Institut Jean Barriol
Plateforme de mesures de diffraction X - Service Commun de RMN - Logiciel MoPro

Claude LECOMTE, 60, Professor of Physics and Crystallography


Claude Lecomte

Head of the CNRS – Nancy Universities UMR 7036, CRM2,
Cristallographie, Resonance Magnetique et Modelisations
Head of the Jean Barriol Institute
Nancy Université, Université Henri Poincaré, Nancy 1
F-54506 Vandoeuvre-lès-Nancy

PHONE 33 (0)3 83 68 48 65 or 63

FAX 33 (0)3 83 40 64 92

EMAIL

Academic   Positions

1968-1970   Physics Chemistry teacher at Ecole St Louis Bar le Duc
   
1970-….  University Henri Poincaré, Nancy 1
      1970-1975 Assistant in Physics, Faculty of Medicine
      1976-1987 Lecturer in Physics, Faculty of Medicine
      1987-1993 Professor 2nd Class, Faculty of Sciences
      1993-2000 Professor 1st Class
      Since 2001 Professor "Classe Exceptionnelle"
   
1980-1981 Post doctoral fellow (NATO fellowship)  at SUNY Buffalo (Professor P.Coppens)  where he applied  experimental charge density model to metal porphyrins
   
1983 Invited Research Professor  at SUNY Buffalo,  (Professor P. Coppens) where he worked on recovering electric field gradient from experimental charge density on iron metal porphyrins
   
Honors  
      1997-2002 President of the Association Française de Cristallographie (AFC)
      2000-2003 President of the European Crystallographic Association
      2010 Laureate of ther Max Perutz Prize  of the European crystallographic Association http://www.ecanews.org/


Research areas and most responsibilities
 
13 review articles, 225 publications, 280 conferences or posters, 18 organizations or contributions to international schools. More than 30 PhD students most of them being crystallographers or computing scientists in France or north Africa
Cited  4142  times on 206  papers (average 20 times per paper )
                              H index 33 (January 2010)
                           More than 100 invited lectures


Responsibilities

      Some National responsibilities
2008-2010 Chargé de mission Agence Nationale d’ évaluation  de la recherche et enseignement superieur ( AERES)
2003-2007 Chargé de mission at MSTP2, Ministère de la Recherche, Paris at Physics Department for condensed matter, crystallography, materials, synchrotron and neutron, interface physics – chemistry and physics – biology:
* evaluation of laboratories of physics and material science at the interface between physics, chemistry and biology
* evaluation of the doctoral schools
* member of the executive committee of the French German University
   
Since 1995 Head of the laboratory CRM2 , ( ex LCM3B)  UMR  CNRS 7036 (60 people)
1997-2002 President of the Association Française de Cristallographie
2001-2005 Carrying the  Project  of the CRISTAL  beamline at the synchrotron Soleil 
1996-2000 Member of the French Comité National de la Recherche
2003-2004 Member of the French Comité National de la Recherche
1998-2004 President review committee Diffusion-Diffraction of the LURE synchrotron facility during 6 years
   
      International responsibilities
Since 2003 Member of the executive committee  of the French German University (Sarrebrucken)
Since 2005 Member of the Executive Committee of the International Union of Crystallography (IUCr)
2000-2003 President of the European Crystallographic Association
2002-2005 Chairman of the Charge, Spin and Momentum Committee of IUCr
Since 2000 Research review Panels: Canada, Germany (DFG) , Italy, UK, USA, Denmark, Japan ( SPRING8)
2000 Chairman (scientific and local) of the European Crystallographic Meeting ECM19 at Nancy in August 2000 (more than 1100 registered people)
1996 -2008 Co-editor Acta Crystallographica, sections A and B
1998-2002 Responsible of the project "multipolar analysis of charge density" of the International Union of Crystallography
2001 Chairman of the Gordon Conference on Electron Distribution and Chemical Bonding,  (co-chairman in 1998)
1999-2001 * Member of the ESRF review committee
* Member of the program committees of ECM20, ECM21, ECM24, Osaka IUCr conferences (2005)
* Chairman of many international meeting sessions
2004-2006 Member af the advisory board of ESRF
2008-2010 Member of the international committee of the SPRING-8 International Peer review 2008-2010
Since  2004 Member of the international review committee of the DFG SPP 1178


Teaching

            Undergraduate:  
  Crystallography ,basic physics , materials, diffraction
Biophysics ( Medecine school)
Graduate:  
  Advanced diffraction course, structure determination , electron density and thermal motion models
  Ph D Advisor of more than 30 PhD students , most of them being now university professors, research engineers or CNRS researchers


Research areas

Advanced crystallography, Structural Science ,Electron Density Analysis ,Condensed Matter ,Chemical Physics, Synchrotron and Instrumentation, Advanced Biocrystallography, Molecular Magnetic Materials, Molecular Materials, Phase Transitions , Chemical Bonding , H Bond and Intermolecular Interactions


Some Research Highligths

Topology of H Bond
First accurate charge density of a protein and related methodology
Mopro suite   http://www.crystallography.fr/crm2/fr/labo/equipes/emqc/mopro.html for electrondensity studies and accurate crystal structure refinement
ELMAM Data base of aspherical scattering factors
Charge density of peptides and related compounds
Charge density of coodiniation compounds
Accurate structures and electrostatics of zeolite type materials
First charge density of a metastable photo excited crystal
Molecular Magnetic Materials
Crystal structures and absolute configurations of porphyrins and coordination compounds

Cited  4142  times on 206  papers (average 20 times per paper )
H index 33 (January 2010)
More than 100 invited lectures

A) Structural Science  ( X and neutron)

- Crystallography of porphyrins and related compounds       
- Crystallography of tetraazamacrocycles complexes
- Rare earth and transition metal complexes
- Zeolites and related materials
- Peptides

B) Advanced Crystallography: Methodology and Instrumentation

- Methodology in charge density studies: modelisation of the charge density and related properties (topology , electrostatics, chemical bonding , intermolecular interactions ), program Electros
- Photo-crystallography : Physics of the phase transition
- First experimental electron density of  photo-excited metastable states.
-Refinement of proteins at ultra high resolution (Mopro Program) an ANR project ( 2007 2009)
-Accurate crystal structure refinement using ELMAM data base
- Accurate studies on synchrotron, cryocrystallography.

- X ray diffraction under electric field:  An ANR Project ( 2009 2012)
- X ,n , polarized and Compton joint refienement , an ANR Project (2008-2011)

C) Material science, phase transitions and condensed matter

- Molecular magnetic materials, LIESST Effect and Optical Storage.
- Zeolites.
- Non Linear Optical materials
-  Piezo electric materials.
- Charge transfert complexes TTF CA like materials.
- nano molecular materials an ANR project 2010 2012

 D)  Chemical physics

- Test on Hartree Fock and DFT  theoretical calculations ( peptides , metal ligand bonding, proteins…) .
- Hydrogen bond and electron density topology.
- Intermolecular interactions (Cl..Cl )
- Metal ligand interactions  an ANR Project 2008 2010

E)   Biological materials: from peptides to subatomic resolution structure of proteins

- First electron density studies in protein crystallography.
- Electrostatics and energy calculations in proteins and nucleic acids.
- New refinement codes for ultra high resolution crystallography.; MoPRO and VMoPRO

Out of the lab...

History of sciences
Classical music

Gardening
Cooking

Mountain hiking
Swimming
Biking

Publications Publications significatives

Publications Revue ou chapitre d'ouvrage

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)

Publications avant l'année 2000

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.