Fonction
Professeur émérite (Classe Exceptionnelle) Université Grenoble Alpes - GRENOBLE
Conseiller scientifique - Commissariat à l'Energie Atomique - Cea/Grenoble

CV
1969 DUES (PC) AB et P
1970 Licence de Recherche de Chimie Physique P et AB
1971 Maîtrise de Recherche de Chimie Physique AB et B
1972 DEA de Cristallographie Approfondie, B
1973 DOCTORAT de 3éme cycle, Très Honorable, Félicitations du Jury " Structure Cristalline de Deux Dérivés Neurotropes des Acides Dipropylacétique et Tripropylacétique "
1979 DOCTORAT d’ETAT, Très Honorable, Félicitations du Jury " Etude par Diffraction des Rayons X de Composés Modèles Organophosphorés;
Relation Structure - Paramètres R.M.N. "

Expérience professionnelle
Rectorat de Grenoble, Lycée Emmanuel Mounier, Grenoble, Isère Surveillant d’Externat (mi-temps)
Université Joseph Fourier Grenoble I, Grenoble, Isère
. Assistant Délégué
Enseignement de Physique Générale (Mécanique, Electricité, Electromagnétisme, Optique)
. Maître de Conférences
Enseignement de Physique Générale (Mécanique, Electricité, Electromagnétisme, Optique)
Responsabilités administratives ( Travaux Pratiques de Physique, enseignement de Physique, section de DEUG, …)
. Professeur
Enseignement Premier, Deuxième et Troisième Cycles (Optique, Chimie Générale, Cristallographie, Spectroscopie, Théorie des groupes, Chimie Quantique,…
. Chercheur, Service de Chimie Inorganique et Biologique, Institut des Nanosciences et de
Cryogénie, Commissariat à l’Energie Atomique, Grenoble, Isère

Direction de thèses :
Didier MATHIEU: ‘’ Etude Théorique des Effets de la Tacticité sur les Fréquences et Intensités de Spectroscopie Infra Rouge dans les Polyacrilonitryles’’. 1993
Franck JOLIBOIS: ‘’ Etude Théorique de Lésions Radio induites de l'ADN: Analyses Conformationnelles, Propriétés Electroniques et Mécanismes de Formation ‘’. 1997
Catherine BLANCHET-BOITEUX: ‘’ Etude Théorique des Densités de Spin et des Couplages Magnétiques dans des Ferro-aimants Moléculaires ‘’. 2001
Victor-Hugo UC-ROSAS : ‘’ Etude Théorique de l'Addition d'Atomes et de Radicaux en Position ipso sur la Thymine et le Toluène ‘’. 2003
Christophe MORELL : ‘’ Etude Théorique de Lésions Radio Induites de l'ADN: Propriétés Spectroscopiques et de Réactivité’’. 2006
Vanessa LABET : ‘’Etude Théorique de Lésions Radio Induites –Tandems- de l’ADN, par les méthodes de la Chimie Quantique’’. 2009

Positions actuelles des anciens doctorants
Didier MATHIEU : Ingénieur CEA. Le Ripault (Tours)
Franck JOLIBOIS: Professeur, Université de Toulouse
Catherine BLANCHET-BOÎTEUX: Professeur, Université de Nancy
Victor-Hugo UC-ROSAS : Professeur, Université Autonome Mexico, Mexico, Mexique
Christophe MORELL : Maître de Conférences, Université de Grenoble
Vanessa LABET : Maître de Conférences, Université Paris VI

Publications scientifiques (de 2012 à 2000)
2012 2011 2010 2009-2000

2012

1 Jorge, N. L., Romero, M. J., Grand A.; Hernandez-Laguna, A. (2012)
Gas-phase thermolysis reaction of formaldehyde diperoxide. Kinetic study and theoretical mechanisms. Chemical Physics, 393, 37-45

2011

2 Berton N.; Ottone C.; Labet V.; De Bettignies, R., Bailly, S., Grand, A., Morell, C., Sadki, S., Chandezon, F., (2011). New Alternating Copolymers of 3,6-Carbazoles and Dithienylbenzothiadiazoles: Synthesis, Characterization, and Application in Photovoltaics. Macromolecular Chemistry and Physics, 212, 21276-2141

3 Brough P.; Gambarelli S.; Jacquot JF.; Grand A., Pecuut J., Rey P.; (2011). 1,2-Dihydrotriazinyl-N-oxy Free Radicals. Chemistry-A European Journal, 17, 11250-11257

4 Morell C.; Labet V.; Ayers Paul W.; Genovese, L., Grand, A., Chermette, H., (2011), Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers). J. Phys. Chem. A, 115, 8032-8040

5 Morell, C., Ayers Paul W., Grand, A., Chermette, H., (2011), Application of the Electron Density Force to Chemical Reaction. Physical Chemistry Chemical Physics, 13, 9601-9608

2010

6 Peresypkina, E.V., Fedin, V.P., Maurel, V., Grand, A., Rey, P. and Vostrikova, K.E. (2010)
Inclusion of a Nitronyl Nitroxyl Radical and Its Hydrochloride in Cucurbit[8]uril. Chemistry-a-European Journal, 16, 12481-12487.

