Nathalie Tarrat

CNRS Researcher



[] “Predicting the Morphology of Chemically-Synthesized Metallic Nanoparticles from Multiscale Theoretical Modeling” D. Loffreda*, N. Tarrat*, C. Lacaze-Dufaure, F. Rabilloud, K. Fajerwerg, M. Kahn, V. Collière, C. Lepetit and P. Fau*, submitted to Angew. Chem. Int. Ed.


Peer-reviewed articles
[60] “Dependence of lactose adsorption on the exposed crystal facets of metals” N.  Tarrat*, J. C. Schön and J. Cortés, Physical Chemistry Chemical Physics, 2024, in press
[59] “Exploring molecular energy landscapes by coupling DFTB potential with a tree-based stochastic algorithm: Investigation of the conformational  diversity of Phthalates” V. Milia, N. Tarrat*, C. Zanon, J. Cortés* and M. Rapacioli*, J. Chem. Inf. Model., 2024, 64, 3290 Publisher’s PDF
[58] “Elaboration of a neural-network interatomic potential for silica glass and melt”  S. Trillot, J. Lam, S. Ispas, A. K. Ammothum Kandy, M. Tuckeman, N. Tarrat, M. Benoit*, Comput. Mat. Sci., 2024, 236, 112848 Publisher’s PDF

[57] “DFTB  approach to multiply charged Aunq+ clusters – Part II –  Energetics, ionization and fragmentation”  N. Tarrat*, M. Rapacioli*, B. Poudel and F. Spiegelman, Journal of Innovative Materials in Extreme Conditions, 2024, in press

[56] “DFTB  approach to multiply charged Aunq+ clusters – Part I – Structural and electronic properties” N. Tarrat*, M. Rapacioli*, B. Poudel and F. Spiegelman, Journal of Innovative Materials in Extreme  Conditions, 2024, in press

[55] “Morphology and symmetry driven by lattice accommodation in  polycrystalline bcc-fcc core-shell metallic nanoparticles” A. Ponchet*, N. Tarrat, T. Hungria,  M. Benoit, M.-J. Casanove, and P. Benzo, J. Appl. Phys., 2023, 134, 205301 Publisher’s PDF

[54] “IGLOO: an Iterative Global exploration and LOcal Optimization algorithm to find diverse low-energy conformations of flexible molecules”  W. Margerit, A. Charpentier, C. Maugis-Rabusseau, J. C. Schön, N. Tarrat* and J. Cortés*, Algorithms – Topical collection “Feature Paper in Metaheuristic Algorithms and Applications”, 2023, 16, 10, 476 Publisher’s PDF

[53] “Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors” J.E. Montoya Cardona, A. Salichon, N. Tarrat, E. Gaudry* and D. Loffreda*, J. Phys. Chem. C, 2023, 127, 36, 18043 Publisher’s PDF
[52] “Low-energy transformation pathways between naphthalene isomers” G. Salomon, N. Tarrat*, J. C. Schön* and M. Rapacioli*, Molecules, 2023, 28, 5778, Special Issue “Multiconfigurational and DFT Methods Applied to Chemical Systems” Publisher’s PDF
[51] “Morphological Sensitivity of Silver Nanoparticles to Environment” N. Tarrat* and D. Loffreda*, Environmental Science: Nano, 2023, 10, 1754 – 1767 Publisher’s PDF

[50] “Influence of Air Exposure on Structural Isomers of Silver Nanoparticles” J. Vernieres*, N. Tarrat, S. Lethbridge, E. Watchorn-Rokutan, T. Slater, D. Loffreda, and R. E. Palmer*, Communications Chemistry, 2023, 6, 19. Publisher’s PDF

[49] “Dehydrogenation vs deprotonation of disaccharide molecules in vacuum, a thorough theoretical investigation” B. Andriyevsky*, N. Tarrat, J. Cortés and J. C. Schoen*, R. Soc. Open Sci., 2022, 9, 220436. Publisher’s PDF

