Nathalie TARRAT

Documents

Publications

	Elaboration of a neural-network interatomic potential for silica glass and melt Salomé Trillot , Julien Lam , Simona Ispas , Akshay Krishna Ammothum Kandy , Mark Tuckerman Computational Materials Science, 2024, 236, pp.112848. ⟨10.1016/j.commatsci.2024.112848⟩ Article dans une revue hal-04489381v1
	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 Journal of Chemical Information and Modeling, 2024, ⟨10.1021/acs.jcim.3c01981⟩ Article dans une revue hal-04517230v1
	Low-Energy Transformation Pathways between Naphthalene Isomers Grégoire Salomon , Nathalie Tarrat , Johann Christian Schön , Mathias Rapacioli Molecules, 2023, 28 (15), pp.5778. ⟨10.3390/molecules28155778⟩ Article dans une revue hal-04206817v1
	Morphological Sensitivity of Silver Nanoparticles to Environment Nathalie Tarrat , David Loffreda Environmental science‎.Nano, 2023, 10 (7), pp.1754-1767. ⟨10.1039/D2EN01129H⟩ Article dans une revue hal-04178560v1
	Influence of air exposure on structural isomers of silver nanoparticles Jerome Vernieres , Nathalie Tarrat , Sean Lethbridge , Erica Watchorn-Rokutan , Thomas Slater Communications Chemistry, 2023, 6 (1), pp.19. ⟨10.1038/s42004-023-00813-9⟩ Article dans une revue hal-04178568v1
	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 Journal of Physical Chemistry C, 2023, 127 (36), pp.18043-18057. ⟨10.1021/acs.jpcc.3c03541⟩ Article dans une revue hal-04245124v1
	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 Journal of Applied Physics, 2023, 134, pp.205301. ⟨10.1063/5.0169818⟩ Article dans une revue hal-04294073v1
	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 Algorithms, 2023, 16 (10), pp.476. ⟨10.3390/a16100476⟩ Article dans une revue hal-04247201v1
	Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene Mathias Rapacioli , Nathalie Tarrat Computation, 2022, 10 (3), pp.39. ⟨10.3390/computation10030039⟩ Article dans une revue hal-03681079v1
	Silica-induced electron loss of silver nanoparticles Magali Benoit , Joël Puibasset , Caroline Bonafos , Nathalie Tarrat Nanoscale, 2022, 14 (19), pp.7280-7291. ⟨10.1039/D1NR05884C⟩ Article dans une revue hal-03738480v1
	Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses Corinne Lacaze-Dufaure , Yann Bulteau , Nathalie Tarrat , David Loffreda , Pierre Fau Inorganic Chemistry, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩ Article dans une revue hal-03656554v1
	Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation Bohdan Andriyevsky , Nathalie Tarrat , Juan Cortés , Johann Christian Schön Royal Society Open Science, 2022, 9 (10), ⟨10.1098/rsos.220436⟩ Article dans une revue hal-03817247v1
	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 Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), pp.85. ⟨10.1007/s00214-021-02748-7⟩ Article dans une revue hal-03368122v1
	Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles David Loffreda , Dawn M Foster , Richard E Palmer , Nathalie Tarrat Journal of Physical Chemistry Letters, 2021, 12 (15), pp.3705-3711. ⟨10.1021/acs.jpclett.1c00259⟩ Article dans une revue hal-03414147v1
	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 Journal of Applied Physics, 2020, 128 (5), pp.055307. ⟨10.1063/5.0014906⟩ Article dans une revue hal-02913274v2
	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 Journal of Physical Chemistry C, 2020, 124 (35), pp.19324-19332. ⟨10.1021/acs.jpcc.0c04722⟩ Article dans une revue hal-02922362v1
	The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics Caroline Bonafos , Maxime Bayle , Patrizio Benzo , Alessandro Pugliara , Kremena Makasheva physica status solidi (a), 2020, 217 (6), pp.1900619. ⟨10.1002/pssa.201900619⟩ Article dans une revue hal-02553623v1
	Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals Xavier Fenouillet , Magali Benoit , Nathalie Tarrat Adsorption - Journal of the International Adsorption Society, 2020, 26 (4), pp.579-586. ⟨10.1007/s10450-020-00232-5⟩ Article dans une revue hal-03042517v1
