlayer Structure of Cs, and K-Montmorillonites: Effects of Charge Distribution in the Clay Layers Ngouana Wakou B. F., Kalinichev A. G. XIIIe journées nationale de radiochimie et de chimie nucléaire, France (2012) [in2p3-00769157 - version 1]