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J. Simon, sur la simulation moléculaire du stcokage, de la ségéragation et la dissociation du dihydrogène, 2019.

, Le CNRS au sein du dispositif de recherche français : ses relations avec d'autres organismes, La revue pour l?histoire du CNRS, issue.11, 2006.

H. Jobic and D. N. Theodorou, Diffusion quasi-élastique des neutrons et simulations de dynamique moléculaire : des techniques complémentaires pour étudier la diffusion dans les zéolithes, École thématique de la Société Française de la Neutronique, vol.12, pp.159-159, 2007.

Y. Boughaleb, Relation entre les propriétés dynamiques et structurales des conducteurs superioniques, Journal de Physique, vol.49, issue.12, pp.2077-2088, 1988.

, Theoretical and Computational Chemistry, Theoretical and Computational Chemistry, p.ii, 2004.

. De-l'universite and . De-poitiers, Préservation de l'indice d'octane des essences-Etude des facteurs influençant l'hydrogénation des oléfines sur catalyseurs d'hydrotraitement" Laboratoire de Catalyse en Chimie Organique (LACCO

L. Michel, D. De-recherche, C. Ircelyon, ). , R. Jean-françois et al., Examinateur Direction : Laurence VIVIER, Maître de Conférences, HDR Daniel DUPREZ, Directeur de Recherches CNRS, 2006.

P. Guy and P. , , 2004.

. Publications-internationales-a-comite and . De-lecture-le-symbole, après mon nom sur certains articles indique que j'étais auteur correspondant. Le facteur d'impact (IF) du journal l'année de la parution est indiqué entre parenthèses quand il est disponible. Les huit articles sélectionnés apparaissant en italique sont représentatifs de mes activités. 8 articles en tant que 1 er auteur, 20 articles en tant qu'auteur correspondant, Hydrogenation of olefins over hydrotreating catalysts. Effect of the olefin structure, vol.50, pp.418-420, 2005.

. P2-m, L. Badawi, G. Vivier, D. Pérot, and . Duprez, Promoting effect of cobalt and nickel on the activity in hydrogenation and isomerization of olefins of hydrotreating catalysts, Journal of Molecular Catalysis A : Chemical, vol.293, pp.53-58, 2008.

. P3-m, S. Badawi, J. Cristol, E. Paul, and . Payen, DFT study of furan adsorption on stable molybdenum sulfide under HDO conditions, vol.12, pp.754-761, 2009.

M. P4-a.-popov, E. Badawi, J. M. Kondratieva, J. E. Goupil, L. Fallah et al., Deactivation of MoS 2 -based hydrodeoxygenation catalysts: the effect of water, Prep.Pap-Am.Chem.Soc., Div. Pet. Chem, vol.53, issue.2, pp.204-207, 2009.

. P5-m, L. Badawi, D. Vivier, and . Duprez, Kinetic study of hydrogenation of olefins on hydrotreating catalysts, Journal of Molecular Catalysis A: Chemical, vol.320, pp.34-39, 2010.

. P6-m, J. Badawi, S. Paul, E. Cristol, and . Payen, Guaiacol derivatives and inhibiting species adsorption over MoS 2 and CoMoS catalysts under HDO conditions: a DFT study, Catalysis Communications, vol.12, pp.901-905, 2011.

. P7-m, J. Badawi, S. Paul, E. Cristol, Y. Payen et al., Effect of water on the stability of Mo and CoMo hydrodeoxygenation catalysts: A combined experimental and DFT study, Journal of Catalysis, vol.282, pp.155-164, 2011.

. P8-m, B. Badawi, S. Xerri, L. Canneaux, F. Cantrel et al., Molecular structures and thermodynamic properties of 12 gaseous cesium-containing species of nuclear safety interest: Cs 2, Journal of Nuclear Materials, vol.420, pp.452-462, 2012.

J. M. P9-i.-graca, M. F. Lopes, M. Ribeiro, S. Badawi, P. Laforge et al., HY + HZSM-5 mixtures cracking behaviour in presence of phenol: An analysis to the bio-oils and FCC feedstocks co-processing, Fuel, vol.94, pp.571-577, 2012.

S. P10-b.-xerri, F. Canneaux, J. Louis, F. Trincal, M. Cousin et al., Ab initio calculations and iodine kinetic modelling in the reactor coolant system of a pressurised water reactor in case of severe accident, Computational and Theoretical Chemistry, vol.990, pp.194-208, 2012.

