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Evidence and origin of anomalous diffusion of Ag + ion in amorphous silica: a molecular dynamics study with neural network interatomic potentials
Salomé Trillot
,
Nathalie Tarrat
,
Nicolas Combe
,
Patrizio Benzo
,
Caroline Bonafos
et al.
The Journal of Chemical Physics, In press, Special Issue ”Molecular Dynamics, Methods and Applications 60 Years after Rahman”
Article dans une revue
hal-04973509
v1
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Competition between ordered morphologies of functionalized silver nanoparticles elucidated by a joint experimental and multiscale theoretical study
David Loffreda
,
Nathalie Tarrat
,
Corinne Lacaze-Dufaure
,
Franck Rabilloud
,
Katia Fajerwerg
et al.
Article dans une revue
hal-04967280
v1
|
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Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates
Valentin Milia
,
Nathalie Tarrat
,
Christophe Zanon
,
Juan Cortés
,
Mathias Rapacioli
Article dans une revue
hal-04517230
v1
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Elaboration of a neural-network interatomic potential for silica glass and melt
Salomé Trillot
,
Julien Lam
,
Simona Ispas
,
Akshay Krishna Ammothum Kandy
,
Mark Tuckerman
et al.
Article dans une revue
hal-04489381
v1
|
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Dependence of lactose adsorption on the exposed crystal facets of metals: a comparative study of gold, silver and copper
Nathalie Tarrat
,
J. Christian Schön
,
Juan Cortés
Article dans une revue
hal-04664324
v1
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DFTB approach to multiply charged Aunq+ clusters
Nathalie Tarrat
,
Mathias Rapacioli
,
Bishal Poudel
,
Fernand Spiegelman
Journal of Innovative Materials in Extreme Conditions, 2024, 5 (2), pp.106
Article dans une revue
hal-04736986
v1
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DFTB approach to multiply charged Aunq+ clusters
Nathalie Tarrat
,
Mathias Rapacioli
,
Bishal Poudel
,
Fernand Spiegelman
Journal of Innovative Materials in Extreme Conditions, 2024, 5 (2), pp.115
Article dans une revue
hal-04737008
v1
|
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Morphological Sensitivity of Silver Nanoparticles to Environment
Nathalie Tarrat
,
David Loffreda
Article dans une revue
hal-04178560
v1
|
|
Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors
Juan Esteban Montoya Cardona
,
Antoine Salichon
,
Nathalie Tarrat
,
Emilie Gaudry
,
David Loffreda
Article dans une revue
hal-04245124
v1
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Influence of air exposure on structural isomers of silver nanoparticles
Jerome Vernieres
,
Nathalie Tarrat
,
Sean Lethbridge
,
Erica Watchorn-Rokutan
,
Thomas Slater
et al.
Article dans une revue
hal-04178568
v1
|
|
IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules
William Margerit
,
Antoine Charpentier
,
Cathy Maugis-Rabusseau
,
Johann Christian Schön
,
Nathalie Tarrat
et al.
Article dans une revue
hal-04247201
v1
|
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Morphology and symmetry driven by lattice accommodation in polycrystalline bcc-fcc core-shell metallic nanoparticles
Anne Ponchet
,
Nathalie Tarrat
,
Teresa Hungria
,
Magali Benoit
,
Marie-José Casanove
et al.
Article dans une revue
hal-04294073
v1
|
|
Low-Energy Transformation Pathways between Naphthalene Isomers
Grégoire Salomon
,
Nathalie Tarrat
,
Johann Christian Schön
,
Mathias Rapacioli
Article dans une revue
hal-04206817
v1
|
|
Silica-induced electron loss of silver nanoparticles
Magali Benoit
,
Joël Puibasset
,
Caroline Bonafos
,
Nathalie Tarrat
Article dans une revue
hal-03738480
v1
|
|
Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation
Bohdan Andriyevsky
,
Nathalie Tarrat
,
Juan Cortés
,
Johann Christian Schön
Article dans une revue
hal-03817247
v1
|
|
Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene
Mathias Rapacioli
,
Nathalie Tarrat
Article dans une revue
hal-03681079
v1
|
|
Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses
Corinne Lacaze-Dufaure
,
Yann Bulteau
,
Nathalie Tarrat
,
David Loffreda
,
Pierre Fau
et al.
Article dans une revue
hal-03656554
v1
|
|
Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au−20
Mathias Rapacioli
,
J. Christian Schön
,
Nathalie Tarrat
Article dans une revue
hal-03368122
v1
|
|
Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles
David Loffreda
,
Dawn M Foster
,
Richard E Palmer
,
Nathalie Tarrat
Article dans une revue
hal-03414147
v1
|
|
The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics
Caroline Bonafos
,
Maxime Bayle
,
Patrizio Benzo
,
Alessandro Pugliara
,
Kremena Makasheva
et al.
Article dans une revue
hal-02553623
v1
|
|
8-Hydroxyquinoline complexes (Alq3) on Al(111): atomic scale structure, energetics and charge distribution
Yann Bulteau
,
Nathalie Tarrat
,
Nadine Pébère
,
Corinne Lacaze-Dufaure
Article dans une revue
hal-03033595
v2
|
|
Density-functional tight-binding: basic concepts and applications to molecules and clusters
Fernand Spiegelman
,
Nathalie Tarrat
,
Jérôme Cuny
,
Léo Dontot
,
Evgeny Posenitskiy
et al.
