Domaine de recherche:

• Diffraction des Rayons X, Photocristallographie, Modélisation de la densité électronique, Topologie de la densité électronique.
• Application à l’étude des relations entre propriétés structurales et propriétés physiques des Matériaux Organiques, Matériaux Magnétiques Moléculaires et Matériaux Poreux.

Enseignement

• 1er cycle: Optique, Mécanique, Électrostatique.
• 2ème cycle: Cristallographie.

Publications:

I. Kibalin, A. B. Voufack, M. Souhassou, B. Gillon, J.-M. Gillet, N. Claiser, A. Gukasov, F. Porcher and C. Lecomte
Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite
Acta Crystallographica, Section A: Foundations of Crystallography A77 (2021) DOI link

Voufack A., Kibalin I., Yan Z., Claiser N., Gueddida S., Gillon B., Porcher F., Gukasov A., Sugimoto K., Lecomte C., Dahaoui S., Gillet J.-M., Souhassou M.
Spin resolved electron density study of YTiO₃in its ferromagnetic phase: signature of orbital ordering
IUCrJ 6 (2019) 884-894 DOI link

Gueddida S., Yan Z., Kibalin I., Voufack A., Claiser N., Souhassou M., Lecomte C., Gillon B., Gillet J.-M.
Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO₃using magnetic structure factors and magnetic Compton profiles data
The Journal of Chemical Physics 148 (2018) 164106 DOI link

Shukla R., Claiser N., Souhassou M., Lecomte C., Balkrishna S., Kumar S., Chopra D.
Exploring the simultaneous ?-hole/?-hole bonding characteristics of a Br...? interaction in an ebselen derivativeviaexperimental and theoretical electron-density analysis
IUCrJ 5 (2018) 647-653 DOI link

Kibalin,I. A.,Yan, Z., Voufack, A. B., Gueddida, S.,Gillon,B. ,Gukasov, A. ,Porcher, F., Bataille, A. M., Morini, F., Claiser, N., Souhassou, M., Lecomte, C., Gillet, J.-M., Ito, M., Suzuki, K., Saku
Spin density in YTiO3: I. Joint refinement of polarized neutron diffraction and magnetic x-ray diffraction data leading to insights into orbital ordering
Physical Review B: Condensed Matter 96 (2017) 054427-1-054426-7 DOI link

Z. Yan, I. A. Kibalin, N. Claiser, S. Gueddida, B. Gillon, A. Gukasov, A. B. Voufack, F. Morini, Y. Sakurai, M. Brancewicz, M. Itou, M. Itoh, N. Tsuji, M. Ito, M. Souhassou, C. Lecomte, P. Cortona, an
Spin density in YTiO3: II. Momentum-space representation of electron spin density supported by position-space results
Physical Review B: Condensed Matter 96 (2017) 054426-1-054427-8 DOI link

Voufack A. B., Claiser N., Lecomte C., Pillet S., Pontillon Y., Gillon B., Yan Z., Gillet J.-M., Marazzi M., Genoni A. and Souhassou M.
When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical
Acta Crystallographica, Section B: Structural Science 73 (2017) 544-549 DOI link

Porcher F., Souhassou M., Lecomte C.
Experimental determination of electrostatic properties of Na-X zeolite from High Resolution X-Ray diffraction.
Physical Chemistry Chemical Physics (2014) DOI link

Deutsch M., Gillon B., Claiser N., Gillet J.-M., Lecomte C., Souhassou M.
First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments
IUCrJ 1 (2014) DOI link

Lefrada L., Bouchemma A., Bouacida S., Claiser N., Souhassou M.
Crystal structure of 3,5-bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
Acta Crystallographica Section E Structure Reports Online 70 (2014) o1061-o1062 DOI link

Deutsch M., Claiser N., Souhassou M., Gillon B.
Joint Refinement of Charge and Spin Densities
Physics Procedia 42 (2013) 10-17 DOI link

