Rachel Schurhammer

Documents

Affiliation actuelle

Chimie de la matière complexe (CMC)

Identifiants chercheurs

Publications

Evaluating the strength of molecular interactions in a deep eutectic solvent (DES) by means of ionization mechanisms involved in cold-spray ionization mass spectrometry and by DFT calculations

Emilie Bertrand , Camille Cousseau , Swaroop Kunapuli , Thomas Delhaye , Rachel Schurhammer et al.

Physical Chemistry Chemical Physics, 2026, 28, pp.1924-1938. ⟨10.1039/d5cp02383a⟩

Article dans une revue hal-05443999v1

Influence of peptides chirality on their protein-triggered supramolecular hydrogelation

Shahaji More , Tetiana Dorosh , Jean-Yves Runser , Alexis Bigo-Simon , Rachel Schurhammer et al.

Faraday Discussions, 2025, 260, pp.310-327. ⟨10.1039/d5fd00007f⟩

Article dans une revue hal-05041827v1

On the Solvation Properties of Menthol‐Thymol Mixtures. A Molecular Dynamics Investigation

T. Dorosh , T. Mangin , E. Engler , R. Schurhammer , A. Chaumont

ChemPhysChem, 2024, 26 (1), pp.e202400768. ⟨10.1002/cphc.202400768⟩

Article dans une revue hal-04806929v1

3D Cryo-Electron Microscopy Reveals the Structure of a 3-Fluorenylmethyloxycarbonyl Zipper Motif Ensuring the Self-Assembly of Tripeptide Nanofibers

Alexis Bigo-Simon , Leandro F. Estrozi , Alain Chaumont , Rachel Schurhammer , Guy Schoehn et al.

ACS Nano, 2024, 18 (44), pp.30448-30462. ⟨10.1021/acsnano.4c08043⟩

Article dans une revue hal-04779727v1

Mechanistic Insights into Hyaluronic Acid Induced Peptide Nanofiber Organization in Supramolecular Hydrogels

Alexis Bigo-Simon , Jennifer Rodon Fores , Miryam Criado Gonzalez , Lucille Blandin , Jean-Yves Runser et al.

Biomacromolecules, 2023, ⟨10.1021/acs.biomac.3c00445⟩

Article dans une revue hal-04184486v1

Encapsulated Neutral Ruthenium Catalyst for Substrate‐Selective Oxidation of Alcohols

Shaima Hkiri , Maxime Steinmetz , Rachel Schurhammer , David Sémeril

Chemistry - A European Journal, 2022, 28 (58), ⟨10.1002/chem.202201887⟩

Article dans une revue hal-04241225v1

Implementation of a soft grading system for chemistry in a Moodle plugin

Louis Plyer , Gilles Marcou , Céline Perves , Rachel Schurhammer , Alexandre Varnek

Journal of Cheminformatics, 2022, 14 (1), pp.72. ⟨10.1186/s13321-022-00645-0⟩

Article dans une revue hal-04887384v1

Cold-spray ionization mass spectrometry of the choline chloride-urea deep eutectic solvent (reline)

Lucie Percevault , Thomas Delhaye , Alain Chaumont , Rachel Schurhammer , Ludovic Paquin et al.

Journal of Mass Spectrometry, 2021, 56 (5), pp.e4725. ⟨10.1002/jms.4725⟩

Article dans une revue hal-03223162v1

Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?

Alain Chaumont , Etienne Engler , Rachel Schurhammer

Journal of Physical Chemistry B, 2020, 124 (33), pp.7239-7250. ⟨10.1021/acs.jpcb.0c04907⟩

Article dans une revue hal-03022802v1

Dihomooxacalix[4]arene-Based Fluorescent Receptors for Anion and Organic Ion Pair Recognition

Alexandre S. Miranda , Paula M. Marcos , José R. Ascenso , Mário N. Berberan-Santos , Rachel Schurhammer et al.

Molecules, 2020, 25 (20), pp.4708. ⟨10.3390/molecules25204708⟩

Article dans une revue hal-03022796v1

Extraction and complexation of lanthanide ions by dihomooxacalix[4]arene and calix[4]arene tetraketone derivatives: An experimental and molecular dynamics investigation

Joel Fonseca , Paula Marcos , José Ascenso , Sylvia Michel , Véronique Hubscher-Bruder et al.

