Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization von Cornil, J., Gueli, I., Dkhissi, A., Sancho-Garcia, J. C., Hennebicq, E., Calbert, J. P., Lemaur, V., Beljonne, D., Brédas, J. L.

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A MEMS-based solid propellant microthruster array for space and military applications von Chaalane, A, Chemam, R, Houabes, M, Yahiaoui, R, Metatla, A, Ouari, B, Metatla, N, Mahi, D, Dkhissi, A, Esteve, D

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Multiscale Modeling of the Atomic Layer Deposition of HfO2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure von Dkhissi, A, Estève, A, Mastail, C, Olivier, S, Mazaleyrat, G, Jeloaica, L, Djafari Rouhani, M

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Theoretical and experimental study of low band gap polymers for organic solar cells von DKHISSI, A, OUHIB, F, CHAALANE, A, HIORNS, Roger C, DAGRON-LARTIGAU, C, IRATCABAL, P, DESBRIERES, J, POUCHAN, C

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Oligothiophene radical cations: Polaron structure in hybrid DFT and MP2 calculations von Geskin, V. M., Dkhissi, A., Brédas, J. L.

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Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation von DKHISSI, A, MAZALEYRAT, G, ESTEVE, A, DJAFARI ROUHANI, M

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Introducing densification mechanisms into the modelling of HfO2 atomic layer deposition von Mastail, C., Lanthony, C., Olivier, S., Ducéré, J.-M., Landa, G., Estève, A., Djafari Rouhani, M., Richard, N., Dkhissi, A.

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Y-DNA melting: a short tale of three scales von Dkhissi, A, Renvez, G, Blossey, R

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Understanding the Microscopic Structure of SAMs/SiO2 Interfaces in the Presence of Water Using First-Principles Modeling von Dkhissi, A, Esteve, A, Djafari-Rouhani, M, Jeloaica, L

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Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene) von Dkhissi, A., Louwet, F., Groenendaal, L., Beljonne, D., Lazzaroni, R., Brédas, J.L.

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Evidence of the Ge nonreactivity during the initial stage of SiGe oxidation von Dkhissi, A., Upadhyay, A. K., Hemeryck, A., Estève, A., Landa, G., Pochet, P., Rouhani, M. Djafari

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Stability of Frenkel pairs in Si(1 0 0) surface in the presence of germanium and oxygen atoms von Fetah, S., Chikouche, A., Dkhissi, A., Landa, G., Pochet, P.

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Self-Assembled Monolayers and Preorganization of Organosilanes Prior to Surface Grafting onto Silica:  A Quantum Mechanical Study von Dkhissi, A, Estève, A, Jeloaica, L, Estève, D, Rouhani, M. Djafari

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First-principles study of near surface point defects stability in Si (100) and SiGe(100) von Fetah, S., Chikouche, A., Dkhissi, A., Estève, A., Djafari Rouhani, M., Landa, G., Pochet, P.

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Density functional theory and Hartree-Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers von Dkhissi, A., Beljonne, D., Lazzaroni, R., Louwet, F., Groenendaal, L., Brédas, J. L.

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Stability domains of actin genes and genomic evolution von Carlon, E, Dkhissi, A, Malki, M Lejard, Blossey, R

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Matrix-isolation FT-IR study and theoretical calculations of the vibrational, tautomeric and H-bonding properties of hypoxanthine von Ramaekers, R, Maes, G, Adamowicz, L, Dkhissi, A

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Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes von Silvi, B., Wieczorek, R., Latajka, Z., Alikhani, M. E., Dkhissi, A., Bouteiller, Y.

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Spectroscopic studies of proton transfer in hydrogen bonding: adenine complexed to HCl von Dkhissi, A., Houben, L., Adamowicz, L., Maes, G.

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Substrate size effects in the modeling of molecular grafting: Case of organo-silane chains on silica von Dkhissi, A., Estève, A., Jeloaica, L., Rouhani, M. Djafari, Landa, G.

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