Deutsch M., Claiser N., Pillet S., Chumakov Y., Becker P., Gillet J.-M., Gillon B., Lecomte C., Souhassou M.
Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data
68 (2012) 675-686 DOI link

Jeffroy M., Borissenko E., Boutin A., Di Lella A., Porcher F., Souhassou M., Lecomte C., Fuchs A.
Evidence of a framework induced cation redistribution upon water adsorption in cobalt exchanged X faujasite zeolite: A joint experimental and simulation study
Microporous and Mesoporous Materials 138 (2011) 45-50 DOI link

Deutsch M., Claiser N., Gillet J.-M., Lecomte C., Sakiyama H., Tone K., Souhassou M.
d -Orbital orientation in a dimer cobalt complex: link to magnetic properties?
Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 67 (2011) 324-332 DOI link

Cambon, O., Haines, J., Cambon, M., Keen, D., Tucker, M., Chapon, L., Hansen, N., Souhassou, M., Porcher, F.
Effect of Ga Content on the Instantaneous Structure of Al_(1-x)Ga_xPO₄ Solid Solutions at High Temperature
Chemistry of Materials 21 (2009) 237-246 DOI link

PILLET S., LEGRAND V., WEBER H.-P., SOUHASSOU M., LETARD J.-F., GUIONNEAU P. and LECOMTE C.
Out-of-equilibrium charge density distribution of spin crossover complexes from steady-state photocrystallographic measurements: experimental methodology and results
Zeitschrift fuer Kristallographie 223 (2008) 235-249 Electronic reprint

Porcher, F., Borissenko, E., Souhassou, M., Takata, M., Kato, K., Rodriguez-Carvajal, J., Lecomte, C.
Synchrotron powder diffraction characterization of the zeolite-based ( p - N , N -dimethylnitroaniline–mordenite) guest–host pha
Acta Crystallographica Section B Structural Science 64 (2008) 713-724 DOI link

Borissenko, E., Porcher, F., Bouché, A., Lecomte, C., Souhassou, M.
Single crystal structure of fully dehydrated partially Co2+-exchanged zeolite X: Comparison with partially dehydrated partially Co2+-exchanged zeolites X
Microporous and Mesoporous Materials 114 (2008) 155-165 DOI link

Borissenko, E. Porcher, F. Hsu, I-Jui Wang, Yu Kato, K. Takata, M. Souhassou, M. Lecomte, C. Gedeon, A Massiani, P Babonneau, F
Using XRD for the modelling of interactions in (guest-host) systems: Success and pitfalls
Studies in Surface Science and Catalysis 174 (2008) 721-724

LEGRAND V., PILLET S., CARBONERA C., SOUHASSOU M., LETARD J.-F., GUIONNEAU P. and LECOMTE C.
Photo-magnetic and crystallographic studies of the spin crossover complex Fe(btr)₂(NCS)₂.H₂O in the ground and metastable states
European Journal of Inorganic Chemistry (2007) 5693-5706 Electronic reprint

LEGRAND V., PILLET S., WEBER H.-P., SOUHASSOU M., LETARD J.-F., GUIONNEAU P. and LECOMTE C.
On the precision and accuracy of structural analysis of light-induced metastable states
Journal of Applied Crystallography 40 (2007) 1076-1088 Electronic reprint

García, P., Dahaoui, S., Katan, C., Souhassou, M., Lecomte, C.
On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
Faraday Discuss. 135 (2007) 217-235 DOI link

PILLET S., SOUHASSOU M., LECOMTE C., RABU P., DRILLON M. and MASSOBRIO C.
Electron density analysis of the layered antiferromagnetic compound Cu₂(OH)₃NO₃: relationship with the magnetic interaction mechanism
Physical Review B: Condensed Matter 73 (2006) 115-116 Electronic reprint