7 Morell, C., Labet, V., Ayers, P.W., Jorge, N.L. and Grand, A. (2010) Extending the 'Grochala-
Albrecht-Hoffmann approximation' to the determination of the first excited state potential energy profile of a reaction step. Chemical Physics Letters, 485, 371-375.

8 Marino, T., Mazzuca, D., Russo, N., Toscano, M. and Grand, A. (2010) On the Interaction of Rubidium and Cesium Mono-, Strontium and Barium Bi-Cations With DNA and RNA Bases. ATheoretical Study. International Journal of Quantum Chemistry, 110, 138-147.

9 Labet, V., Morell, C., Toro-Labbe, A. and Grand, A. (2010) Is an elementary reaction stepreally elementary? Theoretical decomposition of asynchronous concerted mechanisms. Physical Chemistry Chemical Physics, 12, 4142-4151. 9

10 Labet, V., Morell, C., Douki, T., Cadet, J., Eriksson, L.A. and Grand, A. (2010) HydrolyticDeamination of 5,6-Dihydrocytosine in a Protic Medium: A Theoretical Study. Journal of Physical Chemistry A, 114, 1826-1834.

2009-2000

11 Morell, C., Labet, V., Grand, A., Ayers, P.W., De Proft, F., Geerlings, P. and Chermette, H. (2009) Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential. Journal of Chemical Theory and Computation, 5, 2274-2283.

12 Labet, V., Morell, C., Cadet, J., Eriksson, L.A. and Grand, A. (2009) Hydrolytic Deamination of5-Methylcytosine in Protic Medium-A Theoretical Study. Journal of Physical Chemistry A, 113, 2524-2533.

13 Labet, V., Grand, A., Morell, C., Cadet, J. and Eriksson, L.A. (2009) Mechanism of nitric oxide induced deamination of cytosine. Physical Chemistry Chemical Physics, 11, 2379-2386.

14 Karwowski, B.T., Grand, A. and Cadet, J. (2009) 5 ',8-Cyclo-2 '-deoxyadenosine (cdA) formation by gamma-radiation. Theoretical quantum mechanics study. Acta Biochimica Polonica, 56, 655-662.

15 Morell, C., Hocquet, A., Grand, A. and Jamart-Gregoire, B. (2008) A conceptual DFT study of hydrazino peptides: Assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Delta f(r). Journal of Molecular Structure-Theochem, 849, 46-51.

16 Morell, C., Ayers, P.W., Grand, A., Gutierrez-Oliva, S. and Toro-Labbe, A. (2008) Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Delta f(r). Journal of Chemical Theory and Computation, 10, 7239-7246.

17 Labet, V., Morell, C., Grand, A. and Toro-Labbe, A. (2008) Theoretical Study of CytosineDeamination from the Perspective of the Reaction Force Analysis. Journal of Physical Chemistry A, 112, 11487-11494.

18 Labet, V., Morell, C., Grand, A., Cadet, J., Cimino, P. and Barone, V. (2008) Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and oneelectron oxidation: a theoretical study. Organic & Biomolecular Chemistry, 6, 3300-3305.

19 Labet, V., Grand, A., Morell, C., Cadet, J. and Eriksson, L.A. (2008) Proton catalyzed hydrolytic deamination of cytosine: a computational study. Theoretical Chemistry Accounts, 120, 429-435.

20 Labet, V., Grand, A., Cadet, J. and Eriksson, L.A. (2008) Deamination of the radical cation of the base moiety of 2 '-deoxycytidine: A theoretical study. Chemphyschem, 9, 1195-1203.

21 Karwowski, B.T., Gaillard, J., Grand, A. and Cadet, J. (2008) Effect of (5 ' S)-5 ',8-cyclo-2 '-deoxyadenosine on the conformation of di and trinucleotides. A NMR and DFT study. Organic & Biomolecular Chemistry, 6, 3408-3413.

