Plateforme de mesures de diffraction X - Service Commun de RMN - Logiciel MoPro

Claude LECOMTE Emeritus Professor of Crystallography Faculté des Sciences et Technolohies Université de Lorraine 33 (0)3.83.68.48.65 33 (0)3.83.40.64.92

Responsibilities

• 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)

Enseignement/Teaching

• 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

Domaine de recherches / Research Fields

• 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)

Publications significatives

1) Guilard R., Latour J.M., Lecomte C., Marchon J.C., Protas J. & Rippol D. - PeroxotitaniumIV porphyrins synthesis, stereochemistry and properties - Inorg. Chem. 1978, 17, 1228-1237.

2) Lecomte C., Blessing R.H., Coppens C. & Tabard A. - Electron density studies of porphyrins and phthalocyanines. V. The electronic ground state of iron(III) tetra phenylporphyrin bis(tetrahydrofuran) - J.A.C.S. 1986, 6942-6950.

3) Souhassou M., Lecomte C., Ghermani N.E., Rohmer M.M., Wiest R., Bénard M. & Blessing R.H. - Electron distributions in peptides and related molecules : 2. An experimental and theoretical studi of [Z]-N-acetyl α-β-dehydrophenylalanine methylamide - J. Amer. Chem. Soc. 1992, 2371-2382.

4) Pichon-Pesme V., Lecomte C., Wiest R. & Bénard M. - Modeling fragments for the ab-initio determination of electron density in polypeptides. An experimental and theoretical approach to the electron density in leu-Enkephalin, 3H2O - J. Amer. Chem. Soc., Prel. Comm. 1992, 2713-2715.

5) Ghermani N.E., Bouhmaida N., Lecomte C., Papet A.L. & Marsura A. - Use of the experimental electrostatic potential to predict the complexation of metallic atoms : case of bipyrimidine - J. Phys. Chem. 1994, 98, 6287-6292.

6) Pichon-Pesme V., Lecomte C. & Lachekar H. - On building a data bank of transferable experimental electron density parameters. Application to polypeptides - J. Phys. Chem. 1995, 99, 6242-6250.

7) Espinosa E., Lecomte C., Ghermani N.E., Devemy J., Rohmer M.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 - J. Amer. Chem. Soc. 1996, 118, 2501-2502 (letter).

8) Ghermani N.E., Lecomte C. & Dusausoy Y. - Electrostatic properties in zeolite-like materials from high resolution X-ray diffraction : the case of natrolite - Phys. Rev. 1996, B53, 9, 5231-5239.

9) Lecomte C., Dahaoui-Gindrey V., Chollet H., Gros C., Mishra A.K., Barbette F., Pullumbi P. & Guillard R. - Prediction of the coordination scheme of lanthanide N-tetrasubstituted tetraazamacrocycles : an X-ray crystallography and molecular modelling study - Inorg. Chem. 1997, 36, 3827-3838.

10) Espinosa E., Molins E. & Lecomte C. - Hydrogen bond strengths revealed by topological analysis of experimentally observed electron densities - Chem. Phys. Lett. 1998, 285, 170-173.

11) Jelsch C., Pichon-Pesme V., Lecomte C. & Aubry A. - Transferability of multipole charge density parameters : application to very high resolution oligopeptide and protein structures - Acta Cryst. 1998, D54, 1306-1318.

12) Delarue P., Lecomte C., Jannin M., Marnier G. & Menaert B. - Evolution towards centrosymmetry of NLO material RbTiOPO4 in the temperature range 293-273K : alkalynes displacements and titanyles deformation - Phys. Rev. 1998, B58, 5287-5295.

13) Espinosa E., Molins E. & Lecomte C. - Electron density study of the one dimensioned organic metal bis(thiodimethylene) tetrathiafulvalene tetracyonoquinodimethane - Phys. Rev. B, 1997, 56, 1820-1833.

14) Bouhmaida N., Germani N.E., Lecomte C. & Thalal A. - Modelling electrostatic potential from experimentally determined charge densities. II Total potential - Acta Cryst., 1997, A53, 556-563.

15) Porcher F., Souhassou M., Dusausoy Y. & Lecomte C. - Structure cristalline sur monocristal de la zéolithe LiA totalement échangée et déshydratée - C.R. Acad. Sci. Paris, 1998, t. 1, Série Iic, 701-708.

16) Graafsma H., Souhassou M., Puig-Molina A., Harkema S., Kvick A. & Lecomte C. - Towards extinction free experimental diffraction data on Al2O3 - Acta Cryst., Prelim. Com., 1998, B54, 193-196.

