Claude LECOMTE

Claude LECOMTE


Professeur émérite de cristallographie




telephone+33 (0)3 83 68 48 65


fax+33 (0)3 83 68 43 00


courrielclaude.lecomte@univ-lorraine.fr



carriere_icn Carrière:


  • National
    • Chargé de mission at the MSTP2 , Ministère de la recherche, Paris
    • Head of the laboratory CRM2, UPRESA CNRS 7036 (45 people)
    • President of the Association Française de Cristallographie (1997-2002)
    • Member of the Comité National de la Recherche (1996-2000) , (2003- 2004)
    • President of the review committee Diffusion-Diffraction of the LURE synchrotron facility
  • International
    • President of the European Crystallographic Association (2000-2003)
    • Co-editor Acta Crystallographica, sections A et B
    • Responsible of the project « multipolar » of the International Union of Crystallography
    • Chairman of many international meeting sessions
    • Chairman (scientifical and local) of the European Crystallographic Meeting ECM19 at Nancy in August 2000 (800 – 1000 persons)
    • Chairman of the Gordon Conference on Electron Distribution and Chemical Bonding, juin 2001 (co-chairman in 1998)
    • Member of the ESRF review committee (1999-2001)
    • Member of the program committee of ECM20 , ECM21 , IUCr conference (2005)


recherche_icn Domaine de recherche:


  • Crystal structures
    • Crystallography of porphyrins and related compounds (papers 1, 2)
    • Crystallography of tetraazamacrocycles complexes (paper 9)
  • Charge density studies
    • Methodology in charge density studies: modelisation of the charge density of the electrostatic potential and field; calculation of multipole moments (papers 5, 14)
    • Application of charge density research to material science:
      • molecular magnetic materials ( papers P01-14, P02-5)
      • zheolites (papers 8, 15)
      • NLO materials (paper 12)
      • molecular 1D conductors (paper 13)
    • Test on HF theoretical calculations (papers 3, 7)
      • Hydrogen bond interpretation (papers 7, 10)
    • Biological materials: from peptides to subatomic resolution in protein crystallography (papers 3, 4, 6, 11)
      • Photocrystallography, excited states
  • Synchrotron radiation (paper 16)


enseignement_icn Enseignement


  • Université Henri Poincaré Nancy 1
    • Basic Physics undergraduate level
    • Crystallogaphy ,group theory graduate and under graduate level ( see crystallographic course)
    • X Ray diffraction graduate and undergraduate level ( see diffraction notes)
    • Diffuse scattering , incommensurate structures graduate level
    • Neutron and electron diffraction undergraduate level
    • Charge density modelling and electrostatic properties
  • Ecole de cristallographie
    • Basic crystallography, diffraction and charge density modelling

publication_icn Publications:


Tsobnang P. K. , Ngolui J. L., Wenger E., Durand P., Dahaoui S., and Lecomte C.
Reversible Breathing Process and Associated Thermochromism of a Stacked-Layer Porous Supramolecular Material
Crystal Growth & Design 17(9) (sous presse) 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

Ahmed M., Nassour A., Noureen S., Lecomte C., Jelsch C.
Experimental and Theoretical charge density analysis of 1, 4-bis (5-hexyl-2-thienyl) butane-1,4 dione: Applications of a virtual atom model.
Acta Crystallographica, Section B: Structural Science 72 (2016) 75-86 DOI link

Allé P., Wenger E., Dahaoui S., Schaniel D., Lecomte C.
Comparison of CCD, CMOS and Hybrid Pixel x-ray detectors: detection principle and data quality
Physica Scripta 91 (2016) 063001 DOI link

Molčanov K., Stare J., Kojić-Prodić B., Lecomte C., Dahaoui S., Jelsch C., Wenger E., Šantić A., Zarychta B.
A polar/π model of interactions explains face-to-face stacked quinoid rings: a case study in the crystal of potassium hydrogen chloranilate dihydrate
CrystEngComm (2015) DOI link

Lecomte C., Espinosa E., Matta C.
On atom–atom `short contact' bonding interactions in crystals
IUCrJ 2 (2015) 161-163 DOI link

Macchi P., Gillet J.-M., Taulelle F., Campo J., Claiser N., Lecomte C.
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
IUCrJ 2 (2015) 441-451 DOI link

