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

1 - 2

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]

Variational Minimization of Orbital-dependent Density Functionals Park C.-H., Ferretti A., Dabo I., Poilvert N., Marzari N. [hal-00617719 - version 1] (30/08/2011)

Molecular Simulations of Shock to Detonation Transition in Nitromethane Maillet J.-B., Vallverdu G., Desbiens N., Stoltz G., Bourasseau E. [hal-00609415 - version 1] (19/07/2011)

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations Li Y., Dabo I. Physical Review B 84, 15 (2011) 11 p. [hal-00608200 - version 1]

The Microscopic Origin of the Macroscopic Dielectric Permittivity of Crystals: A Mathematical Viewpoint Cancès E., Lewin M., Stoltz G. In Numerical Analysis of Multiscale Computations. Proceedings of a Winter Workshop at the Banff International Research Station 2009 (2011) 87--125 [hal-00527022 - version 1]

Towards First-principles Electrochemistry Dabo I., Cancès E., Li Y.L., Marzari N. [hal-00537281 - version 1] (18/11/2010)

Improving on computation of homogenized coefficients in the periodic and quasi-periodic settings Blanc X., Le Bris C. Networks and Heterogeneous Media 5, 1 (2010) 1-29 [hal-00625537 - version 1]

Koopmans' condition for density-functional theory Dabo I., Ferretti A., Poilvert N., Li Y., Marzari N., Cococcioni M. Physical Review B 82, 11 (2010) 115121 [hal-00509584 - version 1]

Reducing the thermal conductivity of carbon nanotubes below the random isotope limit Stoltz G., Mingo N., Mauri F. Physical Review B 80 (2009) 113408 [hal-00411573 - version 1]