[48] “Silica-induced electron loss of silver nanoparticles” M. Benoit*, J. Puibasset, C. Bonafos and N. Tarrat*, Nanoscale, 2022, 14, 7280. Publisher’s PDF

[47] “Coordination of ethylamine on small silver clusters : structural and topological (ELF, QTAIM) analyses” C. Lacaze-Dufaure*, Y. Bulteau, N. Tarrat*, D. Loffreda, P. Fau, K. Fajerwerg, M. L. Kahn, F. Rabilloud, C. Lepetit*,  Inorg. Chem., 2022, 61, 19, 7274. Publisher’s PDF

[46] “Periodic DFTB for supported clusters : Implementation and application to benzene dimers deposited on graphene” M. Rapacioli* and N. Tarrat*, Computation, 2022, 10, 39. Publisher’s PDF

[45] “Exploring energy landscapes at the DFTB quantum level using the threshold algorithm : the case of the anionic metal cluster Au20” M. Rapacioli*, J. C. Schoen* and N. Tarrat*, Theor. Chem. Acc., 2021, 140, 85. Publisher’s PDF

[44] Importance of defective and nonsymmetric structures in silver nanoparticles” D. Loffreda*, D. M. Foster, R E. Palmer* and N. Tarrat*, J. Phys. Chem. Lett., 2021, 12, 3705−3711. Publisher’s PDF

[43] Performances of the Lamb Model to Describe the Vibrations of Gold Quantum-sized clusters.”  Q. Martinet*, A. Berthelot*, A.
Girard, B. Donoeva, C. Comby-Zerbino, E. Romeo, F. Bertorelle, M. Van Der Linden, N. Tarrat, N. Combe and J. Margueritat, J. Phys. Chem. C, 
2020, 124, 19324Publisher’s PDF

[42] “8-Hydroxyquinoline (8Hq) complexes on Al(111) : atomic scale structure, energetics and charge distribution” Y. Bulteau, N. Tarrat, N. Pébère and C. Lacaze-Dufaure*, New J. Chem, 2020, 44, 15209Publisher’s PDF

[41] “Equilibrium shape of core(Fe)-shell(Au) nanoparticles as a function of the metals volume ratio” A. Ponchet*, S. Combettes, P. Benzo, N. Tarrat, M.J. Casanove and M. Benoit, J. Appl. Phys., 2020, 128, 055307Publisher’s PDF

[40] “Methoxy radical adsorption on gold – A comparison with methanethiol and methylamine radicals” X. Fenouillet, M. Benoit and N. Tarrat*, Adsorption, 2020, 26, 579. Publisher’s PDF

[39] 3D design of multifunctional silver nanoparticles assemblies embedded in dielectrics” C. Bonafos*, M. Bayle, P. Benzo, A. Pugliara, K. Makasheva, M. Carrada, N. Chery, H. Balout, M. Benoit, N. Tarrat, G. Benassayag, B. Pécassou, E. Navarro and R. Carles*, Phys. Status Solidi, 2020, 5, 1900619Publisher’s PDF

[38] Density-functional tight-binding : basic concepts and applications to molecules and clustersF. Spiegelman*, N. Tarrat, J. Cuny, L. Dontot, E. Posenitskiy, C. Marti Aliod, A. Simon and M. Rapacioli, Invited review, Advances in Physics : X, 2020, 5, 1710252. Publisher’s PDF

[37] “Polymorphism in carbohydrate self-assembly at surfaces : STM imaging and theoretical modeling of trehalose on Cu(100)” S. Abb*, N. Tarrat, J. Cortés, B. Andriyevsky, L. Harnau, J. C. Schön, S. Rauschenbach and K. Kern, RSC Advances, 2019, 9, 35813 – 35819. Publisher’s PDF

[36] “Evidencing the relationship between isomer spectra and melting : the 20- and 55-atom silver and gold clusters cases” M. Rapacioli*, F. Spiegelman and N. Tarrat*, Phys. Chem. Chem. Phys., 2019, 21, 24857. Front cover ! Publisher’s PDF