. M. P11-s, M. Souvi, J. Badawi, S. Paul, L. Cristol et al., A DFT study of the hematite surface state towards H 2 , H 2 O and O 2 partial pressures, Surface Science, vol.610, pp.7-15, 2013.

. P12-m, J. Badawi, E. Paul, Y. Payen, F. Romero et al., Hydrodeoxygenation of phenolic compounds by sulfided (Co)Mo/Al 2 O 3 catalysts, a combined experimental and theoretical study, Oil & Gas Science and Technology, vol.68, issue.5, pp.829-840, 2013.

. P13-j, M. Srour, F. E. Badawi, A. V. Haj-hassan, and . Postnikov, Crystal structure and energy bands of (Ga/In)Se and Cu(In,Ga)Se 2 semiconductors in comparison, physica status solidi b : basic solid state physics, vol.253, pp.1472-1475, 2016.

M. P14-s.-chibani, S. Chebbi, T. Lebègue, M. Bu?ko, *. Badawi et al., Journal of Chemical Physics, vol.144, p.244705, 2016.

M. P15-s.-chibani, S. Chebbi, L. Lebègue, M. Cantrel, and *. Badawi, Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study, Phys. Chem. Chem. Phys, vol.18, pp.25574-25581, 2016.

. P16-h, Y. P. Jabraoui, A. Vaills, M. Hasnaoui, S. Badawi et al., Effect of sodium oxide modifier on structural and elastic properties of silicate glass, Journal of Physical Chemistry B, vol.120, pp.13193-13205, 2016.

S. P17-m.-chebbi, J. Chibani, L. Paul, M. Cantrel, and *. Badawi, Evaluation of volatile iodine trapping in presence of contaminants: a periodic DFT study on cation exchanged-faujasite, Microporous and Mesoporous Materials, vol.239, pp.111-122, 2017.

. P18-j, A. V. Srour, M. Postnikov, F. E. Badawi, and . Haj-hassan, Competing Structures in (In,Ga)Se and (In,Ga) 2 Se 3 Semiconductors, physica status solidi b : basic solid state physics, vol.254, p.1700120, 2017.

I. P19-s.-chibani, S. Medlej, J. G. Lebègue, L. Ángyán, M. Cantrel et al., Pb(II) and Hg(II)-exchanged mordenite for the adsorption of I 2 , ICH 3 , H 2 O, CO, ClCH 3 and Cl 2 : a density functional study, ChemPhysChem, vol.18, pp.1642-1652, 2017.

J. P20-a.-mesbah, C. D. Prakash, S. Malliaskas, M. Lebègue, J. Badawi et al., Syntheses, crystal structures, and optical properties of Ba 5 Ti 2 Se 9 Cl and CsBa 2 Cl 5, Journal of Solid State Chemistry, vol.253, pp.258-262, 2017.

M. P21-h.-jabraoui, A. Malki, M. Hasnaoui, S. Badawi, S. Ouaskit et al., Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics, Phys. Chem. Chem. Phys, vol.19, pp.19083-19093, 2017.

. M. P22-s, M. Souvi, F. Badawi, J. Virot, S. Paul et al., Influence of water, dihydrogen and dioxygen on the stability of the Cr 2 O 3 surface: a first-principles investigation, Surface Science, vol.666, pp.44-52, 2017.

. P23-t, S. Bu?ko, J. Chibani, L. Paul, M. Cantrel et al., Dissociative iodomethane adsorption on Ag-MOR and formation of AgI clusters: an ab-initio molecular dynamics study, Phys. Chem. Chem. Phys, vol.19, pp.27530-27543, 2017.

. P24-e, H. Hessou, M. Jabraoui, S. Chebbi, L. Chibani et al., Evaluation of the inhibiting effect of organic compounds on the adsorption of iodine compounds in cationexchanged zeolites: a DFT study, Euro-Mediterranean and Surrounding Regions, Chapter, vol.37, pp.107-109, 2018.

. O. P25-l, Y. Filippov, I. V. Foucaud, M. Filippova, and . Badawi, New reagent formulations for selective flotation of scheelite from a skarn ore with complex calcium minerals gangue, Minerals Engineering, vol.123, pp.85-94, 2018.

M. P26-s.-chibani, *. Badawi, T. Loiseau, C. Volkringer, L. Cantrel et al., A DFT study of RuO 4 interaction with porous materials: Metal-Organic Framework (MOF) and zeolites, Phys. Chem. Chem. Phys, vol.20, pp.16770-16776, 2018.

