Centre d’Élaboration de Matériaux et d’Etudes Structurales (UPR 8011)

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Nathalie TARRAT

CNRS Research Scientist

Contact :

e-mail : nathalie.tarrat chez cemes.fr

Tel : (+33) 5 67 52 43 47

Groupe SINanO - Surfaces, Interfaces et Nano-Objets

Centre d’Elaboration de Matériaux et d’Etudes Structurales

29 rue Jeanne Marvig - 31055 Toulouse - FRANCE


Interaction between bio-organic molecules

& coinage metal nanoparticles

Atomic-scale numerical simulations


----------- PUBLICATIONS -----------

"Density-Functional Tight-Binding Approach for Metal Clusters, Surfaces and Bulk : Application to Silver and Gold" J. Cuny, N. Tarrat, F. Spiegelman, A. Huguenot, M. Rapacioli, to be submitted to Journal of Physics : Condensed Matter.

"Au147  nanoparticles : ordered or amorphous ?" N. Tarrat ,M. Rapacioli and F. Spiegelman, submitted to J. Chem. Phys, under revision.

"Melting of the Au20 gold cluster : does charge matter ?M. Rapacioli,N. Tarrat and F. Spiegelman, submitted to J. Phys. Chem. A, under revision.

"Surface-charge dependent orientation of water at the interface of a gold electrode : a cluster study"G. Fazio, G. Seifert, M. Rapacioli, N. Tarrat and J-O. Joswig, Zeitschrift für Physikalische Chemie, in press

" Adsorption of Iron TetraPhenyl Porphyrin on (111) surface of coinage metals : A Density Functional Theory study " H. Tang, N. Tarrat, V. Langlais and Y. Wang, Beilstein J. Nanotechnol. 2017, 8, 2484. Publisher’s PDF

"Construction of a synthetic metabolic pathway for biosynthesis of the non-natural methionine precursor 2,4-dihydroxybutyric acid" T. Walther, C. M. Topham, R. Irague, C. Auriol, A. Baylac, H. Cordier, C. Dressaire, L. Lozano-Huguet, N. Tarrat, N. Martineau, M. Stodel, Y. Malbert, M. Maestracci, R. Huet, I. André, M. Remaud-Siméon and J. M. François, Nature Comm., 2017, 8,15828. Publisher’s PDF

"Global Optimization of neutral and charged 20- and 55-atom Silver and Gold Clusters at the DFTB level" N. Tarrat, M. Rapacioli, J. Cuny, J. Morillo, J-L Heully and F. Spiegelman, Comp. Theor. Chem., 2017, 1107,102. Publisher’s PDF

"Theoretical Study of the atrazine pesticide interaction with pyrophyllite and Ca2+-Montmorillonite clay surfaces" B. Belzunces, S. Hoyau, M. Benoit, N. Tarrat, F. Bessac, J. Comput. Chem., 2017, 38,133. Publisher’s PDF

"Magnetism and Morphology in Faceted B2-ordered FeRh Nanoparticles" M. Liu, P. Benzo, H. Tang, M. Castiella, B. Warot-Fonrose, N. Tarrat, C. Gatel, M. Respaud, J. Morillo and M-J. Casanove, Europhys. Lett., 2016, 116, 27006. Publisher’s PDF

"Benchmarking DFTB for silver and gold materials : from small clusters to bulk" L. Oliveira, N. Tarrat, J. Cuny, J. Morillo, D. Lemoine, F. Spiegelman and M. Rapacioli, J. Phys. Chem. A, 2016, 120, 8469. Publisher’s PDF

"Effect of van der Waals corrections on DFT-computed metallic surface properties" F. Chiter, V-B. Nguyen, N. Tarrat, M. Benoit, C. Dufaure and H. Tang, Mater. Res. Express, 2016, 3, 046501. Publisher’s PDF

"Adsorption energy of small molecules on core-shell Fe@Au nanoparticles : tuning by shell thickness" M. Benoit, N. Tarrat and J. Morillo, Phys. Chem. Chem. Phys., 2016, 18, 9112. Publisher’s PDF

"Controlled synthesis of core-shell Fe@Au faceted Nanoparticles" P. Benzo, M. Benoit, N. Tarrat, C. Langlois, R. Arenal, B. Pécassou, A. Le Priol, N. Combe, A. Ponchet, M-J. Casanove, IEEE Nanotechnology Materials and Devices Conference, 2016, Proceeding Paper.