[35] “Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver-Silica Interface in Ag Nanoparticles Embedded in SiO2 : Implications for Ag+ Release” H. Balout, N. Tarrat, J.Puibasset, S. Ispas, C. Bonafos, and M. Benoit*, ACS Applied NanoMaterials, 2019, 2, 8, 5179 Publisher’s PDF

[34] “Convertible and Conformationally Constrained nucleic acids (C2NAs)” J-M. Escudier*, C. Payrastre, B. Gerland and N. Tarrat, Org. Biomol. Chem., 2019, 17, 6386 Publisher’s PDF

[33] “Carbohydrate self-assembly at surfaces : STM imaging of sucrose conformation and ordering on Cu(100)” S. Abb*, N. Tarrat, J. Cortés, B. Andriyevsky, L. Harnau, J. C. Schön, S. Rauschenbach, K. Kern, Angewandte Chemie Int. Ed., 2019, 58, 8336. Back Cover !  Publisher’s PDF


[32] “On the role of intermolecularinteractions in stabilizing AuNP@Ampicillin nano-antibiotics” X. Fenouillet, M. Benoit and N. Tarrat*, Materialia, 2018, 4, 297. Publisher’s PDF

[31] Density-Functional Tight-Binding Approach for Metal Clusters, Nanoparticles, Surfaces and Bulk : Application to Silver and Gold” J. Cuny*, N. Tarrat, F. Spiegelman, A. Huguenot, M. Rapacioli, J. Phys. Condens. Matter., 2018, 30, 303001. Publisher’s PDF

[30] “Au147  nanoparticles : ordered or amorphous ?” N. Tarrat*, M. Rapacioli* and F. Spiegelman, J. Chem. Phys, 2018, 148, 204308. Editor’s Pick ! Publisher’s PDF

[29] “Melting of the Au20 gold cluster : does charge matter ?” M. Rapacioli*, N. Tarrat* and F. Spiegelman, J. Phys. Chem. A, 2018, 122, 4092. Publisher’s PDF. Editor’s Choice !

[28] “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, 2018, 232, 1583. Publisher’s PDF

[27] 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

[26] 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

[25] 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

[24] 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

[23] 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

[22] “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

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

[20] “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

[19] “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.

[18] “Investigation on the Synthesis of Shigella flexneri Specific Oligosaccharides Using Disaccharides as Potential Transglucosylase Acceptor Substrate” 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

[17] “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

[16] “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

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

[14] “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

[13] “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

[12] “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

[11] “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

[10] “a,b-D-CNA featuring canonical and noncanonical a/btorsional 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

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

[8] “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

[7] “a,b-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

[6] “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

[5] “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

[4] “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

[3] “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

[2] “Watson-Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled a and b Torsion Angles (a,b-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

[1] “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


Book Chapters


High resolution imaging of glycans by scanning tunneling microscopy (STM) enabled by electrospray ion beam deposition (ES-IBD), RSC book : Glycoprotein analysis, in progress

“DFTB and hybrid-DFTB schemes : application to metal nanosystems isolated and in environments” M. Rapacioli*, F. Spiegelman and N. Tarrat, RSC book 2021 : Multiscale Dynamics Simulations : Nano- and Nano-bio Systems in Complex Environments. Publisher’s PDF


Popularization articles


“Le monde de demain : la recherche multidisciplinaire, une clé d’avancées majeures dans des domaines inattendus ? L’exemple de l’Or à l’échelle du nanomètre” M. Gary-Bobo, K. Fajerwerg, H. Guesmi et N. Tarrat. Publication dans le cadre du Comité Consultatif Régional pour la Recherche et le Développement Technologique (CCRRDT), 2021. PDF on the Occitanie Region Website

“Modélisation détaillée des molécules et agrégats” M. Rapacioli, N. Tarrat et A. Scemama. Magazine scientifique de l’Université Paul Sabatier – Dossier “La Physique de l’extrême”, 2013.



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