22 Marino, T., Mazzuca, D., Toscano, M., Russo, N. and Grand, A. (2007) Gas phase interaction of zinc ion with purine and pyrimidine DNA and RNA bases. International Journal of Quantum Chemistry, 107, 311-317.

23 Grand, A., Morell, C., Labet, V., Cadet, J. and Eriksson, L.A. (2007) H-center dot Atom and (OH)-O-center dot Radical Reactions with 5-Methylcytosine. Journal of Physical Chemistry A, 111, 8968-8972.

24 Xerri, B., Morell, C., Grand, A., Cadet, J., Cimino, P. and Barone, V. (2006) Radiation-induced formation of DNA intrastrand crosslinks between thymine and adenine bases: a theoretical approach. Organic & Biomolecular Chemistry, 4, 3986-3992.

25 Morell, C., Grand, A. and Toro-Labbe, A. (2006) Theoretical support for using the Delta f(r) descriptor. Chemical Physics Letters, 425, 342-346.

26 Mazzuca, D., Russo, N., Toscano, M. and Grand, A. (2006) On the interaction of bare and hydrated aluminum ion with nucleic acid bases (U, T, C, A, G) and monophosphate Nucleotides (UMP, dTMP, dCMP, dAMP, dGMP). Journal of Physical Chemistry B, 110, 8815-8824.

27 Martinetto, P., Terech, P., Grand, A., Ramasseul, R., Dooryhee, E. and Anne, M. (2006) Molecular structure of a D-homoandrostanyl steroid derivative: Single crystal and powder diffraction analyses. Journal of Physical Chemistry B, 110, 15127-15133.

28 Marino, T., Toscano, M., Russo, N. and Grand, A. (2006) Structural and electronic characterization of the complexes obtained by the interaction between bare and hydrated firstrow transition-metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) and glycine. Journal of Physical Chemistry B, 110, 24666-24673.

29 Vellas, B., Gauthier, S., Allain, H., Andrieu, S., Aquino, J.P., Berrut, G., Berthel, M., Blanchard, F., Camus, V., Dartigues, J.F., Dubois, B., Forette, F., Franco, A., Gonthier, R., Grand, A., Hervy, M.P., Jeandel, C., Joel, M.E., Jouanny, P., Lebert, F., Michot, P., Montastruc, J.L., Nourhashemi, F., Ousset, P.J., Pariente, J., Rigaud, A.S., Robert, P., Ruault, G., Strubel, D., Touchon, J., Verny, M. and Vetel, J.M. (2005) Consensus statment on severe dementia. Revue Neurologique, 161, 868-877.

30 Morell, C., Grand, A. and Toro-Labbe, A. (2005) New dual descriptor for chemical reactivity. Journal of Physical Chemistry A, 109, 205-212.

31 Uc, V.H., Grand, A. and Vivier-Bunge, A. (2004) Stability and selectivity trends in the addition of atomic radicals to xylenes. Journal of Molecular Structure-Theochem, 684, 171-179.

32 Marino, T., Toscano, M., Russo, N. and Grand, A. (2004) Gas-phase interaction between DNA and RNA bases and copper(II) ion: A density functional study. International Journal of Quantum Chemistry, 98, 347-354.

33 Russo, N., Toscano, M. and Grand, A. (2003) Gas-phase theoretical prediction of the metal affinity of copper(I) ion for DNA and RNA bases. Journal of Mass Spectrometry, 38, 265-270.

34 Russo, N., Toscano, M. and Grand, A. (2003) Gas-phase absolute Ca2+ and Mg2+ affinity for nucleic acid bases. A theoretical determination. Journal of Physical Chemistry A, 107, 11533-11538.

35 Russo, N., Marino, T., Toscano, M., Grand, A. and Leopoldini, M. (2003) A DFT investigation of some bioinorganic systems. Journal of Inorganic Biochemistry, 96, 221-221.

36 Cadet, J., Grand, A., Morell, C., Letelier, J.R., Moncada, J.L. and Toro-Labbe, A. (2003) Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine. Journal of Physical Chemistry A, 107, 5334-5341.

37 Uc, V.H., Hernandez-Laguna, A., Grand, A. and Vivier-Bunge, A. (2002) Isomeric adduct stability in the addition of atomic radicals to toluene: H, O(P-3), F and Cl. Physical Chemistry Chemical Physics, 4, 5730-5738.

38 Russo, N., Sicilia, E., Toscano, M. and Grand, A. (2002) On the interaction between manganese cation (Mn2+) and the nucleic acid bases (T, U, C, A, G) in the gas phase. International Journal of Quantum Chemistry, 90, 903-909.