Publications of the last 5 years

P98-1 Boukhris A., Souhassou M., Lecomte C., Wyncke B. & Thalal A. - Evolution of the structural and mean square displacement parameters in (NH4)xK1-xH2PO4 solid solutions versus concentration and temperature - J. Phys. : Condens. Matter, 1998, 10, 1621-1641.

P98-2 Graafsma H., Souhassou M., Puig-Molina A., Harkema S., Kvick A. & Lecomte C. - Towards extinction free experimental diffraction data on Al2O3 - Acta Cryst. B54, Prelim. Com., 1998, 193-196.

P98-3 Kuntzinger S., Ghermani N.E., Dusausoy Y. & Lecomte C. - Distribution and topology of the electron density in an aluminosilicate compound from high resolution X-ray diffraction data : the case of scolecite - Acta Cryst., 1998, B54, 819-833.

P98-4 Pichon-Pesme V. & Lecomte C. - Experimental charge density and electrostatic potential of triglycine - Acta Cryst. B54, 1998, 485-493.

P98-5 Jelsch C., Pichon-Pesme V., Lecomte C. & Aubry A. - Transferability of multipole charge density parameters: application to very high resolution oligopeptide and protein structures - Acta Cryst., 1998, D54, 1306-1318.

P98-6 Delarue P., Lecomte C., Jannin M., Marnier G. & Menaert B. - Evolution towards centrosymmetry of NLO material RbTiOPO4 in the temperature range 293-273K : alkaline displacements and titanyl deformations - Phys. Rev., 1998, B58, 5287.

P98-7 Espinosa E., Molins E. & Lecomte C. - Hydrogen bond strengths revealed by topological analysis of experimentally observed electron densities - Chemical Physics Letters, 1998, 285, 170-173.

P98-8 Letumier F., Broeker G., Barbe J.M., Guilard R., Lucas D., Dahaoui-Gindrey V., Lecomte C., Thouin L. & Amatore C. - Dichloro (1,4,8,11-tetraazacyclotetradecane) manganese (III) chloride ; cis-trans isomerisation evidenced by infrared and electrochemical studies - Dalton Trans., 1998, 2233-2239.

P98-9 Royal G., Pullumbi P., Tabard A., Guilard R., Dahaoui-Gindrey V., Dahaoui S. & Lecomte C. - New synthesis of trans disubstituted cyclam macrocycles : elucidation of the disubstitution mechanism on the basis of experimental X-ray electrostatic potential and molecular modeling - Eur. J. Org. Chem., 1998, 1971-1975.

P98-10 Porcher F., Souhassou M., Dusausoy Y. & Lecomte C. - Structure cristalline sur monocristal de la zéolithe LiA totalement échangée et déshydratée - Compte rendu de l'Académie des Sciences, Section Chimie, 1998, Série Iic, tome 1, nº 11, 701-708.

P99-1 Porcher F., Souhassou M., Dusausoy Y. & Lecomte C. - The crystal structure of a low silica dehydrated NaX zeolite - Eur. J. Mineral., 1999, 11, 333-343.

P99-2 Delarue P., Lecomte C., Jannin M., Marnier G. & Menaert B. - Behaviour of the NLO material KTiOPO4 in the temperature range 293-973K by X-ray diffraction at high resolution: alkaline displacements - J. Phys.: Condens. Matter., 1999, 11, 4123-4134.

P99-3 Kuntzinger S., Dahaoui S., Ghermani N.E., Lecomte C. & Howard J.A.K. - The use of CCD area detectors in charge density research. Application to a mineral compound: the α-spodumene LiAl(SiO3)2 - Acta Cryst. B, 1999, 867-882.

P99-4 Bouhmaida N., Ghermani N.E., Lecomte C. & Thalal A. - Molecular fragment electric moments derived from the fit of the experimental electrostatic potential. Application to water molecule - Acta Cryst., 1999, A55, 729-739.

P99-5 Dahaoui S., Pichon-Pesme V., Howard J.A.K. & Lecomte C. - CCD charge density study on crystals with large unit cell parameters: the case of hexagonal L-cystine - J. Phys. Chem., 1999, 103, 6240-6250.

P99-6 Dahaoui S., Jelsch C., Howard J.A.K. & Lecomte C. - Charge density study of N-acetyl-L-tyrosine ethyl ester monohydrate derived from CCD area detector data - Acta Cryst., 1999, B55, 226-230.

P99-7 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 Cryst., 1999, A55, 1038-1049.

P99-8 Espinosa E., Souhassou M., Lachekar H. & Lecomte C. - Topological analysis of the electron density in hydrogen bonds - Acta Cryst., 1999, B55, 563-572.

P99-9 Espinosa E., Lecomte C. & Molins E. - Experimental electron density overlapping in hydrogen bonds: topology versus energetics - Chem. Phys. Lett., 1999, 300, 745-748.