Poulain A., Kubicki M., Lecomte C.
Isomorphism and solid solution as shown by an accurate high-resolution diffraction experiment
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 70(Pt 6) (2014) 973-982 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

Nassour A., Kubicki M., Wright J., Borowiak T., Dutkiewicz G., Lecomte C., Jelsch C.
Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70 (2014) 197-211 PDF Electronic reprint DOI link

Poulain A., Wenger E., Durand P., Jarzembska K., Kamiński R., Fertey P., Kubicki M., Lecomte C.
Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole
IUCrJ 1 (2014) 110-118 DOI link

Wenger E., Dahaoui S., Alle P., Parois P., Palin C., Lecomte C., Schaniel D.
XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70 (2014) 783-791 DOI link

Kenfack Tsobnang P., Wenger E., Biache C., Lambi Ngolui J., Ponou S., Dahaoui S., Lecomte C.
Two-dimensionally stacked heterometallic layers hosting a discrete chair dodecameric ring of water clusters: synthesis and structural study
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 70 (2014) 900-902 DOI link

Kenfack Tsobnang P., Wenger E., Ponou S., Dahaoui S., Lambi Ngolui J., Lecomte C.
A new heteroleptic oxalate-based compound: poly[[2-(aminomethyl)pyridine]di-µ 6 -oxalato-chromium(III)potassium(I)]
Acta Crystallographica Section C Structural Chemistry 70 (2014) 12-15 DOI link

Jarzembska K., Kamiński R., Wenger E., Lecomte C., Dominiak P.
Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
Journal of Physical Chemistry C 117(15) (2013) 7764-7775 DOI link

Fertey P., Alle P., Wenger E., Dinkespiler B., Cambon O., Haines J., Hustache S., Medjoubi K., Picca F., Dawiec A., Breugnon P., Delpierre P., Mazzoli C., Lecomte C.
Diffraction studies under in-situ electric field using a large area hybrid pixel XPAD detector
Journal of Applied Crystallography 46 (2013) 1151-1161 DOI link

Ahmed M., Jelsch C., Guillot B., Lecomte C., Domagała S.
Relationship between Stereochemistry and Charge Density in Hydrogen Bonds with Oxygen Acceptors
Crystal Growth & Design 13 (2013) 315-325 PDF Electronic reprint DOI link

Ahmed M., Yar M., Nassour A., Guillot B., Lecomte C., Jelsch C.
Experimental and Theoretical Charge Density Analysis of a Bromoethyl Sulfonium Salt
The Journal of Physical Chemistry A 117 (2013) 14267-14275 PDF Electronic reprint DOI link

Elias M., Liebschner D., Koepke J., Lecomte C., Guillot B., Jelsch C., Chabriere E.
Hydrogen atoms in protein structures: high-resolution X-ray diffraction structure of the DFPase
BMC Research Notes 6 (2013) 308 PDF Electronic reprint DOI link

Benmerad B., Aliouane K., Rahahlia N., Guehria-Laïdoudi A., Dahaoui S., Lecomte C.
Studies of two lanthanide coordination polymers built up from dinuclear units
Journal of Rare Earths 31 (2013) 85-93 DOI link

Nuss H., Claiser N., Pillet S., Lugan N., Despagnet-Ayoub E., Etienne M., Lecomte C.
A comparative study of the topology of the experimental electron density within 2 and 4e- donor alkyne complexes
Dalton Transactions 41 (2012) 6598 DOI link

Bibila Mayaya Bisseyou Y., Bouhmaida N., Guillot B., Lecomte C., Lugan N., Ghermani N., Jelsch C.
Experimental and database-transferred electron-density analysis and evaluation of electrostatic forces in coumarin-102 dye
Acta Crystallographica, Section B: Structural Science B68 (2012) 646-660 PDF Electronic reprint DOI link

Poulain-Paul A., Nassour A., Jelsch C., Guillot B., Kubicki M., Lecomte C.
A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors
Acta Crystallographica, Section A: Foundations of Crystallography 68 (2012) 715-728 PDF Electronic reprint DOI link

Bendeif E.-E., Matta C., Stradiotto M., Fertey P., Lecomte C.
Can a Formally Zwitterionic Rhodium(I) Complex Emulate the Charge Density of a Cationic Rhodium(I) Complex? A Combined Synchrotron X-ray and Theoretical Charge-Density Study
Inorganic Chemistry 51 (2012) 3754-3769 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
Acta Crystallographica Section A Foundations of Crystallography 68 (2012) 675-686 DOI link