39 Uc, V.H., Garcia-Cruz, I., Grand, A. and Vivier-Bunge, A. (2001) Theoretical prediction of EPR coupling constants for the determination of the selectivity in the OH addition to toluene. Journal of Physical Chemistry A, 105, 6226-6231.

40 Uc, V.H., Garcia-Cruz, I., Grand, A. and Vivier-Bunge, A. (2001) Theoretical prediction of EPR coupling constants for the determination of the selectivity in the OH addition to toluene. Abstracts of Papers of the American Chemical Society, 221, 487- 487.

41 Russo, N., Toscano, M. and Grand, A. (2001) Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data. Journal of Physical Chemistry B, 105, 4735-4741.

42 Russo, N., Toscano, M. and Grand, A. (2001) Bond energies and attachments sites of sodium and potassium cations to ONA and RNA nucleic acid bases in the gas phase. Journal of the American Chemical Society, 123, 10272-10279.

43 Russo, N., Sicilia, E., Toscano, M. and Grand, A. (2001) Theoretical prediction of nuclear quadrupole coupling constants of DNA and RNA nucleic acid bases. Journal of Molecular Structure, 563, 125-134.

44 Adamo, C., Heitzmann, M., Meilleur, F., Rega, N., Scalmani, G., Grand, A., Cadet, J. and Barone, V. (2001) Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine. Journal of the American Chemical Society, 123, 7113-7117.

45 Russo, N., Toscano, M., Grand, A. and Mineva, T. (2000) Proton affinity and protonation sites of aniline. Energetic behavior and density functional reactivity indices. Journal of Physical Chemistry A, 104, 4017-4021.

46 Russo, N., Toscano, M. and Grand, A. (2000) Theoretical determination of electron affinity and ionization potential of DNA and RNA bases. Journal of Computational Chemistry, 21, 1243-1250.

47 Romero, F.M., Ziessel, R., Bonnet, M., Pontillon, Y., Ressouche, E., Schweizer, J., Delley, B., Grand, A. and Paulsen, C. (2000) Evidence for transmission of ferromagnetic interactions through hydrogen bonds in alkyne-substituted nitroxide radicals: Magnetostructural correlations and polarized neutron diffraction studies. Journal of the American Chemical Society, 122, 1298-1309.

48 Pontillon, Y., Grand, A., Ishida, T., Lelievre-Berna, E., Nogami, T., Ressouche, E. and Schweizer, J. (2000) Spin density of a ferromagnetic TEMPO derivative: polarized neutron investigation and ab initio calculation. Journal of Materials Chemistry, 10, 1539-1546.

Conférences et séminaires (de 2000 à 2012)

1 Spin Densities in Molecular Ferromagnets : Experimental and Theoretical Study. Université de la Calabria, Cosenza, Italie, Mars 2000.

2 Theoretical Determination of Spectroscopic, Conformational and Reactivity Properties in Thymine and Cytosine Derivatives. Université de la Calabria, Cosenza, Italie, Mars 2000.

3 Densités de Spin et Chimie Quantique: Applications au Magnétisme Moléculaire et aux Molécules d'Intérêt Biologique. Université de Dijon, Dijon, France, Mai 2000.

4 Etude Théorique d'Attaques Radicalaires sur les Bases de l'ADN : Comment la Chimie Quantique Peut Aider les Expérimentateurs. Journées d'Etudes de la Chimie sous Rayonnements, JECR. 2000, Houffalize, Belgique, Mai 2000.

5 Les Outils de la Chimie Quantique Appliqués à l'Etude des Propriétés Spectroscopiques et de Réactivité de Dérivés des Bases de l'ADN. Université de Jussieu, Paris VI, Paris, France, Juin 2000.

6 Some Aspects in the Reactivity of DNA Bases : A Theoretical Approach. Université UAM.Iztapalapa, Mexico, Mexique, Novembre 2000.

7 How Quantum Chemistry Can Help Experimentalist : Application to Molecular Ferromagnets and DNA Bases Derivatives. Université UAM. Iztapalapa, Mexico, Mexique, Novembre 2000.

8 How Quantum Chemistry Can Help Experimentalist : Application to Molecular Ferromagnets and DNA Bases Derivatives. Université UNAM, Mexico, Mexique, Novembre 2000.