	Density-functional tight-binding: basic concepts and applications to molecules and clusters Fernand Spiegelman , Nathalie Tarrat , Jérôme Cuny , Léo Dontot , Evgeny Posenitskiy Advances in Physics: X, 2020, 5 (1), pp.1710252. ⟨10.1080/23746149.2019.1710252⟩ Article dans une revue hal-02512933v1
	8-Hydroxyquinoline complexes (Alq3) on Al(111): atomic scale structure, energetics and charge distribution Yann Bulteau , Nathalie Tarrat , Nadine Pébère , Corinne Lacaze-Dufaure New Journal of Chemistry, 2020, 44 (35), pp.15209-15222. ⟨10.1039/D0NJ02824J⟩ Article dans une revue hal-03033595v2
	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 ACS Applied Nano Materials, 2019, 2 (8), pp.5179-5189. ⟨10.1021/acsanm.9b01049⟩ Article dans une revue hal-02381450v1
	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 Angewandte Chemie International Edition, 2019, 58 (25), pp.8336-8340. ⟨10.1002/anie.201901340⟩ Article dans une revue hal-02146428v1
	Convertible and conformationally constrained nucleic acids (C 2 NAs) Jean-Marc Escudier , Corinne Payrastre , Béatrice Gerland , Nathalie Tarrat Organic & Biomolecular Chemistry, 2019, 17 (26), pp.6386-6397. ⟨10.1039/C9OB01150A⟩ Article dans une revue hal-02326835v1
	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 RSC Advances, 2019, 9 (61), pp.35813-35819. ⟨10.1039/C9RA06764G⟩ Article dans une revue hal-02370437v1
	Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases Mathias Rapacioli , Fernand Spiegelman , Nathalie Tarrat Physical Chemistry Chemical Physics, 2019, 21 (45), pp.24857-24866. ⟨10.1039/C9CP03897C⟩ Article dans une revue hal-02326863v1
	Au 147 nanoparticles: Ordered or amorphous? Nathalie Tarrat , Mathias Rapacioli , Fernand Spiegelman Journal of Chemical Physics, 2018, 148 (20), pp.204308. ⟨10.1063/1.5021785⟩ Article dans une revue hal-01806660v1
	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 Zeitschrift für Physikalische Chemie, 2018, 232 (9-11), pp.1583 - 1592. ⟨10.1515/zpch-2018-1136⟩ Article dans une revue hal-01872315v1
	Melting of the Au 20 Gold Cluster: Does Charge Matter? Mathias Rapacioli , Nathalie Tarrat , Fernand Spiegelman Journal of Physical Chemistry A, 2018, 122 (16), pp.4092 - 4098. ⟨10.1021/acs.jpca.7b12522⟩ Article dans une revue hal-01779774v1
	On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics Xavier Fenouillet , Magali Benoit , Nathalie Tarrat Materialia, 2018, 4, pp.297. ⟨10.1016/j.mtla.2018.09.036⟩ Article dans une revue hal-01919052v1
	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 Journal of Physics: Condensed Matter, 2018, 30 (30), pp.303001. ⟨10.1088/1361-648X/aacd6c⟩ Article dans une revue hal-01847474v1
	Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces Bastien Belzunces , Sophie Hoyau , Magali Benoit , Nathalie Tarrat , Fabienne Bessac Journal of Computational Chemistry, 2017, 38 (3), pp.133-143. ⟨10.1002/jcc.24530⟩ Article dans une revue hal-01483785v1
	Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study Hao Tang , Nathalie Tarrat , Véronique Langlais , Yongfeng Wang Beilstein Journal of Nanotechnology, 2017, 8, pp.2484 - 2491. ⟨10.3762/bjnano.8.248⟩ Article dans une revue hal-01755496v1
	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 Computational and Theoretical Chemistry, 2017, 1107, pp.102-114. ⟨10.1016/j.comptc.2017.01.022⟩ Article dans une revue hal-01529346v1
	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 Nature Communications, 2017, 8 (1), pp.15828. ⟨10.1038/ncomms15828⟩ Article dans une revue hal-01608248v1
	Magnetism and Morphology in Faceted B2-ordered FeRh Nanoparticles Miao Liu , Patrizio Benzo , Hao Tang , Marion Castiella , Bénédicte Warot-Fonrose EPL - Europhysics Letters, 2016, 116 (2), pp.27006 Article dans une revue hal-01426616v1
	Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness Magali Benoit , Nathalie Tarrat , Joseph Morillo Physical Chemistry Chemical Physics, 2016, 18 (13), pp.9112 - 9123. ⟨10.1039/C5CP06258F⟩ Article dans une revue hal-01755480v1