Kherfi H., Hamadène M., Guehria-Laïdoudi A., Dahaoui S., Lecomte C.
Poly[diaquadi-µ6-oxalato-µ5-oxalato-chromium(III)rubidium(I)]: a new supramolecular isomer
Acta Crystallographica, Section C: Crystal Structure Communications C67 (2011) m85-m89 DOI link

García-Orduña P., Dahaoui S., Lecomte C.
Intermolecular interactions and charge transfer in the 2:1 tetrathiafulvalene bromanil complex, (TTF)2-BA
Acta Crystallographica, Section B: Structural Science B67 (2011) 244-249 DOI link

Lecomte C., Bendeif E.-E. and Pillet S.
Diffraction X haute résolution : Les secrets de la liaison chimique révélés
356-357 (2011) 118-122

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

Liebschner D., Jelsch C., Espinosa E., Lecomte C., Chabrière E., Guillot B.
Topological Analysis of Hydrogen Bonds and Weak Interactions in Protein Helices via Transferred Experimental Charge Density Parameters
Journal of Physical Chemistry A 115 (2011) 12895-12904 DOI link

Paul A., Kubicki M., Jelsch C., Durand P., Lecomte C.
R-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with Z' = 2.
Acta Crystallographica, Section B: Structural Science 67 (2011) 365-378 PDF Electronic reprint DOI link

Paul A., Kubicki M., Kubas A., Jelsch C., Fink K., Lecomte C.
Charge Density Analysis of 2-Methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: An Experimental and Theoretical Study of C≡N···C≡N Interactions.
Journal of Physical Chemistry A 115 (2011) 12941-12952 PDF Electronic reprint 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

Mohamed Abboud, Victor Mamane, Emmanuel Aubert, Claude Lecomte, and Yves Fort
Synthesis of Polyhalogenated 4,40-Bipyridines via a Simple Dimerization Procedure
Journal of Organic Chemistry 75 (2010) 3224-3231

BOUCHOUIT K., BENDEIF E. -E., EL OUAZZANI H., DAHAOUI S., LECOMTE C., BENALI-CHERIF N and SAHRAOUI B.
Correlation between structural studies and third order NLO properties of selected new quinolinium semi-organic compounds
Chemical Physics 375 (2010) 1-7 DOI link

Dupouy G., Triki S., Marchivie M., Cosquer N., Gomez-Garcia C. J., Pillet S., Bendeif E. E., Lecomte C., Asthana S. and Létard J. F.
Cyanocarbanion-Based Spin-Crossover Materials: Photocrystallographic and Photomagnetic Studies of a New Iron(II) Neutral Chain
Inorganic Chemistry 49 (2010) 9358-9368

KHERFI H., HAMADENE M., GUEHRIA-LAIDOUDI A., DAHAOUI S. & LECOMTE C.
Synthesis, Structure and Thermal Behavior of Oxalato-Bridged Rb+ and H3O+ Extended Frameworks with Different Dimensionalities
Journal of Materials Science 3 (2010) 1281-1301

GOUX A., ETIENNE M., AUBERT E., LECOMTE C., GHANBAJA J., and WALCARIUS A.
Oriented Mesoporous Silica Films Obtained by Electro-Assisted Self-Assembly (EASA)
Chemistry of Materials 21 (2009) 731-741

SETIFI F., BENMANSOUR S., MARCHIVIE M., DUPOUY G., TRIKI S., SALA-PALA J., SALAUN J.-Y., GOMEZ-GARCIA C. J., PILLET S., LECOMTE C. and RUIZ E.
Magnetic Bistability and Thermochromism in a Molecular CuII Chain
Inorganic Chemistry 48 (2009) 1269-1271

T. T. T. Bui, S. Dahaoui, C. Lecomte, G. R. Desiraju, and E. Espinosa
The Nature of Halogen•••Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis.
Angewandte Chemie, International Edition in English 48 (2009) 3838-3841 DOI link

Boillot M.-L., Pillet S., Tissot A., Rivière E., Claiser N. and Lecomte C.
Ligand-Driven Light-Induced Spin Change Activity and Bidirectional Photomagnetism of Styrylpyridine Iron(II) Complexes in Polymeric Media
Inorganic Chemistry 48 (2009) 4729-4736