9 The Use of Spin Density to Study DNA Bases Properties. Université UAM. Iztapalapa, Mexico, Mexique, Novembre 2000.

10. Spectroscopic, Thermodynamic, Reactivity, and Metal Affinity of Some DNA Bases: A Comparison between Experimental and Theoretical Approach. Université de Granada, Espagne, Février 2002

11. Spectroscopic, Thermodynamic, Reactivity, and Metal Affinity of Some DNA Bases: A Comparison between Experimental and Theoretical Approach. Université Catolica "La Pontificia" Santiago du Chili, Chili, Aout 2002

12 The Use of Polarized Neutrons Diffraction and Quantum Chemistry Calculations for a Better Understanding of Spin Densities and Magnetic Interactions in Molecular Ferromagnets. NATO Advanced Studies Institute," Metal-Ligand Interactions in Molecular-, Nano-, Micro-, and Macro- Systems in Complex Environments", Cetraro, Italie, Septembre 2002

13 The quantum Chemistry Tools for Spectroscopic and Reactivity Properties of DNA Bases Derivatives Studies. Université UAM., Iztapalapa, Mexico, Mexique, Juin 2003.

14 Spin Densities in Molecular Ferromagnets : Experimental and Theoretical Study CINVESTAV, Mexico, Mexique, Juin 2003.

15 Metal affinity, Spectroscopic and Reactivity of Modified DNA Bases by Quantum Chemistry Calculations. Université Frédérico II, Naples, Italie, Décembre 2003

16 Polarized neutrons Diffraction and Quantum Chemistry : A Good Association for Molecular Ferromagnets Studies. Institut Mexicain du Pétrole, Mexico, Mexique, Juillet 2004.

17 Tandem Lesions Adenine-Thymine : A Theoretical Study Université UAM., Iztapalapa, Mexico, Mexique, Juillet 2004.

18 Pontage Interbases dans 1"ADN : Etude Théorique. XXX Congresso International de Quimicos Teoricos de expressao Latina Porto, Portugal, Septembre 2004

19 Theoretical Prediction of Some Metal Ion Affinity for DNA and RNA Bases. Theoretical Biophysics Symposium, Örebro, Suède, Juin 2005.

20 Theoretical Study of a New Class of DNA Bases Lesions: IntraStrand Bridging Lesions. Université Frédérico II, Naples, Italie, Avril 2006

21 A New Reactivity and Selectivity Descriptor: Theoretical Study and Applications to Some Organic Reactions. VI Congrès Natinal du groupe interdivisionnaire de Chimie Computetionnelle de la Société Chimique Italienne. Venise, Italie, Décembre 2006

22 A New Reactivity and Selectivity Descriptor: Theoretical Study and Applications to Some Organic Reactions. CSIC; Granada, Espagne, Février 2007

23 New Reactivity-Selectivity Descriptor. Applications to Some Organic Reactions. Theoretical Biophysics Symposium, Cetraro, Italie, Juin 2007

24 The Cytosine deamination: A Theoretical Study. Université Catolica "La Pontificia" Santiago du Chili, Chili, 22 Août 2007

25 Interbases bridging in Intrastrand DNA. Université de Corrientes, Corrientes (cap), Argentine,5 Mai 2008

26 A New Reactivity and Selectivity Descriptor: Theoretical Study and Applications to Some Organic Reactions. Université de Corrientes, Corrientes (cap), Argentine, 6 Mai 2008

27 Best Insights in Chemical Reaction using Conceptual DFT Tools. Université de Corrientes, Corrientes (cap), Argentine, 7 Mai 2008.

28 The Cytosine deamination: A Theoretical Study. Université de Corrientes, Corrientes (cap),Argentine, 8 Mai 2008

29 Recent Results in Quantum Chemistry at LAN Laboratory. Université UAM. Iztapalapa, Mexico, Mexique, 17 Décembre 2009

30 The Cytosine deamination: A Theoretical Study. RED de Quimica Teorica para Medio Ambiente y Salud. Cetro, Italie,27 Juin 2010.

31 Theoretical Study of Some DNA Damages. Université Pedro de Valdivia, Santiago, Chili, 18Avril 2011

32 Estudio de un Mecanismo de reacion con Herramienta de la Quimica Cuentica Université de Grenade, Espagne, 15 Février 2012

33 How the theoretical Chemistry can help the Experimental Chemistry (I). Université Pedro de Valdivia, Antofagasta, Chili, 25 Avril 2012

34 How the theoretical Chemistry can help the Experimental Chemistry (II). Université Pedro de Valdivia, Antofagasta, Chili, 26 Avril 2012

35 Cytosine! What Else? Université Catolica "La Pontificia" Santiago du Chili, Chili,4 Mai 2012