M. P27-y.-foucaud, *. Badawi, L. O. Filippov, I. V. Filippova, and S. Lebègue, Surface Properties of Fluorite in Presence of Water: an Atomistic Investigation, Journal of Physical Chemistry B, vol.122, pp.6829-6836, 2018.

S. M. P28-m.-jouyandeh, M. Reza-paran, S. Shabanian, H. Ghiyasi, M. Vahabi et al., Curing behavior of epoxy/Fe 3 O 4 nanocomposites: A comparison between the effects of bare Fe 3 O 4 , Fe 3 O 4 /SiO 2 /Chitosan and Fe 3 O 4 /SiO 2 /Chitosan/Imide/Phenylalanine-modified nanofillers, Progress in Organic Coatings, vol.123, pp.10-19, 2018.

M. P29-h.-jabraoui, S. Badawi, Y. Lebègue, and . Vaills, Elastic and structural properties of low silica calcium aluminosilicate glasses from molecular dynamics simulations, Journal of Non Crystalline Solids, vol.499, pp.142-152, 2018.

. P30-j, M. Srour, F. E. Badawi, A. V. Haj-hassan, and . Postnikov, Comparative study of structural and electronic properties of GaSe and InSe polytypes, Journal of Chemical Physics, vol.149, p.54106, 2018.

. P31-i, H. Khalil, G. Jabraoui, S. Maurin, M. Lebègue et al., Selective Capture of Phenol from Biofuel Using Protonated Faujasite Zeolites with Different Si/Al Ratios, Journal of Physical Chemistry C, vol.122, issue.46, pp.26419-26429, 2018.

. P. P32-e, W. G. Hessou, D. Kanhounnon, H. Rocca, C. Monnier et al., Adsorption of NO, NO 2 , CO, H 2 O and CO 2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation, Theoretical Chemistry Accounts, pp.137-161, 2018.

H. R. P33-p.-losch, O. Joshi, A. Vozniuk, C. Gruenert, H. Ochoa-hernandez et al., Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies, Journal of American Chemical Society, vol.140, issue.50, pp.17790-17799, 2018.

S. P34-y.-foucaud, L. Lebègue, I. Filippov, M. Filippova, and *. Badawi, Molecular Insight into Fatty Acids Adsorption on Bare and Hydrated (111) Fluorite Surface, Journal of Physical Chemistry B, vol.122, pp.12403-12410, 2018.

. P35-a, S. Semmeq, A. Ouaskit, M. Monari, and *. Badawi, Ionization and Fragmentation of Uracil upon Microhydration, Phys. Chem. Chem. Phys, vol.21, pp.4810-4821, 2019.

. P36-m, W. J. Fischer, M. Kim, S. Badawi, and . Lebègue, Benchmarking the Performance of Approximate van der Waals Methods for the Structural and Energetic Properties of SiO 2 and AlPO 4 Frameworks, Journal of Chemical Physics, vol.150, p.94102, 2019.

M. P37-y.-foucaud, L. Badawi, and . Filippov, Comment on: Effects of crystal chemistry on sodium oleate adsorption on fluorite surface investigated by molecular dynamics simulation: Renji Zheng, Minerals Engineering, vol.124, pp.156-159, 2018.

A. P38-d.-rocca, M. Dixit, S. Badawi, T. Lebègue, T. Gould et al., Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties, Physical Review Materials -Rapid Communications, vol.3, p.40801, 2019.

A. P39-m.-kbirou, K. Hasnaoui, M. Saadouni, M. Badawi, and . Mazroui, Pressure effects on local atomic structure of Ni 15 Co 15 Al 70 Metallic Glasses, Computational Materials Science, vol.166, pp.20-29, 2019.

. P40-h, E. P. Jabraoui, S. Hessou, L. Chibani, S. Cantrel et al., Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites: A comparative periodic DFT study for several silver loadings, Applied Surface Science, pp.56-63, 2019.

. P. P41-e, M. Hessou, J. Ponce-vargas, J. C. Mensah, F. Santos et al., Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study, vol.9, p.715, 2019.

L. P42-t.-ayadi, M. Debbichi, M. Badawi, H. Said, D. Kim et al., Lebègue An ab initio study of the ferroelectric In 2 Se 3 /graphene heterostructure, E, vol.114, p.113582, 2019.

. P. P43-e, H. Hessou, M. T. Jabraoui, J. Alice-kpota-houngue, M. Mensah et al., A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite, Zeitschrift für Kristallographie -Crystalline Materials, vol.234, pp.469-482, 2019.