Dupouy G., Marchivie M., Triki S., Sala-Pala J., Gómez-García C. J., Pillet S., Lecomte C. and Létard J.-F.
Photoinduced HS state in the first spin-crossover chain containing a cyanocarbanion as bridging ligand
Journal of the Chemical Society, Chemical Communications (2009) 3404-3406

Nicolazzi W., Pillet S., and Lecomte C.
Photoinduced phase separation in spin-crossover materials: Numerical simulation of a dynamic photocrystallographic experiment
Physical Review B: Condensed Matter 80 (2009) 132102

PERSPICACE E, HESSE S, KIRSCH G, YEMLOUL M , LECOMTE C.
Unexpected C-O bond formation in Suzuki coupling of 4-chlorothieno[2,3-d]pyrimidines
Journal of Heterocyclic Chemistry 46 (2009) 459-464 DOI link

FOURNIER B., BENDEIF E.-E., GUILLOT B., PODJARNY A., LECOMTE C and JELSCH C.
Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase
Journal of the American Chemical Society 131 (2009) 10929-10941 DOI link

BENDEIF E E., LECOMTE C and DAHAOUI S.
Following an isosymmetric phase transition by changes in bond lengths and anisotropic displacement parameters: the case of meta-carboxyphenylammonium phosphite
Acta Crystallographica, Section B: Structural Science B65 (2009) 59-67 DOI link

Liebschner, D., Elias, M., Moniot, S., Fournier, B., Scott, K., Jelsch, C., Guillot, B., Lecomte, C., Chabrière, E.
Elucidation of the Phosphate Binding Mode of DING Proteins Revealed by Subangstrom X-ray Crystallography
Journal of the American Chemical Society 131 (2009) 7879-7886 DOI link

Bensegueni, M., Cherouana, A., Bendjeddou, L., Lecomte, C., Dahaoui, S.
Influence of anion substitution on hydrogen-bonding patterns of salt compounds: cytosinium hydrogen sulfate and cytosinium perchlorate
Acta Crystallographica Section C Crystal Structure Communications 65 (2009) o607-o611 DOI link

Bendjeddou, L., Cherouana, A., Hadjadj, N., Dahaoui, S., Lecomte, C.
Adeninium 3-carboxyanilinium bis(perchlorate) trihydrate
Acta Crystallographica Section E Structure Reports Online 65 (2009) o2303-o2304 DOI link

Laifa, E., Bendjeddou, L., Boudraa, N., Dahaoui, S., Lecomte, C.
trans -Di-?-iodido-bis[(3 H -1,2-benzodithiole-3-thione)iodidomercury(II)]
Acta Crystallographica Section E Structure Reports Online 65 (2009) m1080-m1081 DOI link

Cherouana, A., Bousboua, R., Bendjeddou, L., Dahaoui, S., Lecomte, C.
Adeninium cytosinium sulfate
Acta Crystallographica Section E Structure Reports Online 65 (2009) o2285-o2286 DOI link

Guenifa, F., Bendjeddou, L., Cherouana, A., Dahaoui, S., Lecomte, C.
DL -Asparaginium perchlorate
Acta Crystallographica Section E Structure Reports Online 65 (2009) o2264-o2265 DOI link

Moussa Slimane, N., Cherouana, A., Bendjeddou, L., Dahaoui, S., Lecomte, C.
DL -Asparaginium nitrate
Acta Crystallographica Section E Structure Reports Online 65 (2009) o2180-o2181 DOI link

Bendjeddou, L., Cherouana, A., Hadjadj, N., Dahaoui, S., Lecomte, C.
Bis(3-carboxyanilinum) bis(perchlorate) monohydrate
Acta Crystallographica Section E Structure Reports Online 65 (2009) o1770-o1771 DOI link

ALBERT S., PILLET S., LECOMTE C., PRADEL A. and RIBES M.
Disorder in Ag7GeSe5I a superionic conductor: A temperature dependent anharmonic structural study
Acta Crystallographica, Section B: Structural Science 64 (2008) 1-11 PDF Electronic reprint

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 PDF Electronic reprint

Guillot, B., Jelsch, C., Podjarny, A. & Lecomte, C.
Charge-density analysis of a protein structure at subatomic resolution: the human aldose reductase case Acta Cryst.
Acta Crystallographica, Section D: Biological Crystallography 64 (2008) 567-588 PDF Electronic reprint