Article dans une revue
hal-04737151
v2
|
|
Equilibrium shape of core(Fe)–shell(Au) nanoparticles as a function of the metals volume ratio
Anne Ponchet
,
Ségolène Combettes
,
Patrizio Benzo
,
Nathalie Tarrat
,
Marie-José Casanove
et al.
Article dans une revue
hal-02913274
v2
|
|
Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals
Xavier Fenouillet
,
Magali Benoit
,
Nathalie Tarrat
Article dans une revue
hal-03042517
v1
|
|
Performances of the Lamb Model to Describe the Vibrations of Gold Quantum-Sized Clusters
Quentin Martinet
,
Alice Berthelot
,
Adrien Girard
,
Baira Donoeva
,
Clothilde Comby-Zerbino
et al.
Article dans une revue
hal-02922362
v1
|
|
Carbohydrate Self-Assembly at Surfaces: STM Imaging of Sucrose Conformation and Ordering on Cu(100)
Sabine Abb
,
Nathalie Tarrat
,
Juan Cortés
,
Bohdan Andriyevsky
,
Ludger Harnau
et al.
Article dans une revue
hal-02146428
v1
|
|
Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO 2 : Implications for Ag + Release
Hilal Balout
,
Nathalie Tarrat
,
Joël Puibasset
,
Simona Ispas
,
Caroline Bonafos
et al.
Article dans une revue
hal-02381450
v1
|
|
Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases
Mathias Rapacioli
,
Fernand Spiegelman
,
Nathalie Tarrat
Article dans une revue
hal-02326863
v1
|
|
Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100)
Sabine Abb
,
Nathalie Tarrat
,
Juan Cortés
,
Bohdan Andriyevsky
,
Ludger Harnau
et al.
Article dans une revue
hal-02370437
v1
|
|
Convertible and conformationally constrained nucleic acids (C 2 NAs)
Jean-Marc Escudier
,
Corinne Payrastre
,
Béatrice Gerland
,
Nathalie Tarrat
Article dans une revue
hal-02326835
v1
|
|
Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study
Gianluca Fazio
,
Gotthard Seifert
,
Mathias Rapacioli
,
Nathalie Tarrat
,
Jan-Ole Joswig
Article dans une revue
hal-01872315
v1
|
|
Au 147 nanoparticles: Ordered or amorphous?
Nathalie Tarrat
,
Mathias Rapacioli
,
Fernand Spiegelman
Article dans une revue
hal-01806660
v1
|
|
Melting of the Au 20 Gold Cluster: Does Charge Matter?
Mathias Rapacioli
,
Nathalie Tarrat
,
Fernand Spiegelman
Article dans une revue
hal-01779774
v1
|
|
On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics
Xavier Fenouillet
,
Magali Benoit
,
Nathalie Tarrat
Article dans une revue
hal-01919052
v1
|
|
Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold
Jérôme Cuny
,
Nathalie Tarrat
,
Fernand Spiegelman
,
Arthur Huguenot
,
Mathias Rapacioli
Article dans une revue
hal-01847474
v1
|
|
Construction of a synthetic metabolic pathway for biosynthesis of the non-natural methionine precursor 2,4-dihydroxybutyric acid
Thomas Walther
,
Christopher Topham
,
Romain Irague
,
Clément Auriol
,
Audrey Baylac
et al.
Article dans une revue
hal-01608248
v1
|
|
Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces
Bastien Belzunces
,
Sophie Hoyau
,
Magali Benoit
,
Nathalie Tarrat
,
Fabienne Bessac
Article dans une revue
hal-01483785
v1
|
|
Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study
Hao Tang
,
Nathalie Tarrat
,
Véronique Langlais
,
Yongfeng Wang
Article dans une revue
hal-01755496
v1
|
|
Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
Nathalie Tarrat
,
Mathias Rapacioli
,
Jérôme Cuny
,
Joseph Morillo
,
Jean-Louis Heully
et al.
Article dans une revue
hal-01529346
v1
|
|
Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness
Magali Benoit
,
Nathalie Tarrat
,
Joseph Morillo
Article dans une revue
hal-01755480
v1
|
|
Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk
Luiz F.L. Oliveira
,
Nathalie Tarrat
,
Jérôme Cuny
,
Joseph Morillo
,
Didier Lemoine
et al.
Article dans une revue
hal-01392312
v1
|
|
Effect of van der Waals corrections on DFT-computed metallic surface properties
Fatah Chiter
,
van Bac Nguyen
,
Nathalie Tarrat
,
Magali Benoit
,
Hao Tang
et al.
Article dans une revue
hal-01755491
v1
|
|
Magnetism and Morphology in Faceted B2-ordered FeRh Nanoparticles
Miao Liu
,
Patrizio Benzo
,
Hao Tang
,
Marion Castiella
,
Bénédicte Warot-Fonrose
et al.