I. P44-h.-jabraoui, S. Khalil, M. Lebègue, and *. Badawi, Ab Initio Screening of Cation-Exchanged Zeolites for Biofuel Purification, Molecular Systems Design and Engineering, vol.4, pp.882-892, 2019.

. A. P45-g, A. Kpotin, A. Bédé, W. Houngue-kpota, U. A. Anatovi et al.,

J. S. Mensah, M. Gómez-jeria, and *. Badawi, Relationship between electronic structures and antiplasmidial activities of xanthone derivatives: A 2D-QSAR approach, Structural Chemistry, 2019.

. M. P46-e, A. Ghardi, M. Atila, A. Badawi, S. Hasnaoui et al., Computational Insights into the Structure of Barium Titanosilicate Glasses, Journal of the American Ceramic Society, 2019.

F. P47-v.-akbaria, H. Najafia, M. Vahabi, M. Jouyandeh, S. Badawi et al., Surface chemistry of halloysite nanotubes controls the curability of low filled epoxy nanocomposites, Progress in Organic Coatings, vol.135, pp.555-564, 2019.

. P48-n.-boudghene, T. Stambouli, M. Ouahrani, A. H. Badawi, A. Reshak et al., Untangling electronic, optical and bonding properties of hexagonal bismuth borates SrBi 2 B 2 O 7 crystal for ultraviolet opto-electronic applications: an ab initio study, Journal of Alloys and Compounds, vol.803, pp.1127-1135, 2019.

A. P49-s.-daoudi, M. Semmeq, X. Badawi, Y. Assfeld, M. Arfaoui et al., Electronic structure and optical properties of isolated and TiO 2 -grafted free base porphyrins for water oxidation, Journal of Computational Chemistry, 2019.

M. P50-i.-matrane, R. Mazroui, M. Ferrando, S. Badawi, and . Lebègue, Adsorption and diffusion of Pt, Cu, Ag and Au on missing row reconstructed Pt(110) surfaces: an ab initio investigation, Surface Science, vol.690, p.121463, 2019.

. G. P51-w, U. A. Kanhounnon, G. A. Kuevi, S. Kpotin, A. K. Koudjina et al., Quantum Mechanistic Study of Furan and 2-Methylfuran Hydrodeoxygenation on Molybdenum and Tungsten Sulfide Clusters, Journal of Molecular Modeling, vol.25, p.237, 2019.

. P52-y, S. Berro, S. Gueddida, A. Lebègue, N. Pasc et al., Atomistic description of phenol, CO and H 2 O adsorption over crystalline and amorphous silica surfaces for hydrodeoxygenation applications, Applied Surface Science, vol.494, pp.721-730, 2019.

. P53-a, A. Semmeq, M. Monari, *. Badawi, and S. Ouaskit, Ab initio study of the stepwise vs concerted fragmentation pathways in microhydrated thymine radical cations, Chemistry -A European Journal, 2019.

P. M. Soumises, M. Salazar, B. Badawi, M. Radola, J. M. Macaud et al., Quantum Effects on the Diffusivity of Hydrogen Isotopes in Zeolites, Journal of Physical Chemistry C, 2019.

M. P55-y.-foucaud, *. Badawi, L. O. Filippov, I. V. Filippova, and S. Lebègue, A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation, Minerals Engineering, 2019.

M. P56-y.-foucaud, *. Badawi, L. O. Filippov, O. Barres, I. V. Filippova et al., Synergistic adsorptions of Na 2 CO 3 and Na 2 SiO 3 on calcium minerals revealed by spectroscopic and ab initio molecular dynamics studies, Chemical Science, vol.5, 2019.

M. P57-b.-chehaibou, T. Badawi, T. Bucko, D. Bazhirov, and . Rocca, Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory, Journal of Chemical Theory and Computation, vol.5, 2018.

A. Westermann, B. Azambre, G. Finqueneisel, P. Da-costa, and F. Can, Evolution of unburnt hydrocarbons under ?cold-start? conditions from adsorption/desorption to conversion: On the screening of zeolitic materials, Applied Catalysis B: Environmental, vol.158-159, pp.48-59, 2014.

S. S. Chibani, M. Chebbi, S. Lebègue, T. Bu?ko, and M. Badawi, A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite, The Journal of Chemical Physics, vol.144, issue.24, p.244705, 2016.