NICOLAZZI W., PILLET S. and LECOMTE C.
Two-variable anharmonic model for spin-crossover solids: A like-spin domains interpretation
Physical Review B: Condensed Matter 78 (2008) 174401

SHEU C.-F., PILLET S., LIN Y.-C., CHEN S.-M, HSU I-J., LECOMTE C. and WANG Y.
Magnetostructural Relationship in the Spin-Crossover Complex t-{Fe(abpt)2[N(CN)2]2}: Polymorphism and Disorder Phenomenon
Inorganic Chemistry 47 (2008) 10666-10674

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

ZARYCHTA B., PICHON PESME V., GUILLOT B., LECOMTE C., JELSCH C.
On the application of an experimental multipolar pseudo-atom library for accurate refinement of small-molecule and protein crystal structures
Acta Crystallographica, Section A: Foundations of Crystallography 63 (2007) 108-125 PDF Electronic reprint

E. Aubert, C. Lecomte
Illustrated Fourier Transforms for crystallography
Journal of Applied Crystallography 40 (2007) 1153-1165 PDF Electronic reprint

FERTEY P., ARGOUD R., BOURDET P., REYMANN J., PALIN C., BOUCHARD C., BRUYERE R., WENGER E. and LECOMTE C.
A mini-goniometer for X-ray diffraction studies down to 4 K on four-circle diffractometers equipped with two-dimensional detectors
Journal of Applied Crystallography 40 (2007) 526-531 PDF Electronic reprint

PILLET S. and LECOMTE C.
catena-Poly[[diaquadiisothiocyanatoiron(II)]-mu-4-4'-bi-1,2,4-triazole] a one-dimensional coordination polymer
Acta Crystallographica, Section C: Crystal Structure Communications 63 (2007) 0-0 PDF Electronic reprint

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 PDF 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 PDF Electronic reprint

BENDEIF E.-E., DAHAOUI S., BENALI-CHERIF N and LECOMTE C
Tautomerism and hydrogen bonding in guaninium phosphite and guaninium
Acta Crystallographica, Section B: Structural Science B63 (2007) 448-458 DOI link

Aliouane, K., Rahahlia, N., Guehria-Laidoudi, A., Dahaoui, S., Lecomte, C.
Poly[bis(? 3 -dihydrogen malonato)calcium(II)]
Acta Crystallographica Section E Structure Reports Online 63 (2007) m1834-m1836 DOI link

Aliouane, K., Djeghri, A., Guehria-Laidoudi, A., Dahaoui, S., Lecomte, C.
Synthesis, structure and thermal behaviour of a barium-glutarate framework
Journal of Molecular Structure 832 (2007) 150-155 DOI link

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

I. Mata, E. Espinosa, E. Molins, S. Veintemillas, W. Maniukiewicz, C. Lecomte, F. A. Cousson and W. G. Paulus
Contributions to the application of the transferability principle and the multipolar modeling of H atoms: electron-density study of L-histidinium dihydrogen orthophosphate orthophosphoric acid. I
Acta Crystallographica, Section A: Foundations of Crystallography A62 (2006) 365-378 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 PDF Electronic reprint

AUBERT E., WENGER E., LINK M., ASSOUAR B., DIDIERJEAN C. and LECOMTE C.
Thin film disorientation measurement using the single crystal Nonius Kappa CCD diffractometer
Journal of Applied Crystallography 39 (2006) 919-921

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 PDF 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 PDF 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(HBPz3)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 PDF Electronic reprint

LECOMTE C., GUILLOT B.. JELSCH C., PODJARNY A.
Frontier example in experimental charge density research: experimental electrostatics of proteins
International Journal of Quantum Chemistry 101 (2005) 624-634

LECOMTE C., AUBERT E., LEGRAND V., PORCHER F., PILLET S., GUILLOT B., JELSCH C.
Charge density research: from inorganic and molecular materials to proteins
Zeitschrift fuer Kristallographie (2005) 373-384 PDF Electronic reprint

JELSCH C., GUILLOT B., LAGOUTTE A., LECOMTE, C.
Advances in Proteins and Small Molecules. Charge Density Refinement Methods using software MoPro
Journal of Applied Crystallography 38 (2005) 38-54 PDF 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 PDF Electronic reprint