LEGRAND V., PILLET S., SOUHASSOU M. and LECOMTE C.
Extension of the experimental electron density analysis to metastable states: a case example of the spin crossover complex Fe(btr)₂(NCS)₂.H₂O
Accounts of Chemical Research 128 (2006) 13921-13931 Electronic reprint

PILLET S., LEGRAND V., SOUHASSOU M. and LECOMTE C.
Kinetics of light induced phase transformation in molecular solids: Fe(btr)₂(NCS)₂.H₂O
Physical Review B: Condensed Matter 74 (2006) 140101-140101 Electronic reprint

García, P., Dahaoui, S., Katan, C., Souhassou, M., Lecomte, C.
On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA
Faraday Discussions 135 (2006) 217 DOI link

CLAISER, N., SOUHASSOU, M., LECOMTE, C., GILLON, B., CARBONERA, C., CANESCHI, A., DEI, A., GATTESCHI, D., BENCINI, A., PONTILLON, Y., LELIEVRE BERNA, E.
Combined Charge and Spin Density Experimental Study of the Yttrium(III) Semiquinonato Complex Y(HBP_z3)₂(DTBSQ) and DFT Calculations
Journal of Physical Chemistry B109 (2005) 2723-2732

ORTIN Y., LUGAN N., PILLET S., SOUHASSOU M., LECOMTE C., COSTUAS K., SAILLARD, J Y.
Where an experimental electron density analysis is seen to help in a better understanding of a specific dynamic process in solution
Inorganic Chemistry 44 (2005) 9607-9609 Electronic reprint

LEGRAND V., CARBONERA C., PILLET S., SOUHASSOU M., LETARD J.-F., GUIONNEAU P. and LECOMTE C.
Photo-crystallography : from the structure towards the electron density of metastable states
Accounts of Chemical Research 21 (2005) 73-80 Electronic reprint

François, M., Saleh, M., Rabu, P., Souhassou, M., Malaman, B., Steinmetz, J.
Structural transition at 225 K of the trinuclear Fe(III) heptanoate [Fe3O(O2CC6H13)6(H2O)3]NO3
Solid State Sciences 7 (2005) 1236-1246 DOI link

PILLET S., SOUHASSOU M., LECOMTE C.
Electron density distribution of molecular magnetic materials
Acta Crystallographica, Section A: Foundations of Crystallography A60 (2004) 455-464 Electronic reprint

CLAISER, N., SOUHASSOU, M., LECOMTE, C.
Problems in experimental charge density modelling of rare earth atom complexes: the case of gadolinium
Journal of Physics and Chemistry of Solids 65 (2004) 1927-1933

ZIESSEL, R., STROH, C., HEISE, H., KOHLER, F. H., TUREK, P., CLAISER, N., SOUHASSOU, M., LECOMTE, C.
Strong Exchange Interactions between Two Radicals Attached to Nonaromatic Spacers educed from Magnetic, EPR, NMR, and Electron Density Measurements
Journal of the American Chemical Society 126 (2004) 12604-12613

AUBERT E., PORCHER F., SOUHASSOU M., LECOMTE C.
Electrostatic potential and interaction energies of molecular entities occluded in the AlPO4-15 molecular sieve: determination from X-ray charge density analysis
Journal of Physics and Chemistry of Solids 65 (2004) 1943-1949

PILLET S., SOUHASSOU M., LECOMTE C., MATHONIERE C.
Electron density distribution of an oxamato bridged Mn(II)-Cu(II) bimetallic chain, correlation to magnetic properties
Journal of the American Chemical Society 126 (2004) 1219-1228 Electronic reprint

Rabiller, P., Souhassou, M., Katan, C., Gatti, C., Lecomte, C.
Accuracy of topological analysis of gridded electron densities
Journal of Physics and Chemistry of Solids 65 (2004) 1951-1955 DOI link

Zniber, R Moussaif, A Achour, R EL Ghoul, M Hakam, A Souhassou, M
A new method of synthesis of triazolobenzimidazole
Revue Roumaine de Chimie 49 (2004) 157-161

