Nombre de documents

32

Nathalie Tarrat


Article dans une revue31 documents

  • Mathias Rapacioli, Nathalie Tarrat, Fernand Spiegelman. Melting of the Au 20 Gold Cluster: Does Charge Matter?. Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (16), pp.4092 - 4098. 〈10.1021/acs.jpca.7b12522〉. 〈hal-01779774〉
  • Jérôme Cuny, Nathalie Tarrat, Fernand Spiegelman, Arthur Huguenot, Mathias Rapacioli. Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold. Journal of Physics: Condensed Matter, IOP Publishing, 2018, 30 (30), 〈10.1088/1361-648X/aacd6c〉. 〈hal-01847474〉
  • Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics. Acta Materialia, Elsevier, 2018, 〈10.1016/j.mtla.2018.09.036〉. 〈hal-01919052〉
  • Nathalie Tarrat, Mathias Rapacioli, Fernand Spiegelman. Au 147 nanoparticles: Ordered or amorphous?. Journal of Chemical Physics, American Institute of Physics, 2018, 148 (20), pp.204308. 〈10.1063/1.5021785〉. 〈hal-01806660〉
  • Gianluca Fazio, Gotthard Seifert, Mathias Rapacioli, Nathalie Tarrat, Jan-Ole Joswig. Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study. Zeitschrift für Physikalische Chemie, Oldenbourg Verlag, 2018, 232 (9-11), pp.1583 - 1592. 〈10.1515/zpch-2018-1136〉. 〈hal-01872315〉
  • Nathalie Tarrat, Mathias Rapacioli, Jérôme Cuny, Joseph Morillo, Jean-Louis Heully, et al.. Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level. Computational and Theoretical Chemistry, Elsevier, 2017, 1107, pp.102-114. 〈10.1016/j.comptc.2017.01.022〉. 〈hal-01529346〉
  • Bastien Belzunces, Sophie Hoyau, Magali Benoit, Nathalie Tarrat, Fabienne Bessac. Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces. Journal of Computational Chemistry, Wiley, 2017, 38 (3), pp.133-143. 〈10.1002/jcc.24530〉. 〈hal-01483785〉
  • Hao Tang, Nathalie Tarrat, Véronique Langlais, Yongfeng Wang. Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study. Beilstein Journal of Nanotechnology, Karlsruhe Institute of Technology., 2017, 8, pp.2484 - 2491. 〈10.3762/bjnano.8.248〉. 〈hal-01755496〉
  • Thomas Walther, Christopher Topham, Romain Irague, Clément Auriol, Audrey Baylac, et al.. Construction of a synthetic metabolic pathway for biosynthesis of the non-natural methionine precursor 2,4-dihydroxybutyric acid. Nature Communications, Nature Publishing Group, 2017, 8, 12 p. 〈10.1038/ncomms15828〉. 〈hal-01608248〉
  • Miao Liu, Patrizio Benzo, Hao Tang, Marion Castiella, Bénédicte Warot-Fonrose, et al.. Magnetism and Morphology in Faceted B2-ordered FeRh Nanoparticles. EPL - Europhysics Letters, European Physical Society/EDP Sciences/Società Italiana di Fisica/IOP Publishing, 2016, 116 (2), pp.27006. 〈http://dx.doi.org/10.1209/0295-5075/116/27006〉. 〈hal-01426616〉
  • Magali Benoit, Nathalie Tarrat, Joseph Morillo. Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (13), pp.9112 - 9123. 〈10.1039/C5CP06258F〉. 〈hal-01755480〉
  • Luiz Oliveira, Nathalie Tarrat, Jérôme Cuny, Joseph Morillo, Didier Lemoine, et al.. Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk. Journal of Physical Chemistry A, American Chemical Society, 2016, 120 (42), pp.8469-8483. 〈10.1021/acs.jpca.6b09292〉. 〈hal-01392312〉
  • Fatah Chiter, Van Bac Nguyen, Nathalie Tarrat, Magali Benoit, Hao Tang, et al.. Effect of van der Waals corrections on DFT-computed metallic surface properties. Materials Research Express, IOP Publishing Ltd, 2016, 3 (4), 〈10.1088/2053-1591/3/4/046501〉. 〈hal-01755491〉
  • Stéphane Salamone, Catherine Guerreiro, Emmanuelle Cambon, Jason Hargreaves, Nathalie Tarrat, et al.. Investigation on the Synthesis of Shigella flexneri Specific Oligosaccharides Using Disaccharides as Potential Transglucosylase Acceptor Substrates. Journal of Organic Chemistry, American Chemical Society, 2015, 80 (22), pp.11237 - 11257. 〈10.1021/acs.joc.5b01407〉. 〈hal-01755483〉
  • Nathalie Tarrat, Magali Benoit, Manon Giraud, Anne Ponchet, Marie-José Casanove. The gold/ampicillin interface at the atomic scale. Nanoscale, Royal Society of Chemistry, 2015, 7 (34), pp.14515 - 14524. 〈10.1039/C5NR03318G〉. 〈hal-01755415〉
  • Nathalie Tarrat, Magali Benoit, Daniel Caillard, Lisa Ventelon, Nicolas Combe, et al.. Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures. Modelling and Simulation in Materials Science and Engineering, 2014, 22 (5), 〈10.1088/0965-0393/22/5/055016〉. 〈hal-01726242〉
  • Christopher Topham, Mickael Rouquier, Nathalie Tarrat, Isabelle Andre. Adaptive Smith-Waterman residue match seeding for protein structural alignment. Proteins - Structure, Function and Bioinformatics, Wiley, 2013, 81 (10), pp.1823 - 1839. 〈10.1002/prot.24327〉. 〈hal-01268303〉