GARCIA P., DAHAOUI S., FERTEY P., WENGER E. and LECOMTE C.
Crystallographic study of temperature-induced phase transition of the tetrathiafulvalene-p-bromanil, TTF-BA charge transfer complex
Physical Review B: Condensed Matter B72 (2005) 0-0

PILLET S., LECOMTE C., SHEU C. F., LIN Y. C., HSU I. J. and WANG Y.
Light induced modulated structure of the spin crossover compound {Fe(abpt)2[N(CN)2]2}
Accounts of Chemical Research 21 (2005) 221-226 PDF Electronic reprint

BENDEIF E.-E., DAHAOUI S., FRANCOIS M., BENALI-CHERIF N and LECOMTE C
Isostructural phase transition in m-carboxyphenylammonium monohydrogenphosphite
Acta Crystallographica, Section B: Structural Science B61 (2005) 700-709 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 PDF 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

GUILLOT, R., FERTEY P., HANSEN H.K., ALLÉ P., ELKAIM E., LECOMTE C.
Diffraction study of the piezoelectric properties of low quartz
The European Physical Journal B 42(3) (2004) 373-380

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

LECOMTE C, GUILLOT B, MUZET N, PICHON PESME V, JELSCH C.
Ultra-high-resolution X-ray structure of proteins
Cellular and Molecular Life Sciences 61 (2004) 774-782

PILLET, S., HUBSCH, J., LECOMTE, C.
Single crystal diffraction analysis of the thermal spin conversion in [Fe(btr)2(NCS)2](H2O) : evidence for spin-like domain formation
Accounts of Chemical Research 38 (2004) 541-552 PDF Electronic reprint

PICHON PESME V., JELSCH C., GUILLOT B., LECOMTE C.,
A comparison between experimental and theoretical aspherical atom scattering factors for large molecules charge density refinement
Acta Crystallographica, Section A: Foundations of Crystallography A60 (2004) 204-208

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 PDF 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

WOIKE T., PETRICEK V., DUŠEK M., HANSEN N.K., FERTEY P., LECOMTE C., ARAKCHEEVA A. , CHAPUIS G. , IMLAU M. & PANKRATH R.
The modulated structure of Sr0.61Ba0.39Nb2O6 - I. Harmonic solution
Acta Crystallographica, Section A: Foundations of Crystallography B59 (2003) 28-35

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 PDF 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

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 PDF Electronic reprint

GUILLOT B., MUZET N., ARTACHO B., LECOMTE C. & JELSCH C.
Experimental and theoretical electron density studies in large molecules: NAD+, -Nicotinamide adenine dinucleotide
Journal of Physical Chemistry 107 (2003) 9109-9121

BENDJEDDOU L., CHEROUANA A., DAHAOUI S., BENALI CHERIF N. & LECOMTE C.
Diprotonated adeninium diperchlorate hydrate at 120 K
Acta Crystallographica, Section E: Structure Reports online E59 (2003) 649-651

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

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

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 PDF 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 PDF Electronic reprint

BUCHER C., DUVAL E., BARBE J.M., VERPEAUX J.N., AMATORE C., GUILARD R., LE PAPE L., LATOUR J.M., DAHAOUI S. & LECOMTE C.
Synthesis, X-ray structure, electrochemical, and EPR studies of a pentacoordinated Mn(II) tetramethylcyclam complex
Inorganic Chemistry 40 (2001) 5722-5726

GUILLOT R., MUZET N., DAHAOUI S., LECOMTE C. & JELSCH C.
Experimental and theoretical charge density of DL-alanyl- methionine
Acta Crystallographica, Section B: Structural Science B57 (2001) 567-578 PDF Electronic reprint

GUILLOT B., VIRY L., GUILLOT R., LECOMTE C. & JELSCH C.
Refinement of proteins at subatomic resolution with MOPRO
Journal of Applied Crystallography 34 (2001) 214-223 PDF Electronic reprint

GUILLOT B., LECOMTE C., GUILLOT R., COUSSON A.,SCHERF C. & JELSCH C.
High resolution neutron structure of nicotinamide adenine dinuclotide
Acta Crystallographica, Section D: Biological Crystallography D57 (2001) 981-989 PDF Electronic reprint

