Liste de publications
Tous les articles numérotés ont été soumis à un comité de lecture.
2013
55 - Surface Support effect on H adsorption on a Metal Atom. Zeineb Helali, Alexis Markovits, Christian Minot, Adnene Dhouib and Manef Abderrabba Chem. Phys. Lett. 565 (2013) 45-51
54 - Passive Film Breakdown and Localized Corrosion. Vincent Maurice, Alexis Markovits, Christian Minot, Philippe. Marcus Molecular Modelling and Corrosion, Ed. Cr. Taylor et P. Marcus, Willey, sous presse.
2012
53 - Triethylamine on Si(001)-(2x1) at 300 K : Molecular adsorption and site con?gurations leading to dissociation. Ahmed Naitabdi, Fabrice Bournel, Jean-Jacques Gallet, Alexis Markovits, François Rochet, Yves Borensztein, Mathieu Silly and Sirotti, Fausto J. Phys. Chem. C 116 (2012) 16473–16486 
52 - Core restructuring for magnetic Fe55 icosahedral nanoparticles. Abdesslem Jedidi, Alexis Markovits, Christian Minot and Manef Abderrabba Chem. Phys. Lett. 541 (2012) 101-104
51 - Improved convergence of rutile-TiO2(110) slab properties with thickness by one-side saturation. Zeineb Helali, Alexis Markovits, Christian Minot, Adnene Dhouib and Manef Abderrabba Chem. Phys. Lett. 531 (2012) 90-93
50 - First Row Transition Metal Atoms Adsorption on Rutile TiO2(110) Surface. Zeineb Helali, Alexis Markovits, Christian Minot and Manef Abderrabba Struct. Chem. 23 (2012) 1309–1321 (2012)
2010
49 – Modeling Localized Photoinduced Electrons in Rutile Using Periodic DFT+U Methodology. Abdesslem Jedidi, Alexis Markovits, C. Minot, Sarra Bouzriba, and Manef Abderrabba Langmuir 26 (2010) 16232-16238.
2009
48 - Preface to special issue “Recent Advances in the Theoretical Understanding of Catalysis. Alexis Markovits, Mònica Calatayud, Christian Minot Journal of Molecular Structure: THEOCHEM 903 (2009) 1-3
47 – Increased CO adsorption on supported VIB and IB metals. Sébastien Fernandez, Esmail Alikhani, Alexis Markovits, Mohamed Khalid Skalli and Christian Minot Chem. Phys. Lett. 475 (2009) 215-219
2008
46 - Adsorption of Electropositive Atoms with an Odd Number of Electrons (H, K, Au) on a Perfect TiO2(110) Surface. Alexis Markovits, Monica Calatayud, Sébastien Fernandez and Christian Minot AIP Conference Proceedings, 1102(1), 273– 279 (2008)
45 - Adsorption of the first row of transition metals on the perfect and defective MgO(100) surface. Sébastien Fernandez, Alexis Markovits, Christian Minot Chem. Phys. Lett. 463 (2008) 106-111
44 - Periodic DFT studies on adsorption and reactivity on metal and metal oxide surfaces. M. Calatayud, A. Markovits and C. Minot In V. Basiuk & P. Ugliengo (eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials, 183–210 (American Scienti?c Publishers, 2008).
43 - Comparative creation of surface Schottky defects on SnO2(110) and TiO2(110). Markovits and C. Minot J. Phys.: Conf. Ser. 117 (2008) 012021
42 - Coadsorption of gold with hydrogen or potassium on TiO2(110) surface Sébastien Fernandez, Alexis Markovits and Christian Minot J. Phys. Chem. C 112, 36 (2008) 14010–14014
41 - On the move of strongly chemisorbed species on metals: the example of O diffusion on Pd(111) surface. Alexis Markovits and Christian Minot Chem. Phys. Lett. 458 (2008) 92-95
40 - First Row Transition Metal Atom Adsorption on top F°s Defect of MgO(100) Surface. Sébastien Fernandez, Alexis Markovits and Christian Minot J. Phys. Chem. C 112, 42 (2008) 16491–16496
2007
39 - First row transition metal atom adsorption on defect-free MgO(100) surface. Sébastien Fernandez, Alexis Markovits, Franck Fuster and Christian Minot J. Phys. Chem. C 111; (2007) 6781-6788.