-. Badawi, J. G. Ángyán, and J. Paul, Adsorption of hydrocarbons over monovalent cations incorporated into ZSM-5 zeolite for automative depollution: a periodic DFT study, 2 nd ICIEM, International Conference on Integrated Environmental Management for Sustainable Development, vol.4, pp.1737-3638, 2016.

-. Azambre, M. Badawi, L. Cantrel, M. Chebbi, O. Leroy et al., Iodine trapping by porous materials to mitigate radioactive releases to the environment, European Review Meeting on Severe Accident Research, vol.9, pp.54-404, 2019.
URL : https://hal.archives-ouvertes.fr/hal-02923619

. Conferences-invitees-c1-m and . Badawi, Conception par calculs ab initio de formulations zéolithiques optimisées pour la dépollution de l'air, 18èmes Journées Scientifiques Annuelles de la Société Ouest Africaine de Chimie -SOACHIM 2017, pp.8-11, 2017.

. C2-m, . Badawi-;-c3-m, and . Badawi, 2018 XIV-th International Conference on Perspective Technologies and Methods in MEMS Design (MEMSTECH), La dynamique moléculaire ab initio: un outil précieux pour développer des adsorbants sélectifs, Journée Simulation et Zéolithes, UFR Sciences et Techniques, pp.15-2019, 2018.

. Séminaires-invités-s1-m and . Badawi, MoS 2 -based catalysts for upgrading of petroleum cuts and bio-oils: Experimental and DFT studies, Molecular Heterogeneous Catalysis Laboratory (Prof. Van Santen, 2009.

. S2-m and . Badawi, Méthodes DFT pour applications en catalyse, 2010.

. S3-m and . Badawi, Utilisation de la biomasse ligno-cellulosique comme matière première pour la production de biocarburants, Laboratoire Réactions et Génie des Procédés (Dr A. Dufour), École Nationale Supérieure des Industries Chimiques, p.24, 2013.

. S4-m and . Badawi, Applications d'outils de chimie théorique en adsorption et catalyse, Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (Pr. D. Schaniel, Dr S. Lebègue, Dr J. Angyan), 2014.

. S5-m and . Badawi, Screening théorique de cations à incorporer dans une zéolithe ZSM-5 pour permettre un piégeage optimal d'hydrocarbures dans les conditions cold-start, 2014.

. S6-m and . Badawi, Theoretical chemistry tools for adsorption and catalysis -applications for depollution, biomass valorization and nuclear safety, 2015.

. S7-m and . Badawi, Application of van der Waals corrected DFT methods in physics and chemistry : from the calculation of cell parameters to the adsorption of hydrocarbons into zeolites, Allemagne) (Pr M. Springbörg, 2015.

. S8-m and . Badawi, Modélisation ab initio de l'adsorption dans les zéolithes pour la dépollution de l'air, Pr Atohoun, pp.11-2016

. S9-m and . Badawi, Conception par calculs ab initio de matériaux optimisés pour des applications en dépollution, Institut National de la Recherche sur la Sécurité, 2017.

. S10-m and . Badawi, Molecular description of the adsorption of molecules in minerals : the case of cationexchanged zeolites, a density functional study, Laboratoire Géoressources (Pr. L. Filippov), pp.15-2017

. S11-m and . Badawi, Inclusion des forces de dispersion dans les calculs DFT pour des applications physicochimiques: du calcul de paramètres de maille à l'adsorption dans les zéolithes, Laboratoire de Physique de la Matière Condensée, 2017.

. S12-m and . Badawi, Accurate DFT calculations of adsorption enthalpies in zeolites: applications to air depollution, Laboratoire de Catalyse et Spectrochimie (DR F. Maugé, Pr. A. Travert), 2017.

. S13-m and . Badawi, Ab Initio Molecular Dynamics, Density Functional Theory, pp.193-208

. S14-m and . Badawi, Strategy Used to Control the Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations, p.17

. S15-m and . Badawi, In silico design of nanomaterials for environmental and catalytic applications, Lebanese University (Pr F.E.H Hassan), p.27, 2018.

. S16-m and . Badawi, Use of DFT modeling to investigate adsorption processes at the interfaces, ArcelorMittal (Dr A. Correa de Araujo), 2019.

. S17-m and . Badawi, Modeling of collector-mineral interfaces, BASF mining department (Dr A. Michailovski), pp.12-2019

. Communications-orales-internationales, , vol.13

. O1-m, L. Badawi, G. Vivier, and . Pérot, Hydrogenation of olefins over hydrotreating catalysts, Effect of the olefin structure, 230 th ACS National Meeting, 2005.

