| Density-functional tight-binding: basic concepts and applications to molecules and clusters F Spiegelman, N Tarrat, J Cuny, L Dontot, E Posenitskiy, C Martí, A Simon, ... Advances in physics: X 5 (1), 1710252, 2020 | 130 | 2020 |
| Construction of a synthetic metabolic pathway for biosynthesis of the non-natural methionine precursor 2, 4-dihydroxybutyric acid T Walther, CM Topham, R Irague, C Auriol, A Baylac, H Cordier, ... Nature Communications 8 (1), 15828, 2017 | 67 | 2017 |
| Examining the performance of DFT methods in uranium chemistry: Does core size matter for a pseudopotential? N Iché-Tarrat, CJ Marsden The Journal of Physical Chemistry A 112 (33), 7632-7642, 2008 | 62 | 2008 |
| Benchmarking density functional based tight-binding for silver and gold materials: from small clusters to bulk LFL Oliveira, N Tarrat, J Cuny, J Morillo, D Lemoine, F Spiegelman, ... The Journal of Physical Chemistry A 120 (42), 8469-8483, 2016 | 61 | 2016 |
| 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 … N Iché-Tarrat, JC Barthelat, D Rinaldi, A Vigroux The Journal of Physical Chemistry B 109 (47), 22570-22580, 2005 | 58 | 2005 |
| Watson–Crick Base‐Pairing Properties of Nucleic Acid Analogues with Stereocontrolled α and β Torsion Angles (α, β‐D‐CNAs) C Dupouy, N Iché‐Tarrat, MP Durrieu, F Rodriguez, JM Escudier, ... Angewandte Chemie International Edition 45 (22), 3623-3627, 2006 | 56 | 2006 |
| Density functional theory investigations of titanium γ-surfaces and stacking faults M Benoit, N Tarrat, J Morillo Modelling and Simulation in Materials Science and Engineering 21 (1), 015009, 2012 | 47 | 2012 |
| 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, JL Heully, F Spiegelman Computational and Theoretical Chemistry 1107, 102-114, 2017 | 46 | 2017 |
| Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+‐montmorillonite clay surfaces B Belzunces, S Hoyau, M Benoit, N Tarrat, F Bessac Journal of computational chemistry 38 (3), 133-143, 2017 | 46 | 2017 |
| Effect of van der Waals corrections on DFT-computed metallic surface properties F Chiter, VB Nguyen, N Tarrat, M Benoit, H Tang, C Lacaze-Dufaure Materials Research Express 3 (4), 046501, 2016 | 44 | 2016 |
| 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, JC Schön, ... Angewandte Chemie 131 (25), 8424-8428, 2019 | 41 | 2019 |
| Alkaline hydrolysis of phosphate triesters in solution: Stepwise or concerted? A theoretical study N Tarrat Journal of Molecular Structure: THEOCHEM 941 (1-3), 56-60, 2010 | 40 | 2010 |
| Theoretical Evaluation of the Substrate‐Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions N Iché‐Tarrat, M Ruiz‐Lopez, JC Barthelat, A Vigroux Chemistry–A European Journal 13 (13), 3617-3629, 2007 | 36 | 2007 |
| 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 Journal of Physics: Condensed Matter 30 (30), 303001, 2018 | 34 | 2018 |
| Screw dislocation in hcp Ti: DFT dislocation excess energies and metastable core structures N Tarrat, M Benoit, D Caillard, L Ventelon, N Combe, J Morillo Modelling and Simulation in Materials Science and Engineering 22 (5), 055016, 2014 | 31 | 2014 |
| Core structure of screw dislocations in hcp Ti: an ab initio DFT study N Tarrat, M Benoit, J Morillo International journal of materials research 100 (3), 329-332, 2009 | 30 | 2009 |
| Au147 nanoparticles: Ordered or amorphous? N Tarrat, M Rapacioli, F Spiegelman The Journal of Chemical Physics 148 (20), 2018 | 29 | 2018 |
| Linear Uranium Complexes X2UL5 with L=Cyanide, Isocyanate: DFT Evidence for Similarities between Uranyl (X=O) and Uranocene (X=Cp) Derivatives N Iché‐Tarrat, N Barros, CJ Marsden, L Maron Chemistry–A European Journal 14 (7), 2093-2099, 2008 | 27 | 2008 |
| The gold/ampicillin interface at the atomic scale N Tarrat, M Benoit, M Giraud, A Ponchet, MJ Casanove Nanoscale 7 (34), 14515-14524, 2015 | 26 | 2015 |
| α, β-D-CNA induced rigidity within oligonucleotides C Dupouy, N Iché-Tarrat, MP Durrieu, A Vigroux, JM Escudier Organic & biomolecular chemistry 6 (16), 2849-2851, 2008 | 20 | 2008 |