	Effect of van der Waals corrections on DFT-computed metallic surface properties Fatah Chiter , van Bac Nguyen , Nathalie Tarrat , Magali Benoit , Hao Tang Materials Research Express, 2016, 3 (4), pp.046501. ⟨10.1088/2053-1591/3/4/046501⟩ Article dans une revue hal-01755491v1
	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 Journal of Physical Chemistry A, 2016, 120 (42), pp.8469-8483. ⟨10.1021/acs.jpca.6b09292⟩ Article dans une revue hal-01392312v1
	The gold/ampicillin interface at the atomic scale Nathalie Tarrat , Magali Benoit , Manon Giraud , Anne Ponchet , Marie-José Casanove Nanoscale, 2015, 7 (34), pp.14515 - 14524. ⟨10.1039/C5NR03318G⟩ Article dans une revue hal-01755415v1
	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 Journal of Organic Chemistry, 2015, 80 (22), pp.11237 - 11257. ⟨10.1021/acs.joc.5b01407⟩ Article dans une revue hal-01755483v1
	Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures Nathalie Tarrat , Magali Benoit , Daniel Caillard , Lisa Ventelon , Nicolas Combe Modelling and Simulation in Materials Science and Engineering, 2014, 22 (5), pp.055016. ⟨10.1088/0965-0393/22/5/055016⟩ Article dans une revue hal-01726242v1
	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 hal-01268303v1
	Density functional theory investigations of titanium γ -surfaces and stacking faults Magali Benoit , Nathalie Tarrat , Joseph Morillo Modelling and Simulation in Materials Science and Engineering, 2013, 21 (1), pp.015009. ⟨10.1088/0965-0393/21/1/015009⟩ Article dans une revue hal-01755341v1
	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 European Journal of Organic Chemistry, 2012, 4, pp.721 - 730. ⟨10.1002/ejoc.201101353⟩ Article dans une revue hal-01268410v1
	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 Journal of Nucleic Acids , 2012, 2012, pp.1 - 17. ⟨10.1155/2012/215876⟩ Article dans une revue hal-01755340v1
	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 European Journal of Organic Chemistry, 2011, 2011 (34), pp.6857 - 6863. ⟨10.1002/ejoc.201101061⟩ Article dans une revue hal-01755334v1
	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 New Journal of Chemistry, 2011, 35 (7), pp.1528-1533. ⟨10.1039/c1nj20086k⟩ Article dans une revue hal-01755328v1
	Alkaline hydrolysis of phosphate triesters in solution: Stepwise or concerted? A theoretical study Nathalie Tarrat Journal of Molecular Structure: THEOCHEM, 2010, 941 (1-3), pp.56 - 60. ⟨10.1016/j.theochem.2009.11.001⟩ Article dans une revue hal-01755320v1
	Core structure of screw dislocations in hcp Ti: an ab initio DFT study Nathalie Tarrat , Magali Benoit , Joseph Morillo International Journal of Materials Research, 2009, 100 (3), pp.329 - 332. ⟨10.3139/146.110055⟩ Article dans une revue hal-01755309v1
	α,β-D-CNA induced rigidity within oligonucleotides Christelle Dupouy , Nathalie Tarrat , Marie-Pierre Durrieu , Alain Vigroux , Jean-Marc Escudier Organic & Biomolecular Chemistry, 2008, 6 (16), ⟨10.1039/B809775E⟩ Article dans une revue hal-01755288v1
	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 Chemistry - A European Journal, 2008, 14 (7), pp.2093-2099. ⟨10.1002/chem.200701511⟩ Article dans une revue hal-00951616v1
	Examining the Performance of DFT Methods in Uranium chemistry : does Core Size Matter for a Pseudopotential ? Nathalie Tarrat , Colin J. Marsden Journal of Physical Chemistry A, 2008, 112 (33), pp.7632-7642. ⟨10.1021/jp801124u⟩ Article dans une revue hal-00952031v1
	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 Journal of Physical Chemistry B, 2008, 112 (10), pp.3217-3221. ⟨10.1021/jp710945w⟩ Article dans une revue hal-00950346v1
	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 Chemistry - A European Journal, 2007, 13 (13), pp.3617-3629. ⟨10.1002/chem.200601458⟩ Article dans une revue hal-00967288v1
	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 Angewandte Chemie International Edition, 2006, 45 (22), pp.3623 - 3627. ⟨10.1002/anie.200504475⟩ Article dans une revue hal-01754887v1
	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 Journal of Physical Chemistry B, 2005, 109 (47), pp.22570 - 22580. ⟨10.1021/jp0550558⟩ Article dans une revue hal-01754877v1