. O2-m, S. Badawi, J. Cristol, E. Paul, and . Payen, The direct deoxygenation reaction pathway of phenol and 2-ethylphenol over MoS 2 -based catalysts: a DFT study, 21 st North American Catalysis Society Meeting, 2009.

M. O3-a.-popov, E. Badawi, J. M. Kondratieva, J. E. Goupil, L. Fallah et al., Deactivation of MoS 2 -based hydrodeoxygenation catalysts: the effect of water, International Symposium on Advances in Hydroprocessing of Oil Fractions -Ixtapa (Mexico), 2009.

M. O4-a.-popov, E. Badawi, A. Kondratieva, F. Travert, J. P. Maugé et al., Deactivation of MoS 2 -based HDO catalysts: the effect of water, 238 th ACS National Meeting, 2009.

F. O5-y.-romero, S. Richard, M. Brunet, S. Badawi, J. Cristol et al., The direct deoxygenation reaction pathway of phenolic compounds over MoS 2 -based catalysts: a combined experimental and DFT study, th International Symposium on Molecular Aspects of Catalysis by Sulfides, vol.5, 2010.

A. O6-f.-maugé, E. Popov, A. Kondratieva, L. Travert, J. P. Mariey et al., Deactivation of (Co)Mo hydrodeoxygenation catalysts: Effect of water and phenolic compounds, th International Symposium on Molecular Aspects of Catalysis by Sulfides, vol.5, 2010.

J. M. O7-i.-graca, M. F. Lopes, M. Ribeiro, S. Badawi, P. Laforge et al., Transformation of n-heptane in presence of guaiacol over HY and HZSM-5 zeolites at 350 and 450°C, 16 th International Zeolite Conference, 2010.

M. O8-l.-cantrel, F. Badawi, S. Louis, and . Canneaux, Ability of theoretical chemistry to predict thermochemistry and reactivity of gaseous caesium species of nuclear safety interest, 9 th Triennial Congress of the World Association of Theoretical and Computational Chemists, 2011.

. O9-m, S. Badawi, J. Cristol, E. Paul, and . Payen, DFT study of the HDO reaction on sulphide catalyst, 2011.

B. O10-a.-westermann, M. Azambre, G. Badawi, P. D. Finqueneisel, and . Costa, Trapping of unburnt hydrocarbons for « cold-start » applications : screening of zeolitic materials, annual GDRI catalysis for polluting emissions aftertreatement meeting, 2012.

B. O11-a.-westermann, M. Azambre, G. Badawi, P. D. Finqueneisel, and . Costa, Trapping of unburnt hydrocarbons for « cold-start » applications : screening of zeolitic materials, 2013.

B. O12-m.-chebbi, M. Azambre, G. Badawi, T. Finqueneisel, and . Zimny, Using of zeolites for iodine species trapping : potential benefits and strategy of study, PASSAM 1st Workshop on source term mitigation of severe accidents, 2014.

. O13-m, J. Badawi, J. G. Paul, and . Ángyán, In search of a cation to incorporate into ZSM-5 zeolite for optimal hydrocarbon trapping under cold-start conditions : Insights from DFT calculations, International Symposium on Air & Water Pollution Abatement Catalysis AWPAC, 2014.

. G. O14-j, M. Ángyán, T. Badawi, and . Bu?ko, Multicoefficient Density Functional Theory (MC-DFT), th International Conference on Density Functional Theory and its Applications -DFT 2015, vol.16

M. O15-s.-chibani, M. Chebbi, and . Badawi, Adsorption of iodine compounds over zeolite frameworks in the case of nuclear severe accident: a theoretical study, th International Symposium on Microporous and Advanced Materials, vol.6, pp.6-9, 2015.

. O16-m, J. G. Badawi, J. Ángyán, and . Paul, Adsorption of hydrocarbons over monovalent cations incorporated into ZSM-5 zeolite for automative depollution : a periodic DFT study, th International Symposium on Microporous and Advanced Materials, vol.6, pp.6-9, 2015.

. G. O17-j, M. Ángyán, T. Badawi, and . Bu?ko, Dispersion corrected Kohn-Sham: simple model from first principles and benchmarking by hydrocarbon adsorption energies in zeolites, 14 th Central European Symposium on Theoretical Chemistry -CESTC, pp.6-9, 2015.