LECOMTE C., SOUHASSOU M. & PILLET S.
Topology of experimental charge density: a tool for understanding atomic interactions
Journal of Molecular Structure 647 (2003) 53-64 Electronic reprint

OISON V., KATAN C., RABILLER P., SOUHASSOU M. & KOENIG C.
Neutral-ionic phase transition: a thorough ab-initio study of TTF-CA
Physical Review B: Condensed Matter (2003) 0-0

KATAN C., RABILLER P., LECOMTE C., GUEZO M., OISON V. & SOUHASSOU M.
Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities
Journal of Applied Crystallography 36 (2003) 65-73

AUBERT E., PORCHER F., SOUHASSOU M. & LECOMTE C.
Characterisation of intra framework and guest / host interactions in the AlPO4-15 molecular sieve: experimental versus procrystal charge density analysis
Acta Crystallographica, Section B: Structural Science B59 (2003) 687-700 Electronic reprint

RUEFF J-M., PILLET S., BONAVENTURE G., SOUHASSOU M. and RABU P.
Synthesis, structure and magnetic properties of the cobalt(II) 1,'-biphenyl-2,2'-dicarboxylate hydroxide chain compound [Co₃{O₂CC₁₂H₈CO₂}_2.5(OH)(H₂O)₂]
European Journal of Inorganic Chemistry (2003) 4173-4178 Electronic reprint

Katan, C., Rabiller, P., Lecomte, C., Guezo, M., Oison, V., Souhassou, M.
Numerical computation of critical properties and atomic basins from three-dimensional grid electron densities
Journal of Applied Crystallography 36 (2003) 65-73 DOI link

Oison, V., Katan, C., Rabiller, P., Souhassou, M., Koenig, C.
Neutral-ionic phase transition: A thorough ab initio study of TTF-CA
Physical Review B 67 (2003) DOI link

KUBICKI M., BOROWIAC T., DUTKIEWICZ G., SOUHASSOU M., JELSCH C. & LECOMTE C.
Experimental electron density of 1-phenyl-4-nitroimidazole and topological analysis of C-H...O and C-H...N hydrogen bonds
Journal of Physical Chemistry 106 (2002) 3706-3714

AUBERT E., PORCHER F., SOUHASSOU M., PETRICEK V. & LECOMTE C.
Location of fluoride counter ion in as-synthesised silicalite-1 by single crystal Xray diffraction
Journal of Physical Chemistry B106 (2002) 1110-1117

RUEFF J. M., PILLET S., CLAISER N., BONAVENTURE G., SOUHASSOU M. & RABU P.
Synthesis, crystal structure and magnetic properties of the helical chain compounds M₂(O₂CC₁₂H₈CO₂)₂(H₂O)₈, M = Cobalt(II), Nickel(II)
European Journal of Inorganic Chemistry 4 (2002) 895-900 Electronic reprint

Claiser, N., Souhassou, M., Lecomte, C., Pontillon, Y., Romero, F., Ziessel, R.
Understanding Magnetic Interaction Pathways: An Experimental Determination of Electron Density in an Alkyne-Substituted Nitronyl Nitroxide Radical
The Journal of Physical Chemistry B 106 (2002) 12896-12907 DOI link

PILLET S., SOUHASSOU M., PONTILLON Y., CANESCHI A., GATTESCHI D. & LECOMTE C.
Investigation of magnetic interaction pathways by experimental electron density: application to an organic free radical, p-(methylthio)phenyl nitronyl nitroxide
New Journal of Chemistry 1 (2001) 131-143 Electronic reprint

PILLET S., SOUHASSOU M., LECOMTE C., SCHWARZ K., BLAHA P., RERAT M., LICHANOT A. & ROVERSI P.
Recovering experimental and theoretical electron densities in corundum using the multipolar model : IUCr multipole project
Acta Crystallographica, Section A: Foundations of Crystallography A57 (2001) 290-303 Electronic reprint

