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68 documents ordered by : Date Title first author name document type Submit date

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Effective dynamics for a kinetic Monte-Carlo model with slow and fast time scales Lahbabi S., Legoll F. [hal-00772489 - version 1] (10/01/2013)

Donor and acceptor levels of organic photovoltaic compounds from first principles Dabo I., Ferretti A., Park C.-H., Poilvert N., Li Y., Cococcioni M., Marzari N. Physical Chemistry Chemical Physics 15 (2013) 685-695 [hal-00749316 - version 1]

Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions Dabo I. Physical Review B 86 (2012) 035139 [hal-00717145 - version 1]

Low rank approximation for the numerical simulation of high dimensional Lindblad equations Bris C. L., Rouchon P. [hal-00719907 - version 1] (2012-07-22)

Derivation of Langevin Dynamics in a nonzero Background Flow Field Dobson M., Legoll F., Lelièvre T., Stoltz G. [hal-00680278 - version 1] (19/03/2012)

Revised self-consistent continuum solvation in electronic-structure calculations Andreussi O., Dabo I., Marzari N. Journal of Chemical Physics 136 (2012) 064102 [hal-00655013 - version 1]

Two mathematical tools to analyze metastable stochastic processes Lelièvre T. [hal-00661385 - version 1] (2012-01-19)

Some remarks on free energy and coarse-graining Legoll F., Lelievre T. In Numerical analysis and multiscale computations (2012) 420 p. [hal-00511221 - version 1]

Mesoscopic simulations of shock-to-detonation transition in reactive liquid high explosive Maillet J.-B., Bourasseau E., Desbiens N., Vallverdu G., Stoltz G. EPL (Europhysics Letters) 96, 6 (2011) 68007 [hal-00676470 - version 1]

Negative thermal conductivity of chains of rotors with mechanical forcing Iacobucci A., Legoll F., Olla S., Stoltz G. Physical Review E 84 (2011) 061108 [hal-00608036 - version 1]