38 - Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: the Fs+(OH)- center on MgO(100) surface. Alexis Markovits, Christian Minot, Marion Ménétrey, Carmen Sousa and Francesc Illas Solid State Ionics 178 (2007) 173-178
37 - Adsorption of Chlorine and Oxygen atoms on clean and defective rutile-TiO2 (110) and MgO (100) surfaces. M. Ménétrey, A. Markovits and C. Minot J. Mol. Struct. Theochem 808, (2007) 71-79
2006
36 - Spin localization for NO adsorption on surface O atoms of metal oxides. Markovits, B. Mguig, M. Calatayud and C. Minot Catal. Today 113/3-4 (2006) 201-207
35 - Theoretical study of dehydrogenation and isomerization reactions of propylene on Pt(111). Valcarcel, J.M. Ricart, A. Clotet, F. Illas, A. Markovits and C. Minot, J. Catal., 241 (2006) 115-122
34 - Contrôle de l’adsorption sur les Surfaces d’oxydes métalliques réductibles et irréductibles par le décompte électronique. Basma Mguig, Marion Ménétrey, Asmae Bouzoubaa, M. Calatayud, Alexis Markovits et Christian Minot Phys. Chem. News. 27 (2006) 95-105
33 - Approche théorique de la réduction catalytique et sélective des oxydes d'azote NOx par l’ammoniac. B. Mguig, M. Calatayud et C. Minot Phys. Chem. News. 27 (2006) 87-94
2005
32 - Comparison of the reduction of metal oxide surfaces: TiO2-anatase, TiO2-rutile and SnO2-rutile. Asmae Bouzoubaa, Alexis Markovits, Mònica Calatayud and Christian Minot Surf. Sci. 583/1 (2005) 107-117
2004
31 - FS+ and FS+(OH-) defect centers at the MgO(100) surface: cluster and periodic calculations Marion Ménétrey, Alexis Markovits, Christian Minot, Annalisa Del Vitto, Gianfranco Pacchioni Surf. Sci. 549/3 (2004) 294-304
30 - Electron-count Control on Adsorption upon reducible and irreducible Metal-Oxide Surfaces. M. Calatayud, A. Markovits and C. Minot Catal. Today Vol 89/3 (2004) 269-278
29 - Restoring the band gap of metal oxide surfaces by redox adsorption M. Calatayud, A. Markovits and C. Minot J. Mol. Struct. Theo. Chem. Vol 709 1-3 (2004) 87-96
28 - DFT study of Cl/MgO(100), influence of the stoichiometry. M. Ménétrey, A. Markovits and C. Minot Surf. Sci. Vol. 566-568 (2004) 693-697
27 - Modeling of FS2+ center at the magnesium oxide (100) hydrated surface. M. Ménétrey, A.Markovits, C. Minot Chem. Phys. Lett. 391/1-3 (2004) 120-123
26 - Formation of Schottky defects at the surface of MgO, TiO2 and SnO2: a comparative DFT study M. Ménétrey, A. Markovits C. Minot and G. Pacchioni J. Phys. Chem. B Vol. 108 (2004) 12858-12864
2003
25 - Adsorption energy and spin state of the first row transition metals adsorbed on MgO(100). Alexis Markovits, J.C. Paniagua, Nuria Lopez, Christian Minot and Francesc Illas Phys. Rev. B 67 (2003) 115417 Proceedings de J.E.C.Q.6 (Constantine)
24 - Reactivity of a reduced metal oxide surface: hydrogen, water and carbon monoxide adsorption on oxygen defective rutile TiO2(110). M. Menetrey, A. Markovits and C. Minot Surf. Sci. 524/1-3 (2003) 49 - 62
23 - Adsorption on perfect and reduced surfaces of metal oxides. M. Calatayud, A. Markovits, M. Menetrey, B. Mguig and C. Minot Cat. Today 85 (2003) 125-143
22 - Theoretical Study of the Acetonitrile Flip-Flop with the electric field orientation; adsorption on a Pt(111) Electrode Surface. Markovits and C. Minot Cat. Lett. 91(3) (2003) 225-234.
2002
21 - Structure and bonding of Propyne on Cu(111) from density functional periodic and cluster models. Valcarel, J. M. Ricart, A. Clotet, A. Markovits, C. Minot and F. Illas J. Chem. Phys (2002) 116, 1165-1170.
