Search - Université Toulouse III

	1 2 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page Merci d'indiquer la raison de votre demande o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM
	hal-01483785v1 Journal articles 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-01806660v1 Journal articles 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-02146428v1 Journal articles Sabine Abb, Nathalie Tarrat, Juan Cortés, Bohdan Andriyevsky, Ludger Harnau et al. Carbohydrate Self-Assembly at Surfaces: STM Imaging of Sucrose Conformation and Ordering on Cu(100) Angewandte Chemie International Edition, Wiley-VCH Verlag, 2019, 58 (25), pp.8336-8340. ⟨10.1002/anie.201901340⟩
	hal-01755309v1 Journal articles 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-01755491v1 Journal articles 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), pp.046501. ⟨10.1088/2053-1591/3/4/046501⟩
	hal-03042517v1 Journal articles Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals Adsorption - Journal of the International Adsorption Society, Springer Verlag, 2020, 26 (4), pp.579-586. ⟨10.1007/s10450-020-00232-5⟩
	hal-00967288v1 Journal articles Nathalie Tarrat, Manuel F. 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-02326835v1 Journal articles Jean-Marc Escudier, Corinne Payrastre, Béatrice Gerland, Nathalie Tarrat. Convertible and conformationally constrained nucleic acids (C 2 NAs) Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2019, 17 (26), pp.6386-6397. ⟨10.1039/C9OB01150A⟩
	hal-01754887v1 Journal articles 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-01755340v1 Journal articles 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-01755288v1 Journal articles 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-01755334v1 Journal articles 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-01754877v1 Journal articles 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-01268410v1 Journal articles 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-00950346v1 Journal articles 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-00952031v1 Journal articles 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-01392312v1 Journal articles 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-01779774v1 Journal articles 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-00951616v1 Journal articles 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, Wiley-VCH Verlag, 2008, 14 (7), pp.2093-2099. ⟨10.1002/chem.200701511⟩
	hal-01755341v1 Journal articles 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), pp.015009. ⟨10.1088/0965-0393/21/1/015009⟩
	hal-01919052v1 Journal articles Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics Materialia, 2018, 4, pp.297. ⟨10.1016/j.mtla.2018.09.036⟩
	hal-01755320v1 Journal articles 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-01529346v1 Journal articles 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-02922362v1 Journal articles Quentin Martinet, Alice Berthelot, Adrien Girard, Baira Donoeva, Clothilde Comby-Zerbino et al. Performances of the Lamb Model to Describe the Vibrations of Gold Quantum-Sized Clusters Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (35), pp.19324-19332. ⟨10.1021/acs.jpcc.0c04722⟩
	hal-01608248v1 Journal articles 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 (1), pp.15828. ⟨10.1038/ncomms15828⟩
	hal-02370437v1 Journal articles Sabine Abb, Nathalie Tarrat, Juan Cortés, Bohdan Andriyevsky, Ludger Harnau et al. Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100) RSC Advances, Royal Society of Chemistry, 2019, 9 (61), pp.35813-35819. ⟨10.1039/C9RA06764G⟩
	hal-01847474v1 Journal articles 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), pp.303001. ⟨10.1088/1361-648X/aacd6c⟩
	hal-01755480v1 Journal articles 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-01755496v1 Journal articles 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-01426616v1 Journal articles 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
	1 2 Suivant Dernière	Relevance Author A→Z Author Z→A Title A→Z Title Z→A Date de publication croissante Date de publication décroissante Date de dépôt croissante Date de dépôt décroissante 30 results per page 50 results per page 100 results per page o Export XML-TEI BibTeX EndNote CSV PDF RTF Advanced export... Syndicated feeds RSS ATOM

hal-01483785v1 Journal articles
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-01806660v1 Journal articles
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-02146428v1 Journal articles
Sabine Abb, Nathalie Tarrat, Juan Cortés, Bohdan Andriyevsky, Ludger Harnau et al. Carbohydrate Self-Assembly at Surfaces: STM Imaging of Sucrose Conformation and Ordering on Cu(100)
Angewandte Chemie International Edition, Wiley-VCH Verlag, 2019, 58 (25), pp.8336-8340. ⟨10.1002/anie.201901340⟩

hal-01755309v1 Journal articles
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-01755491v1 Journal articles
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), pp.046501. ⟨10.1088/2053-1591/3/4/046501⟩

hal-03042517v1 Journal articles
Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals
Adsorption - Journal of the International Adsorption Society, Springer Verlag, 2020, 26 (4), pp.579-586. ⟨10.1007/s10450-020-00232-5⟩

hal-00967288v1 Journal articles
Nathalie Tarrat, Manuel F. 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-02326835v1 Journal articles
Jean-Marc Escudier, Corinne Payrastre, Béatrice Gerland, Nathalie Tarrat. Convertible and conformationally constrained nucleic acids (C 2 NAs)
Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2019, 17 (26), pp.6386-6397. ⟨10.1039/C9OB01150A⟩

hal-01754887v1 Journal articles
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-01755340v1 Journal articles
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-01755288v1 Journal articles
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-01755334v1 Journal articles
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-01754877v1 Journal articles
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-01268410v1 Journal articles
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-00950346v1 Journal articles
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-00952031v1 Journal articles
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-01392312v1 Journal articles
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-01779774v1 Journal articles
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-00951616v1 Journal articles
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, Wiley-VCH Verlag, 2008, 14 (7), pp.2093-2099. ⟨10.1002/chem.200701511⟩

hal-01755341v1 Journal articles
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), pp.015009. ⟨10.1088/0965-0393/21/1/015009⟩

hal-01919052v1 Journal articles
Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics
Materialia, 2018, 4, pp.297. ⟨10.1016/j.mtla.2018.09.036⟩

hal-01755320v1 Journal articles
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-01529346v1 Journal articles
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-02922362v1 Journal articles
Quentin Martinet, Alice Berthelot, Adrien Girard, Baira Donoeva, Clothilde Comby-Zerbino et al. Performances of the Lamb Model to Describe the Vibrations of Gold Quantum-Sized Clusters
Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (35), pp.19324-19332. ⟨10.1021/acs.jpcc.0c04722⟩

hal-01608248v1 Journal articles
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 (1), pp.15828. ⟨10.1038/ncomms15828⟩

hal-02370437v1 Journal articles
Sabine Abb, Nathalie Tarrat, Juan Cortés, Bohdan Andriyevsky, Ludger Harnau et al. Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100)
RSC Advances, Royal Society of Chemistry, 2019, 9 (61), pp.35813-35819. ⟨10.1039/C9RA06764G⟩

hal-01847474v1 Journal articles
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), pp.303001. ⟨10.1088/1361-648X/aacd6c⟩

hal-01755480v1 Journal articles
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-01755496v1 Journal articles
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-01426616v1 Journal articles
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

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