PORCHER F., DUSAUSOY Y., SOUHASSOU M. & LECOMTE C.
Epitaxial growth of zeolite X on zeolite A and twinning in zeolite A : Structural and topological analysis
Mineralogical Magazine 64(1) (2000) 1-8

PICHON PESME V., LACHEKAR H., SOUHASSOU M. & LECOMTE C.
Electron density and elctrostatic properties of two peptide molecules : Tyrosylglycyl-glycine monohydrate and Glycyl-aspartic acid dihydrate
Acta Crystallographica, Section B: Structural Science B56 (2000) 728-737

PORCHER F., SOUHASSOU M., GRAAFSMA H., PUIG MOLINA A., DUSAUSOY Y. & LECOMTE C.
Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data
Acta Crystallographica, Section B: Structural Science B56 (2000) 766-772 Electronic reprint

PILLET S., SOUHASSOU M., LECOMTE C., PONTILLON Y., CANESCHI A., GATTESCHI D., RESSOUCHE E. & SCHWEIZER J.
Some reasons for a 3D ferromagnetic ordering in the free radical Nit(SMe)Ph
(2000) Electronic reprint

Porcher, F., Souhassou, M., Graafsma, H., Puig-Molina, A., Dusausoy, Y., Lecomte, C.
Refinement of framework disorder in dehydrated CaA zeolite from single-crystal synchrotron data
Acta Crystallographica Section B Structural Science 56 (2000) 766-772 DOI link

Porcher, F., Dusausoy, Y., Souhassou, M., Lecomte, C.
Epitaxial growth of zeolite X on zeolite A and twinning in zeolite A: structural and topological analysis
Mineralogical Magazine 64 (2000) 1-1 DOI link

Pérès, N., Boukhris, A., Souhassou, M., Gavoille, G., Lecomte, C.
Electron density in ammonium dihydrogen phosphate: non-uniqueness of the multipolar model in simple inorganic structures
Acta Crystallographica Section A Foundations of Crystallography 55 (1999) 1038-1048 DOI link

Espinosa, E., Souhassou, M., Lachekar, H., Lecomte, C.
Topological analysis of the electron density in hydrogen bonds
Acta Crystallographica Section B Structural Science 55 (1999) 563-572 DOI link

Souhassou, M., Blessing, R.
Topological analysis of experimental electron densities
Journal of Applied Crystallography 32 (1999) 210-217 DOI link

Porcher, F Souhassou, M Dusausoy, Y Lecomte, C
The crystal structure of a low-silica dehydrated NaX zeolite
European Journal of Mineralogy 11 (1999) 333-343

Porcher, F Souhassou, M Dusausoy, Y Lecomte, C
Crystal structure of dehydrated fully exchanged LiA zeolite.
Comptes Rendus de l'Academie des Sciences, Serie II: Mecanique, Physique, Chimie, Sciences de la Terre et de l'Univers 1 (1998) 701-708

Graafsma, H., Souhassou, M., Puig-Molina, A., Harkema, S., Lecomte, C., Kvick, Å.
Towards extinction-free experimental diffraction data on Al ₂ O ₃
Acta Crystallographica Section B Structural Science 54 (1998) 193-195 DOI link

Boukhris, A., Souhassou, M., Lecomte, C., Wyncke, B., Thalal, A.
Evolution of the structural and mean square displacement parameters in solid solutions versus concentration and temperature
Journal of Physics: Condensed Matter 10 (1998) 1621-1641 DOI link

Pérès, N., Souhassou, M., Wyncke, B., Gavoille, G., Cousson, A., Paulus, W.
Neutron diffraction study of the paraelectric phase of ammonium dihydrogen phosphate (ADP): hydrogen bonding of
Journal of Physics: Condensed Matter 9 (1997) 6555-6562 DOI link