20 - Periodic ab initio study of the hydrogenated rutile TiO2(110) surface. J. Leconte, A. Markovits, M. K. Skalli, C. Minot and A. Belmajdoub Surf. Sci. 497 (2002) 194-204
19 - A theoretical investigation of the Ziegler-Natta catalysis in heterogeneous condition. Markovits and C. Minot Int. J. of Quant. Chem. 89 (2002) 389-396
18 - Theoretical study of the structure of propene adsorbed on Pt(111). Ana Valcárcel, Josep M. Ricart, Anna Clotet, Alexis Markovits, Christian Minot and Francesc Illas Surf. Sci. 519 (2002) 250-258
2001
17 - A Theoretical investigation of the role of AlR3 as cocatalyst. M. K. Skalli, A. Markovits, C. Minot and A. Belmajdoub Catal. Lett. 76 (2001) 7-10
16 - The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100), Markovits, M. K. Skalli, C. Minot, G. Pacchioni, N. Lopez, F. Illas Journal of Chemical Physics 115, 17 (2001),, 8172-8177.
15 - Interpretation of vibrational spectra in electrochemical environments from first principle calculations: computational strategies M. Garcia Hernández, A. Markovits, A. Clotet, J. M. Ricart, F. Illas Prog. Theor. Chem. & Phys. B7 2001, 211-226.
2000
14 - Reactivity at silicon surfaces, Si(100) 2x2 and Si(111) 7x7. Alexis Markovits, Philippe Sonnet, Louise Stauffer and Christian Minot Prog. Theor. Chem. Phys. QSCP vol 2, Kluwer, Dordrecht (2000) p149
1999
13 - Hartree-Fock Study of the Si(100) reconstruction. Alexis Markovits, Laurent Favaro and Christian Minot J. Mol. Struct.,Theochem. 458 (1999) 171-18
12 - Hartree-Fock periodic study of the chemisorption of small molecules on TiO2 and MgO surfaces. J. Ahdjoudj, A. Markovits and C. Minot Catalysis Today 50 (1999) 541-551
11 - Theoretical study of bonding of carbon trioxide and carbonate on Pt(111): relevance to the interpretation of “in situ” vibrational spectroscopy Markovits, M. Garcia Hernández, J. M. Ricart et F. Illas Journal of Physical chemistry B 103 (1999) 509-518.
1998
10 - A theoretical model of the Si/SiO2 interface Markovits and C. Minot in Fundamental Aspects of ultrathin dielectrics on Si-based Devices, 131-145 (1998) E. Garfunkel et al. (eds) Kluwer Acad.
9 - Introduction to theoretical approaches to chemisorption. C. Minot and A. Markovits J. Mol. Struct.,Theochem. 424 (1998) 119-134
1997
8 - Ab initio Periodic Pseudopotential Hartree-Fock calculations of O2 dissociation on perfect Si(100) surface. Alexis Markovits and Christian Minot J. Mol. Cat. A 119 (1997) 185
7 - The oxidation of the perfect Si(100) surface. ab initio periodic pseudopotential Hartree-Fock calculations Alexis Markovits and Christian Minot in ""Future Directions in thin film Science and Technology"" (proceedings of the 9th ISCMP, Varna 9-13 sept 96), World Scientific Press, Singapoure Ed. J. Marshall, N. Kirov, A. Vavrek and J.M. Maud (1997) p.272-280"
6 - Hartree-Fock periodic study of the chemisorption of small molecules on TiO2 and MgO surfaces J. Ahdjoudj, A. Markovits, Ch. Minot in “ Advances and Applications of Computational Chemical Modelling to heterogeneous catalysis ”, Abstracts of Papers of the American Chemical Society, Vol. 213, Iss. Avr., p. 76, 1997.
5 - Theoretical study of the TiO2 and MgO surface acidity and the adsorption of acids and bases. Markovits, J. Ahdjoudj, and C. Minot Quantum Systems in Chemistry and Physics, Trends in Methods and Application Ed. by R. McWeeny, J. Maruani, Y. G. Smeyers and S. Wilson. Topics in molecular organization and engineering (1997) 245-261
4 - Theoretical study of the adsorption of acids and bases on TiO2 and MgO surfaces. Markovits, J. Ahdjoudj, and C. Minot, Il Nuovo Cimento, 19D (1997) 1719-1726
3 - Theoretical study of the TiO2 and MgO surface acidity and the adsorption of acids and bases. Markovits, J. Ahdjoudj, and C. Minot Molecular Engineering, 7 (1997) 245-261
1996
2 - A theoretical analysis of NH3 adsorption on TiO2. Alexis Markovits, Jamila Ahdjoudj and Christian Minot Surf. Sci. 365 (1996) 649
1 - A theoretical study of CO2 adsorption on TiO2. Alexis Markovits, Adil Fahmi and Christian Minot J. Mol. Struct.,Theochem. 371 (1996) 219-235