"Chemo-enzymatic synthesis of Shigella flexneri–specific oligosaccharides using disaccharides as transglucosylase acceptor substrates" S. Salamone, C. Guerreiro, E. Cambon, J. M. Hargreaves, N. Tarrat, M. Remaud-Siméon, I. André and L. A. Mulard, J. Org. Chem. 2015, 80, 11237. Publisher’s PDF

"The gold/ampicillin interface at the atomic scale" N. Tarrat, M. Benoit, M. Giraud, A. Ponchet and M-J. Casanove, Nanoscale 2015, 7, 14515. Publisher’s PDF

“Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures” N. Tarrat, M. Benoit, D. Caillard, L. Ventelon, N. Combe and J. Morillo, Modelling Simulation Mater. Sci. Eng. 2014, 22, 055016. Publisher’s PDF

“Density Functional Theory investigation of the titanium -surfaces and stacking faults” M. Benoit, N. Tarrat and J. Morillo, Modelling Simulation Mater. Sci. Eng. 2013, 21, 015009. Publisher’s PDF

"Adaptive Smith-Waterman Residue Match Seeding for Protein Structural Alignment" C. M. Topham, M. Rouquier, N. Tarrat and I. André, Proteins 2013, 81, 1823. Publisher’s PDF

“Dioxaphosphorinane-Constrained Nucleic Acid dinucleotides as tools for structural tuning of nucleic acids” - Review Article D-A. Catana, B-L. Renard, M. Maturano, C. Payrastre, N. Tarrat and J-M. Escudier, Journal of Nucleic Acids, vol. 2012, Article ID 215876, 17 pages, 2012. doi:10.1155/2012/215876. Publisher’s PDF

“Synthesis and Structural Study of Ribo-Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides (RIBO-D-CNA)” M. Maturano, D-A. Catana, P. Lavedan, N. Tarrat, N.Saffon, C. Payrastre and J-M. Escudier, Eur. J. Org. Chem, 2012, 721. Publisher’s PDF

“Synthesis of Phostone-Constrained Nucleic Acid (P-CNA) through intramolecular Arbuzov’s reaction” D-A. Catana, M. Maturano, C. Payrastre, P. Lavedan, N. Tarrat and J-M. Escudier, Eur. J. Org. Chem., 2011, 34, 6857. Publisher’s PDF

-D-CNA featuring canonical and noncanonical torsional angles behaviours within oligonucleotides” A. Boissonnet, C. Dupouy, P. Millard, M.-P. Durrieu, N. Tarrat and J.-M. Escudier, New J. Chem, 2011, 35, 1528. Publisher’s PDF

“Alkaline Hydrolysis of Phosphate Triesters in Solution : Stepwise or Concerted ? A Theoretical Study” N. Tarrat, J. Molec. Structure, 2010, 941, 56. Publisher’s PDF

“Core structure of screw dislocations in hcp Ti : an ab initio DFT Study” N. Tarrat, M. Benoit and J. Morillo, Int. J. Mat. Res., 2009, 100, 329. Publisher’s PDF

-D-CNA induced rigidity within oligonucleotide” C. Dupouy, N. Iché-Tarrat, M-P. Durrieu, A. Vigroux and J-M. Escudier, Org. Biomol. Chem, 2008, 6, 2849. Publisher’s PDF

“Examining the Performance of DFT Methods in Actinide Chemistry : does Core Size Matter for a Pseudopotential ?” N. Iché-Tarrat and C. J. Marsden, J. Phys. Chem. A, 2008, 112, 7632. Publisher’s PDF

“Theoretical Study of Specific Hydrogen Bonding Effects on the Bridging P-OR Bond Strength of Phosphate Monoester Dianions” N. Iché-Tarrat, J-C. Barthelat and A.Vigroux, J. Phys. Chem. B, 2008, 112, 3217. Publisher’s PDF

“Linear Uranium Complexes X2UL5 with L=cyanide, isocyanate : A DFT evidence for similarities between Uranyl derivatives (X=O) and Uranocenes (X=Cp)” N. Iché-Tarrat, N. Barros, C.J. Marsden and L. Maron, Chem. Eur. J., 2008, 14, 2093. Publisher’s PDF

“Theoretical Evaluation of the Substrate-Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions” N. Iché-Tarrat, M. Ruiz-Lopez, J-C. Barthelat and A. Vigroux, Chem. Eur. J. - Very Important Paper, 2007, 13, 3617. Publisher’s PDF

“Watson-Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled and Torsion Angles (-D-CNA)” C. Dupouy, N. Iché-Tarrat, M-P. Durrieu, F. Rodriguez, J-M. Escudier and A. Vigroux, Angew. Chem. Int. Ed., 2006, 45, 3623. Publisher’s PDF

“Theoretical Studies of the Hydroxide-Catalyzed P-O Cleavage Reactions of Neutral Phosphate Triesters and Diesters in Aqueous Solution : Examination of the Changes Induced by H/Me Substitution” N. Iché-Tarrat, J-C. Barthelat, D. Rinaldi and A. Vigroux, J. Phys. Chem. B, 2005, 109, 22570. Publisher’s PDF