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fulltext access Computational molecular modeling of the multi-scale dynamics of water and ions at cement interfaces.
Kalinichev A.
NUWCEM 2011 - 1st International Symposium on Cement-based Materials for Nuclear Wastes, France (2011) [in2p3-00677828 - version 1]
Molecular dynamics simulations on the structure and dynamics of H2O, K+, NH4+ on hydrated muscovite surface
Narasimhan L., Ngouana Wakou B. F., Kalinichev A. G.
Clay Minerals Society - 48th Annual Meeting, United States (2011) [in2p3-00769211 - version 1]
The new kinetic database for astrochemistry
TALBI D., Wakelam V.
Journal of Physics: Conference Series 300 (2011) 012029 [hal-00672059 - version 1]
Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations (keynote talk)
Kalinichev A. G.
32nd International Conference on Solution Chemistry, France (2011) [in2p3-00770633 - version 1]
Structure and dynamics of CO2, H2CO3, HCO3-, CO32- in aqueous solutions: Ab initio molecular dynamics simulations
Padma Kumar P., Kalinichev A. G., Kirkpatrick R. J.
32nd International Conference on Solution Chemistry, France (2011) [in2p3-00770626 - version 1]
Direct Infrared Absorption Spectroscopy of Benzene Dimer
Vijayanand C., Biennier L., Arunan E., TALBI D., Georges R.
Journal of Physical Chemistry 115, 41 (2011) 11263 [hal-00672055 - version 1]
Fluid-fluid phase separation under metamorphic conditions: MD simulations of a generalized composition H2O-CO2-NaCl (invited talk)
Kalinichev A. G.
Symposium 19e: Simulation of Geofluids from Melts to Aqueous Solutions, 2011 Goldschmidt Conference, Tchèque, République (2011) [in2p3-00769216 - version 1]
Hydrogen bonding and molecular ordering of water at mineral-solution interfaces (keynote talk)
Kalinichev A. G., Wang J., Kirkpatrick R. J.
08k: Water structure and hydrogen bonding on mineral and nanoparticle surfaces , 2011 Goldschmidt Conference, Tchèque, République (2011) [in2p3-00769215 - version 1]
Structure and H-bonding of aqueous carbonate species from ab initio MD simulation (invited talk)
Padma Kumar P., Kalinichev A. G., Kirkpatrick R. J.
CECAM Workshop "Microscopic-Scale View of CO2 Sequestration", Centre Européen de Calcul Atomique et Moléculaire, Suisse (2011) [in2p3-00770622 - version 1]
Structural Evolution of SiC Nanostructured and Conventional Ceramics under Irradiation
Leconte Y., Audren A., Monnet I., Gosset D., Simeone D. et al
European Materials Research Society Spring Meeting (E-MRS 2011), France (2011) [hal-00660619 - version 1]