Bucher, C., Duval, E., Barbe, J., Verpeaux, J., Amatore, C., Guilard, R., Le Pape, L., Latour, J., Dahaoui, S., Lecomte, C.
Synthesis, X-ray Structure, Electrochemical, and EPR Studies of a Pentacoordinated Mn(II) Tetramethylcyclam Complex
Inorganic Chemistry 40 (2001) 5722-5726 DOI link

HOUSSET D., BENABICHA F., PICHON PESME V., JELSCH C., MAIERHOFER A., DAVID S., FONTECILLA CAMPS J. C. & LECOMTE C.
Towards the charge density study of proteins : a room temperature scorpion toxin structure at 0.96 Å resolution as a first test case
Acta Crystallographica, Section D: Biological Crystallography D56 (2000) 151-160 PDF 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

DELARUE P., LECOMTE C., JANNIN M., MARNIER G. & MENAERT B.
Order-disorder evolution in solid solutions of the NLO material KTiOPO4: K0.88Rb0.12TiOPO4 and K0.465Rb0.535TiOPO4 in the temperature range 293-973 K
European Journal of Physics 14 (2000) 227-238

JELSCH C., TEETER M.M., LAMZIN V., PICHON PESME V., BLESSING R.H. & LECOMTE C.
Accurate protein crystallography at ultra-high resolution: valence electron distribution in crambin
Proceedings of the National Academy of Sciences 97 (2000) 3171-3176

BENABICHA F., PICHON PESME V., JELSCH C., LECOMTE C. & KHMOU A.
Experimental charge density and electrostatic potential of Glycyl-L-threonine dihydrate
Acta Crystallographica, Section B: Structural Science B56 (2000) 155-165

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

GUILLOT B., JELSCH C. & LECOMTE C.
Crystal structure of the oxydized form of nicotinamide adenine dinucleotide
Acta Crystallographica, Section C: Crystal Structure Communications C56 (2000) 726-728 PDF Electronic reprint

FERNANDEZ SERRA M.V., JUNQUERA J., JELSCH C., LECOMTE C. & ARTACHO E.
Electron density in the peptide bonds of crambin
Solid State Communications 116 (2000) 395-400

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 PDF 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) PDF Electronic reprint

DAHAOUI GINDREY V., LECOMTE C., BARBETTE F., PULLUMBI P., GROS C., GUILARD R. & DAHAOUI S.
Confirmation by an X-ray crystallography study of a molecular modeling prediction about the coordination scheme of a new (1,4,8,11-(tetra-2-carboxyethyl)-1,4,8,11-tetraazacyclotetradecane) cerium (III) complex
Zeitschrift fuer Kristallographie 215(5) (2000) 293-298

MICHAUDET L, FASSEUR D., GUILARD R., OU Z., KADISH K.M., DAHAOUI S. & LECOMTE C.
Synthesis characterization and electrochemistry of bismuth porphyrins. X-ray Crystal structure of (OEP) Bi (SO3 CF3)
J. Porph. Phtal. 3 (2000) 850-856

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

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

Espinosa, E., Lecomte, C., Molins, E.
Experimental electron density overlapping in hydrogen bonds: topology vs. energetics
Chemical Physics Letters 300 (1999) 745-748 DOI link

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

Espinosa, E., Molins, E., Lecomte, C.
Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
Chemical Physics Letters 285 (1998) 170-173 DOI link

Espinosa, E., Molins, E., Lecomte, C.
Electron density study of the one-dimensional organic metal bis(thiodimethylene)-tetrathiafulvalene tetracyanoquinodimethane
Physical Review B 56 (1997) 1820-1833 DOI link

Espinosa, E., Lecomte, C., Molins, E., Veintemillas, S., Cousson, A., Paulus, W.
Electron density study of a new non-linear optical material: L-arginine phosphate monohydrate (LAP). Comparison between X–X and X–(X + N) refinements
Acta Crystallographica Section B Structural Science 52 (1996) 519-534 DOI link

Espinosa, E., Lecomte, C., Ghermani, N., Devémy, J., Rohmer, M., Bénard, M., Molins, E.
Hydrogen Bonds:  First Quantitative Agreement between Electrostatic Potential Calculations from Experimental X?(X + N) and Theoretical ab Initio SCF Models
Journal of the American Chemical Society 118 (1996) 2501-2502 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

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 Nα-acetyl-N-methyl-L-tryptophanamide
Acta Crystallographica Section C Crystal Structure Communications 46 (1990) 1303-1305 DOI link