J. O18-a.-postnikov, M. Srour, F. E. Badawi, and . Haj-hassan, Assessment of first-principles structure optimisations, their impact on the band structures, and relative stability of polytypes in GaSe and InSe semiconductors, 80 th Annual Conference of Deutsche Physikalische Gesellschaft -DPG 2016, 2016.

. G. O19-w, M. Kanhounnon, G. S. Badawi, U. A. Atohoun, G. A. Kuevi et al., Hydrodésoxygénation du furane et de deux de ses dérivés sur du sulfure de molybdène, 17èmes Journées Scientifiques Annuelles de la Société Ouest Africaine de Chimie -SOACHIM 2016, pp.2-5, 2016.

. O20-m, M. Badawi, S. Chebbi, T. Chibani, S. Bu?ko et al., Design by ab initio methods of faujasite zeolites to selectively capture iodine species for nuclear safety, 2 nd International Workshop on, Advanced Materials CFWAM, vol.2, 2016.

. O21-j, A. Srour, M. Postnikov, F. E. Badawi, and . Haj-hassan, Competing Structures and Lattice Dynamics in (In,Ga)Se and, 20 th International Conference on Ternary and Multinary Compounds ICTMC-20, 2016.

M. O22-a.-dixit, T. Badawi, S. Bu?ko, J. G. Lebègue, D. Ángyán et al., Accurate ground-state correlation energies within the RPA and beyond: Theory and applications to molecules and zeolites, Chemical Physics Conference, 2016.

. O23-m, S. Badawi, T. Chibani, M. Bu?ko, S. Chebbi et al., Use of density functional theory to design optimized zeolites for the selective capture iodine species in case of nuclear severe accident, Chemical Physics Conference, 2016.

M. O24-a.-dixit, T. Badawi, S. Bu?ko, J. G. Lebègue, D. Ángyán et al., Zero and finite temperature adsorption energies in zeolites: A random phase approximation study, APS March Meeting, 2017.

. O25-t, S. Bu?ko, J. F. Chibani, L. Paul, M. Cantrel et al., On the mechanism of dissociative adsorption of iodomethane in silver exchanged mordenite: an ab initio molecular dynamics study, 7 th FEZA Conference "The Zeolites: Materials with Engineered Properties, 2017.

. O26-m, T. Badawi, J. G. Bu?ko, A. Ángyán, S. Dixit et al., Adsorption enthalpies of hydrocarbons in zeolites: Assessment of van der Waals correction schemes in DFT and AIMD simulations, 7 th FEZA Conference "The Zeolites: Materials with Engineered Properties, 2017.

. O28-e, H. Hessou, S. Jabraoui, M. Chibani, L. Chebbi et al., Evaluation of the inhibiting effect of organic compounds on the adsorption of iodine compounds in cation-exchanged zeolites: a DFT study, vol.1, 2017.

. O29-i, H. Khalil, M. Jabraoui, S. Badawi, K. Lebègue et al., , 2018.

. O30-t, M. Bu?ko, S. Badawi, J. Chibani, L. Paul et al., Ability of silver mordenite to strongly trap iodomethane from nuclear streams: a mechanistic description by ab initio molecular dynamics, rd International Conference on Integrated Environmental Management for Sustainable Development, vol.1, 2018.

. P. O32-e, W. G. Hessou, F. Kanhounnon, C. Delachaux, H. Vallières et al., Cationic screening in faujasite zeolite for the selective removal of NO x and CO from diesel exhaust gases, rd International Conference on Integrated Environmental Management for Sustainable Development, vol.3, 2018.

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. O34-m, A. Badawi, J. Postnikov, F. E. Srour, and . Haj-hassan, Structure and Electronic Properties of InSe and GaSe Polytypes, APS March Meeting, 2019.

A. O35-d.-rocca, M. Dixit, S. Badawi, T. Lebègue, T. Gould et al., Bridging molecular dynamics and correlated wave-function methods for accurate finite temperature properties, APS March Meeting, 2019.

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. On2-m, A. Badawi, A. Pasc, M. Dufour, S. Etienne et al., Développement de catalyseurs innovants pour la conversion de la lignine en produits à forte valeur ajoutée-une approche pluridisciplinaire, pp.12-13, 2015.

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, Chronique : Journées forestières franco-belges - Congrès international des préposés des eaux et forêts - Journées internationales d'études agricoles à l'Ecole de culture et d'élevage d'Ath - Colloque forestier dans les Cévennes - Société botanique de France - Les chablis de février 1958 dans les Vosges - Concours de bûcherons - Distinctions, Revue Forestière Française, issue.11, p.727, 1958.