P00-1 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 Cryst., 2000, D56, 151-160.  Électronic reprint  (PDF)

P00-2 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, 2000, vol. 64(1), 1-8.

P00-3 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 - Eur. Phys. J. B, 2000, 14, 227-238.

P00-4 Jérome F., Billier B., Barbe J.M., Espinosa E., Dahaoui S., Lecomte C. & GUILARD R. - Evidence for the formation of a RuIII-RuIII bond in a ruthenium corrole homodimer - Angew. Chem. Int. Ed., 2000, 39, nº 22, 4051-4053.

P00-5 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 - Proc. National Acad. Sci. (USA), 2000, 97, 3171-3176.

P00-6 Ben F., Pichon-Pesme V., Jelsch C., Lecomte C. & Khmou A. - Experimental charge density and electrostatic potential of Glycyl-L-threonine dihydrate - Acta Cryst., 2000, B56, 155-165.

P00-7 Pichon-Pesme V., Lachekar H., Souhassou M. & Lecomte C. - Electron density and elctrostatic properties of two peptide molecules: Tyrosyl-glycyl-glycine mono-hydrate and Glycyl-aspartic acid dihydrate - Acta Cryst. B, 2000, B56, 728-737.

P00-8 Guillot B., Jelsch C. & Lecomte C. - Crystal structure of the oxydized form of nicotinamide adenine dinucleotide - Acta Cryst., 2000, C56, 726-728.

P00-9 Fernandez-Serra M.V., Junquera J., Jelsch C., Lecomte C. & Artacho E. - Electron density in the peptide bonds of crambin - Solid State Communications, 2000, 116, 395-400.

P00-10 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 Cryst., 2000, B56, 766-772.  Électronic reprint  (PDF)

P00-11 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 - ILL Annual Report, 2000, Scientific Highlights.

P00-12 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 - Z. für Kristallographie, 2000, 215(5), 293-298.

P00-13 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., 2000, 3, 850-856.

P01-14 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 J. Chem., 2001, 1, 131-143.

P01-15 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 Cryst., 2001, A57, 290-303.

P01-16 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, 2001, 40, 5722-5726.

P01-17 Guillot R., Muzet N., Dahaoui S., Lecomte C. & Jelsch C. - Experimental and theoretical charge density of DL-alanyl-methionine - Acta Cryst. 2001, B57, 567-578.

P01-18 Guillot B., Viry L., Guillot R., Lecomte C. & Jelsch C. - Refinement of proteins at subatomic resolution with MOPRO - J. Appl. Cryst., 2001, 34, 214-223.  Électronic reprint  (PDF)

P01-19 Guillot B., Lecomte C., Guillot R., Cousson A.,Scherf C. & Jelsch C. - High resolution neutron structure of nicotinamide adenine dinuclotide - Acta Cryst., 2001, D57, 981-989.

P02-1 Pillet S., Souhassou M., Lecomte C., Rabu P., Massobrio C. & Drillon M. - Correlations between electronic and magnetic properties in Cu2(OH)3NO3 as determined by electron density analysis - Phys. Rev. B, 2002, soumise.

P02-2 Kubicki M., Borowiak 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 - J. Phys. Chem., 2002, acceptée.

P02-3 Claiser N., Pillet S., Souhassou M., Lecomte C., Pontillon Y., Romero F. & Ziessel R. - Experimental determination of electron density in a alkyne-substituted nitronyl nitroxide radical: a case for understanding magnetic interaction pathways - JACS, 2002, soumise.

P02-4 Aubert E., Porcher F., Souhassou M., Petricek V. & Lecomte C. - Location of fluoride counter ion in as-synthesised silicalite-1 by single crystal X-ray diffraction - J. Phys. Chem., B, 2002, 106, 1110-1117.  Électronic reprint  (PDF)

P02-5 Lecomte C., Souhassou M. & Pillet S. - Topology of experimental charge density: a tool for understanding atomic interactions - J. Mol. Struct., 2002, 000.

P03-1 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 Cryst., 2003, B59, 28-35.

P03-2 LECOMTE C., SOUHASSOU M. & PILLET S. - "Topology of experimental charge density: a tool for understanding atomic interactions" - J. Mol. Struct., 2003, 647, 53-64.

P03-3 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" - J. Applied Cryst., 2003, 36, 65-73.

P03-4 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 Cryst. B, 2003, B59, 687-700.  Électronic reprint  (PDF)

P03-5 GUILLOT B., MUZET N., ARTACHO B., LECOMTE C. & JELSCH C. - "Experimental and theoretical electron density studies in large molecules: NAD+, -Nicotinamide adenine dinucleotide" - J. Phys. Chem. B, 2003, 107. 9109-9121.