  • Magali Benoit, Nathalie Tarrat, Joseph Morillo. Density functional theory investigations of titanium γ -surfaces and stacking faults. Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2013, 21 (1), 〈10.1088/0965-0393/21/1/015009〉. 〈hal-01755341〉
  • Marie Maturano, Dan-Andrei Catana, Pierre Lavedan, Nathalie Tarrat, Nathalie Saffon, et al.. Synthesis and Structural Study of ribo-Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides (ribo-a,ss-D-CNA). European Journal of Organic Chemistry, Wiley-VCH Verlag, 2012, pp.721 - 730. 〈10.1002/ejoc.201101353〉. 〈hal-01268410〉
  • Dan-Andrei Catana, Brice-Loïc Renard, Marie Maturano, Corinne Payrastre, Nathalie Tarrat, et al.. Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides as Tools for Structural Tuning of Nucleic Acids. Journal of Nucleic Acids , Hindawi Publishing Corporation, 2012, 2012, pp.1 - 17. 〈10.1155/2012/215876〉. 〈hal-01755340〉
  • Dan-Andrei Catana, Marie Maturano, Corinne Payrastre, Pierre Lavedan, Nathalie Tarrat, et al.. Synthesis of Phostone-Constrained Nucleic Acid (P-CNA) Dinucleotides Through Intramolecular Arbuzov's Reaction. European Journal of Organic Chemistry, Wiley-VCH Verlag, 2011, 2011 (34), pp.6857 - 6863. 〈10.1002/ejoc.201101061〉. 〈hal-01755334〉
  • Arnaud Boissonnet, Christelle Dupouy, Pierre Millard, Marie-Pierre Durrieu, Nathalie Tarrat, et al.. α,β-D-CNA featuring canonical and noncanonical α/β torsional angles behaviours within oligonucleotides. New Journal of Chemistry, Royal Society of Chemistry, 2011, 35 (7), 〈10.1039/C1NJ20086K〉. 〈hal-01755328〉
  • Nathalie Tarrat. Alkaline hydrolysis of phosphate triesters in solution: Stepwise or concerted? A theoretical study. Journal of Molecular Structure: THEOCHEM, Elsevier, 2010, 941 (1-3), pp.56 - 60. 〈10.1016/j.theochem.2009.11.001〉. 〈hal-01755320〉
  • Nathalie Tarrat, Magali Benoit, Joseph Morillo. Core structure of screw dislocations in hcp Ti: an ab initio DFT study. International Journal of Materials Research, Carl Hanser Verlag GmbH & Co, 2009, 100 (3), pp.329 - 332. 〈10.3139/146.110055〉. 〈hal-01755309〉
  • Christelle Dupouy, Nathalie Tarrat, Marie-Pierre Durrieu, Alain Vigroux, Jean-Marc Escudier. α,β-D-CNA induced rigidity within oligonucleotides. Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2008, 6 (16), 〈10.1039/B809775E〉. 〈hal-01755288〉
  • Nathalie Tarrat, Colin Marsden. Examining the Performance of DFT Methods in Uranium chemistry : does Core Size Matter for a Pseudopotential ?. Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (33), pp.7632-7642. 〈10.1021/jp801124u〉. 〈hal-00952031〉
  • Nathalie Tarrat, Barros Noémi, Colin Marsden, Laurent Maron. Linear Uranium Complexes X2UL5 with L=Cyanide, Isocyanate: DFT Evidence for Similarities between Uranyl (X=O) and Uranocene (X=Cp) Derivatives. Chemistry A European Journal, 2008, 14 (7), pp.2093-2099. 〈10.1002/chem.200701511〉. 〈hal-00951616〉
  • Nathalie Tarrat, Jean-Claude Barthelat, Alain Vigroux. Theoretical Study of Specific Hydrogen-Bonding Effects on the Bridging P−OR Bond Strength of Phosphate Monoester Dianions. Journal of Physical Chemistry B, American Chemical Society, 2008, 112 (10), pp.3217-3221. 〈10.1021/jp710945w〉. 〈hal-00950346〉
  • Nathalie Tarrat, Manuel Ruiz-Lopez, Jean-Claude Barthelat, Alain Vigroux. Theoretical Evaluation of the Substrate-Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions. Chemistry - A European Journal, Wiley-VCH Verlag, 2007, 13 (13), pp.3617-3629. 〈10.1002/chem.200601458〉. 〈hal-00967288〉
  • Christelle Dupouy, Nathalie Tarrat, Marie-Pierre Durrieu, Frédéric Rodriguez, Jean-Marc Escudier, et al.. Watson–Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled α and β Torsion Angles (α,β-D-CNAs). Angewandte Chemie International Edition, Wiley-VCH Verlag, 2006, 45 (22), pp.3623 - 3627. 〈10.1002/anie.200504475〉. 〈hal-01754887〉
  • Nathalie Tarrat, Jean-Claude Barthelat, Daniel Rinaldi, Alain Vigroux. 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. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (47), pp.22570 - 22580. 〈10.1021/jp0550558〉. 〈hal-01754877〉

Communication dans un congrès1 document

  • Patrizio Benzo, Magali Benoit, Nathalie Tarrat, C. Langlois, R. Arenal, et al.. Controlled synthesis of core-shell Fe@Au faceted nanoparticles. 2016 IEEE Nanotechnology Materials and Devices Conference (NMDC), Oct 2016, Toulouse, France. IEEE, 〈10.1109/NMDC.2016.7777160〉. 〈hal-01755488〉