	Controlled synthesis of core-shell Fe@Au faceted nanoparticles Patrizio Benzo , Magali Benoit , Nathalie Tarrat , Cyril Langlois , R. Arenal 2016 IEEE Nanotechnology Materials and Devices Conference (NMDC), Oct 2016, Toulouse, France. ⟨10.1109/NMDC.2016.7777160⟩ Communication dans un congrès hal-01755488v1

Nathalie TARRAT

Publications

Elaboration of a neural-network interatomic potential for silica glass and melt

Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates

Low-Energy Transformation Pathways between Naphthalene Isomers

Morphological Sensitivity of Silver Nanoparticles to Environment

Influence of air exposure on structural isomers of silver nanoparticles

Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors

Morphology and symmetry driven by lattice accommodation in polycrystalline bcc-fcc core-shell metallic nanoparticles

IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules

Periodic DFTB for Supported Clusters: Implementation and Application on Benzene Dimers Deposited on Graphene

Silica-induced electron loss of silver nanoparticles

Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses

Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation

Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au−20

Importance of Defective and Nonsymmetric Structures in Silver Nanoparticles

Equilibrium shape of core(Fe)–shell(Au) nanoparticles as a function of the metals volume ratio

Performances of the Lamb Model to Describe the Vibrations of Gold Quantum-Sized Clusters

The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics

Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals

Density-functional tight-binding: basic concepts and applications to molecules and clusters

8-Hydroxyquinoline complexes (Alq3) on Al(111): atomic scale structure, energetics and charge distribution

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

Carbohydrate Self-Assembly at Surfaces: STM Imaging of Sucrose Conformation and Ordering on Cu(100)

Convertible and conformationally constrained nucleic acids (C 2 NAs)

Polymorphism in carbohydrate self-assembly at surfaces: STM imaging and theoretical modelling of trehalose on Cu(100)

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

Au 147 nanoparticles: Ordered or amorphous?

Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study

Melting of the Au 20 Gold Cluster: Does Charge Matter?

On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk: application to silver and gold

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces

Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level

Construction of a synthetic metabolic pathway for biosynthesis of the non-natural methionine precursor 2,4-dihydroxybutyric acid

Magnetism and Morphology in Faceted B2-ordered FeRh Nanoparticles

Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

Effect of van der Waals corrections on DFT-computed metallic surface properties

Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk

The gold/ampicillin interface at the atomic scale

Investigation on the Synthesis of Shigella flexneri Specific Oligosaccharides Using Disaccharides as Potential Transglucosylase Acceptor Substrates

Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures

Adaptive Smith-Waterman residue match seeding for protein structural alignment

Density functional theory investigations of titanium γ -surfaces and stacking faults

Synthesis and Structural Study of ribo-Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides (ribo-a,ss-D-CNA)

Dioxaphosphorinane-Constrained Nucleic Acid Dinucleotides as Tools for Structural Tuning of Nucleic Acids

Synthesis of Phostone-Constrained Nucleic Acid (P-CNA) Dinucleotides Through Intramolecular Arbuzov's Reaction

α,β-D-CNA featuring canonical and noncanonical α/β torsional angles behaviours within oligonucleotides

Alkaline hydrolysis of phosphate triesters in solution: Stepwise or concerted? A theoretical study

Core structure of screw dislocations in hcp Ti: an ab initio DFT study

α,β-D-CNA induced rigidity within oligonucleotides

Linear Uranium Complexes X2UL5 with L=Cyanide, Isocyanate: DFT Evidence for Similarities between Uranyl (X=O) and Uranocene (X=Cp) Derivatives

Examining the Performance of DFT Methods in Uranium chemistry : does Core Size Matter for a Pseudopotential ?

Theoretical Study of Specific Hydrogen-Bonding Effects on the Bridging P−OR Bond Strength of Phosphate Monoester Dianions

Theoretical Evaluation of the Substrate-Assisted Catalysis Mechanism for the Hydrolysis of Phosphate Monoester Dianions

Watson–Crick Base-Pairing Properties of Nucleic Acid Analogues with Stereocontrolled α and β Torsion Angles (α,β-D-CNAs)

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

Controlled synthesis of core-shell Fe@Au faceted nanoparticles