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M. A16-a.-dixit, T. Badawi, S. Bu?ko, J. G. Lebègue, D. Ángyán et al., Zero and Finite Temperature Adsorption Energies in Zeolites: A Random Phase Approximation Study, Workshop on "Theory and applications of RPA-and-beyond methods in physics and chemistry, pp.2-4, 2017.

M. A17-s.-chibani, T. Chebbi, S. Bu?ko, J. Lebègue, L. Paul et al., Utilisation de la DFT pour le piégeage sélectif de composés iodés par les zéolithes en cas d'accident nucléaire grave, 11 ème Rencontre des, Chimistes Théoriciens du Grand Est, pp.8-9, 2017.

. M. A18-s, M. Souvi, F. Badawi, J. Virot, S. Paul et al., Influence of water, dihydrogen and dioxygen on the stability of the Cr 2 O 3 surface, XLIII Congress of Theoretical Chemists of Latin Expression, pp.3-7, 2017.

M. A19-s.-chibani, T. Chebbi, S. Bu?ko, L. Lebègue, M. Cantrel et al., Capture of iodine species on zeolites in a nuclear accident: evaluation of inhibiting effects using DFT simulations, 7 th FEZA Conference "The Zeolites: Materials with Engineered Properties, 2017.

Y. Berro, S. Gueddida, Y. Bouizi, C. Bellouard, N. E. Bendeif et al., Imprinting isolated single iron atoms onto mesoporous silica by templating with metallosurfactants, Journal of Colloid and Interface Science, vol.573, pp.193-203, 2020.
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E. A20-h.-jabraoui, S. Hessou, M. Chibani, S. Chebbi, L. Lebègue et al., Adsorption of volatile iodine and organic compounds by silver-exchanged zeolites for nuclear safety: a DFT study, 6 th Franco-Maghreb Conference on, Casablanca (Marocco), 2018.

M. A22-s.-chibani, T. Badawi, C. Loiseau, L. Volkringer, J. Cantrel et al., A DFT study of RuO 4 interaction with porous materials: Metal-Organic Framework (MOF) and zeolites, 1 st International Conference of the French Group of Zeolites, 2018.

Y. Berro, S. Gueddida, Y. Bouizi, C. Bellouard, N. E. Bendeif et al., Imprinting isolated single iron atoms onto mesoporous silica by templating with metallosurfactants, Journal of Colloid and Interface Science, vol.573, pp.193-203, 2020.
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Y. Berro, M. Badawi, F. El-haj-hassan, M. Kassir, and F. Tielens, Water-silanol interactions on the amorphous silica surface: A dispersion-corrected DFT investigation, Journal of Molecular Liquids, vol.320, p.114496, 2020.

. A25-e, F. Hessou, C. Delachaux, H. Vallières, M. Monnier et al., Cationic screening for the selective adsorption by faujasite zeolite of NO x and CO emitted by diesel engines in a confined working environment, st International Conference of the French Group of Zeolites, vol.1, 2018.

E. A26-h.-jabraoui, S. Hessou, M. Chibani, S. Chebbi, L. Lebègue et al., Capture of iodine species by silver zeolites in a nuclear accident: evaluation of inhibiting effects of containment compounds using DFT calculations, st International Conference of the French Group of Zeolites, vol.1, 2018.

. A27-a.-ben, A. Jannet, G. Segalina, F. Prampolini, D. Ingrosso et al., Modelling functionalised metal oxides surfaces for solar driven water splitting, Convention on Solar driven chemistry: towards new catalytic solutions for a sustainable world, Accademia Nazionale Dei Lincei, 2018.

. A28-f, E. P. Delachaux, H. Hessou, C. Monnier, M. Vallières et al., Évaluation de méthodes DFT + vdW basées sur des chaleurs isostériques déterminées expérimentalement pour trois faujasites Y, p.8

, Chronique : Journées forestières franco-belges - Congrès international des préposés des eaux et forêts - Journées internationales d'études agricoles à l'Ecole de culture et d'élevage d'Ath - Colloque forestier dans les Cévennes - Société botanique de France - Les chablis de février 1958 dans les Vosges - Concours de bûcherons - Distinctions, Revue Forestière Française, issue.11, p.727, 1958.

. A29-a, M. Semmeq, A. Badawi, S. Monari, and . Ouaskit, Microhydration, ionization and fragmentation of uracil: A DFT investigation, CECAM School, Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond, CECAM-HQ-EPFL, 2019.