EPL - Europhysics Letters, 2016, 116 (2), pp.27006
Article dans une revue
hal-01426616
v1
|
|
The gold/ampicillin interface at the atomic scale
Nathalie Tarrat
,
Magali Benoit
,
Manon Giraud
,
Anne Ponchet
,
Marie-José Casanove
Article dans une revue
hal-01755415
v1
|
|
Investigation on the Synthesis of Shigella flexneri Specific Oligosaccharides Using Disaccharides as Potential Transglucosylase Acceptor Substrates
Stéphane Salamone
,
Catherine Guerreiro
,
Emmanuelle Cambon
,
Jason Hargreaves
,
Nathalie Tarrat
et al.
Article dans une revue
hal-01755483
v1
|
|
Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures
Nathalie Tarrat
,
Magali Benoit
,
Daniel Caillard
,
Lisa Ventelon
,
Nicolas Combe
et al.
Article dans une revue
hal-01726242
v1
|
|
Density functional theory investigations of titanium γ -surfaces and stacking faults
Magali Benoit
,
Nathalie Tarrat
,
Joseph Morillo
Article dans une revue
hal-01755341
v1
|
|
Adaptive Smith-Waterman residue match seeding for protein structural alignment
Christopher Topham
,
Mickael Rouquier
,
Nathalie Tarrat
,
Isabelle André
Proteins - Structure, Function and Bioinformatics, 2013, 81 (10), pp.1823 - 1839. ⟨10.1002/prot.24327⟩
Article dans une revue
istex
hal-01268303
v1
|
|
Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides as Tools for Structural Tuning of Nucleic Acids
Dan-Andrei Catana
,
Brice-Loïc Renard
,
Marie Maturano
,
Corinne Payrastre
,
Nathalie Tarrat
et al.
Article dans une revue
hal-01755340
v1
|
|
Synthesis and Structural Study of ribo-Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides (ribo-a,ss-D-CNA)
Marie Maturano
,
Dan-Andrei Catana
,
Pierre Lavedan
,
Nathalie Tarrat
,
Nathalie Saffon
et al.
Article dans une revue
istex
hal-01268410
v1
|
|
Synthesis of Phostone-Constrained Nucleic Acid (P-CNA) Dinucleotides Through Intramolecular Arbuzov's Reaction
Dan-Andrei Catana
,
Marie Maturano
,
Corinne Payrastre
,
Pierre Lavedan
,
Nathalie Tarrat
et al.
Article dans une revue
istex
hal-01755334
v1
|
|
α,β-D-CNA featuring canonical and noncanonical α/β torsional angles behaviours within oligonucleotides
Arnaud Boissonnet
,
Christelle Dupouy
,
Pierre Millard
,
Marie-Pierre Durrieu
,
Nathalie Tarrat
et al.
Article dans une revue
hal-01755328
v1
|
|
Alkaline hydrolysis of phosphate triesters in solution: Stepwise or concerted? A theoretical study
Nathalie Tarrat
Article dans une revue
istex
hal-01755320
v1
|
|
Core structure of screw dislocations in hcp Ti: an ab initio DFT study
Nathalie Tarrat
,
Magali Benoit
,
Joseph Morillo
Article dans une revue
hal-01755309
v1
|
|
Examining the Performance of DFT Methods in Uranium chemistry : does Core Size Matter for a Pseudopotential ?
Nathalie Tarrat
,
Colin J. Marsden
Article dans une revue
istex
hal-00952031
v1
|
|
Theoretical Study of Specific Hydrogen-Bonding Effects on the Bridging P−OR Bond Strength of Phosphate Monoester Dianions
Nathalie Tarrat
,
Jean-Claude Barthelat
,
Alain Vigroux
Article dans une revue
istex
hal-00950346
v1
|
|
Linear Uranium Complexes X2UL5 with L=Cyanide, Isocyanate: DFT Evidence for Similarities between Uranyl (X=O) and Uranocene (X=Cp) Derivatives
Nathalie Tarrat
,
Noémi Barros
,
Colin J. Marsden
,
Laurent Maron
Article dans une revue
istex
hal-00951616
v1
|
|
α,β-D-CNA induced rigidity within oligonucleotides
Christelle Dupouy
,
Nathalie Tarrat
,
Marie-Pierre Durrieu
,
Alain Vigroux
,
Jean-Marc Escudier
Article dans une revue
istex
hal-01755288
v1
|
|
Theoretical Evaluation of the Substrate-Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions
Nathalie Tarrat
,
Manuel Ruiz-Lopez
,
Jean-Claude Barthelat
,
Alain Vigroux
Article dans une revue
istex
hal-00967288
v1
|
|
Watson–Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled α and β Torsion Angles (α,β-D-CNAs)
Christelle Dupouy
,
Nathalie Tarrat
,
Marie-Pierre Durrieu
,
Frédéric Rodriguez
,
Jean-Marc Escudier
et al.
Article dans une revue
istex
hal-01754887
v1
|
|
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
Nathalie Tarrat
,
Jean-Claude Barthelat
,
Daniel Rinaldi
,
Alain Vigroux
Article dans une revue
istex
hal-01754877
v1
|