Souhassou, M., Schaber, P., Blessing, R.
Structure of tris(cyclohexylammonium) phosphoenolpyruvate monohydrate and crystal chemistry of phosphoenolpyruvates
Acta Crystallographica Section B Structural Science 52 (1996) 865-875 DOI link

Moss, G., Souhassou, M., Blessing, R., Espinosa, E., Lecomte, C.
Computational studies of crystalline H ₃ PO ₄
Acta Crystallographica Section B Structural Science 51 (1995) 650-660 DOI link

Souhassou, M., Espinosa, E., Lecomte, C., Blessing, R.
Experimental electron density in crystalline H ₃ PO ₄
Acta Crystallographica Section B Structural Science 51 (1995) 661-668 DOI link

Iversen, B., Larsen, F., Souhassou, M., Takata, M.
Experimental evidence for the existence of non-nuclear maxima in the electron-density distribution of metallic beryllium. A comparative study of the maximum entropy method and the multipole refinement method
Acta Crystallographica Section B Structural Science 51 (1995) 580-591 DOI link

Souhassou, M., Lecomte, C., Blessing, R.
Crystal chemistry of Mg2P2O7.nH2O, n = 0, 2 and 6: magnesium-oxygen coordination and pyrophosphate ligation and conformation
Acta Crystallographica Section B Structural Science 48 (1992) 370-376 DOI link

Souhassou, M., Lecomte, C., Ghermani, N., Rohmer, M., Wiest, R., Benard, M., Blessing, R.
Electron distributions in peptides and related molecules. 2. An experimental and theoretical study of (Z)-N-acetyl-.alpha.,.beta.-dehydrophenylalanine methylamide
Journal of the American Chemical Society 114 (1992) 2371-2382 DOI link

LECOMTE, C GHERMANI, N PICHONPESME, V SOUHASSOU, M
EXPERIMENTAL ELECTRON-DENSITY AND ELECTROSTATIC PROPERTIES OF PEPTIDES BY HIGH-RESOLUTION X-RAY-DIFFRACTION
THEOCHEM 87 (1992) 241-260

Souhassou, M., Lecomte, C., Blessing, R., Aubry, A., Rohmer, M., Wiest, R., Bénard, M., Marraud, M.
Electron distributions in peptides and related molecules. 1. An experimental and theoretical study of N -acetyl- L -tryptophan methylamide
Acta Crystallographica Section B Structural Science 47 (1991) 253-266 DOI link

Guilard, R., Zrineh, A., Tabard, A., Endo, A., Han, B., Lecomte, C., Souhassou, M., Habbou, A., Ferhat, M., Kadish, K.
Synthesis and spectroscopic and electrochemical characterization of ionic and .sigma.-bonded aluminum(III) porphyrins. Crystal structure of methyl(2,3,7,8,12,13,17,18-octaethylporphinato)aluminum(III), (OEP)Al(CH3)
Inorganic Chemistry 29 (1990) 4476-4482 DOI link

Souhassou, M., Aubry, A., Lecomte, C., Marraud, M.
Structure of N^α-acetyl-N-methyl-L-tryptophanamide
Acta Crystallographica Section C Crystal Structure Communications 46 (1990) 1303-1305 DOI link

Souhassou, M., Abury, A., Boussard, G., Marraud, M.
CPhenyl—H…O- und CPhenyl—H…N-Wechselwirkungen; Kristallstruktur von (Z)-4-Benzyliden-2-methyl-5(4H)-oxazolon, einer Zwischenstufe der Dehydropeptidsynthese
Angewandte Chemie 98 (1986) 449-451 DOI link

Souhassou, M., Aubry, A., Boussard, G., Marraud, M.
Cphenyl—H ? O and Cphenyl—H ? N Interactions: Crystal Structure of(Z)-4-Benzylidene-2-methyl-5(4H)-oxazolone, an Intermediate for Dehydropeptide Synthesis
Angewandte Chemie International Edition in English 25 (1986) 447-448 DOI link