P03-6 MUZET N., GUILLOT B., JELSCH C., HOWARD E. & LECOMTE C. - "Electrostatic complementarity in an Aldose reductase complex from ultra high resolution crystallography and first-principles calculations" - PNAS, 2003, 100, 8742-8747.

P03-7 LECOMTE C., PICHON-PESME V., JELSCH C. & GUILLOT B. - "A comparison between experimental and theoretical aspherical atom scattering factors for large molecules charge density refinement" - Acta Cryst. A, 2003, soumis.

P03-8 KUBICKI M., BOROWIAK T., DUTKIEWICZ G., JELSCH C. & LECOMTE C. - "Charge density topology of weak C-H...O interactions: a charge density analysis of the 2-methyl-1,3-cyclopentadione crystal" - J. Phys. Chem. B, 2003, en préparation.

P03-9 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" - J.A.C.S., 2003, accepté

P03-10 BENDJEDDOU L., CHEROUANA A., DAHAOUI S., BENALI-CHERIF N. & LECOMTE C. - "Diprotonated adeninium diperchlorate hydrate at 120 K" - Acta. Cryst., 2003, E59, 649-651.

P03-11 PILLET S., SOUHASSOU M., LECOMTE C., RABU P., MASSOBRIO C. & DRILLON M. - "Correlations between electronic and magnetic properties in Cu2(OH)3NO3 as determined by electron density analysis" - Phys. Rev. B, 2003, soumis.

P03-12 PICHON-PESME V., JELSCH C., GUILLOT B. & LECOMTE C. - "A comparison between experimental and theoretical aspherical atom scattering factors for charge density refinement of large molecules" - Acta Cryst. A. Accepté

P04-1 PILLET S., SOUHASSOU M., LECOMTE C. - "Electron density distribution of molecular magnetic materials" - Acta Crystallogr., (2004) A60, 455-464.

P04-2 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, (2004) 65, 1927-1933.

P04-3 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" - J. Am. Chem. Soc. (2004) 126, 12604-12613.

P04-4 GUILLOT, R., FERTEY P., HANSEN H.K., ALLÉ P., ELKAIM E., LECOMTE C. - "Diffraction study of the piezoelectric properties of low quartz",Euro. Phys. J. B Cond. Matter, (2004) 42(3), 373 - 380.

P04-5 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 (2004) 65, 1943-1949

P04-6 LECOMTE C, GUILLOT B, MUZET N, PICHON-PESME V, JELSCH C. - "Ultra-high-resolution X-ray structure of proteins" - Cell Mol Life Sci. (2004) 61, 774-782.

P04-7 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" - Eur J. Phys. B, 2004, 38, 541-552.

P04-8 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 Crystallogr. A, 2004, A60, 204-208.

P04-9 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" - J.A.C.S., 2004, 126, 1219-1228.

P05-1 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" - J. Phys. Chem. B. (2005) article en ligne.

P05-2 PILLET S., SOUHASSOU M., LECOMTE C., RABU P., MASSOBRIO C. & DRILLON M. - "Correlations between electronic and magnetic properties in Cu₂(OH)₃NO₃ as determined by electron density analysis" - Phys. Rev. B, 2005, soumis.

P05-3 LECOMTE C., GUILLOT B.. JELSCH C., PODJARNY A. - "Frontier example in experimental charge density research: experimental electrostatics of proteins" - International Journal of Quantum Chemistry, 2005, sous presse.

P05-4 LECOMTE C., AUBERT E., LEGRAND V., PORCHER F., PILLET S., GUILLOT B., JELSCH C. - "Charge density research: from inorganic and molecular materials to proteins" - Z. Kristallogr., 2005, 373-384.  Electronic reprint  (PDF)

P05-5 JELSCH C., GUILLOT B., LAGOUTTE A., LECOMTE, C. - "Advances in Proteins and Small Molecules. Charge Density Refinement Methods using software MoPro" - J. Appl. crystallogr., 2005, 38, 38-54.  Electronic reprint  (PDF)

ARTICLES DE REVUES ET CHAPITRES D'OUVRAGES

KUNTZINGER S., GHERMANI N.E., LECOMTE C. & DUSAUSOY Y. - "Hat matrix and leverages in charge density refinement: example of atomic net charges determination in a natural zeolite, the scolecite" - In "Electron, Spin and Momentum Densities and Chemical Reactivity", Kluwer Academic Press Book, Eds P.G. Mezey and B. Robertson, 2003.

Dernières conférences invitées (fichiers PDF)

Ultra High X-Ray Diffraction Experimental Electrostatic Properties of Proteins: the Mopro procedure (3.99 Mb)

Experimental charge density modeling: some frontier examples (6.46 Mb)