Comptes Rendus. Chimie, 2019, 22 (9-10), pp.639-647. ⟨10.1016/j.crci.2019.09.005⟩

Article dans une revue hal-02566644v1

Enzymatic Degradation of Graphene Quantum Dots by Human Peroxidases

Cristina Martin-Jimenez , Gong Jun , Rachel Schurhammer , Giacomo Reina , Peng Chen et al.

Small, 2019, 15 (52), pp.1905405(1)-1905405(7). ⟨10.1002/smll.201905405⟩

Article dans une revue hal-02435546v1

Protected Amino Acid-Based Hydrogels Incorporating Carbon Nanomaterials for Near-Infrared Irradiation-Triggered Drug Release

Chloé Guilbaud-Chéreau , Bhimareddy Dinesh , Rachel Schurhammer , Dominique Collin , Alberto Bianco et al.

ACS Applied Materials & Interfaces, 2019, 11 (14), pp.13147-13157. ⟨10.1021/acsami.9b02482⟩

Article dans une revue hal-03508546v1

Formation of Aqueous Biphasic Systems with an Ionic Liquid Induced by Metallic Salts: Nanoscopic Views from Molecular Dynamics Simulations

Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2018, 122 (44), pp.10143-10157. ⟨10.1021/acs.jpcb.8b06193⟩

Article dans une revue hal-02329986v1

Influence of steric hindrance on the molecular packing and the anchoring of quinonoid zwitterions on gold surfaces

Minghui Yuan , Iori Tanabe , Jean-Marie Brenard-Schaaf , Qin-Yin Shi , Vicki Schlegel et al.

New Journal of Chemistry, 2016, 40 (7), pp.5782-5796. ⟨10.1039/C5NJ03251B⟩

Article dans une revue hal-02465496v1

Acid extraction to a hydrophobic ionic liquid: the role of added tributylphosphate investigated by experiments and simulations

C. Gaillard , V. Mazan , S. Georg , O. Klimchuk , M. Sypula et al.

Physical Chemistry Chemical Physics, 2012, 14, pp.5187-5199. ⟨10.1039/C2CP40129K⟩

Article dans une revue in2p3-00688071v1

Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study

G. Benay , R. Schurhammer , G. Wipff

Physical Chemistry Chemical Physics, 2011, 13 (7), pp.2922-2934. ⟨10.1039/c0cp01975e⟩

Article dans une revue hal-02330002v1

Substituent effects on BTP's basicity and complexation properties with Ln(III) lanthanide ions

Gael Benay , Rachel Schurhammer , Jérémy Desaphy , Georges Wipff

New Journal of Chemistry, 2011, 35 (1), pp.184-189. ⟨10.1039/c0nj00527d⟩

Article dans une revue hal-02966371v1

Liquid−Liquid Extraction of Pertechnetic Acid (Tc VII ) by Tri- n -butyl Phosphate: Where Is the Proton? A Molecular Dynamics Investigation

Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2011, 115 (10), pp.2338-2348. ⟨10.1021/jp111758s⟩

Article dans une revue hal-02330007v1

BTP-based ligands and their complexes with Eu3+ at “oil”/water interfaces. A molecular dynamics study

Gael Benay , Rachel Schurhammer , Georges Wipff

Physical Chemistry Chemical Physics, 2010, 12 (36), pp.11089. ⟨10.1039/C000772B⟩

Article dans une revue hal-04839878v1

Simulation and UV-visible spectra of organic dyes in subcritical and supercritical carbon dioxide

Claude Millot , Rachel Schurhammer , Etienne Engler , Georges Wipff

Journal of Molecular Liquids, 2010, 153 (1), pp.37-45. ⟨10.1016/j.molliq.2009.11.008⟩

Article dans une revue hal-03252824v1

Complexation of Cs+, K+ and Na+ by norbadione A triggered by the release of a strong hydrogen bond : nature and stability of the complexes

Paul Kuad , Rachel Schurhammer , Clarisse Maechling , Cyril Antheaume , Charles Mioskowski et al.

Physical Chemistry Chemical Physics, 2009, 11 (44), pp.10299-10310. ⟨10.1039/B912518C⟩

Article dans une revue istex hal-03258837v1

Conformational and Cs + complexation properties of norbadione-A: a molecular modeling study

R. Schurhammer , Romain Diss , B. Spiess , G. Wipff

Physical Chemistry Chemical Physics, 2008, 10 (4), pp.495-505. ⟨10.1039/b712836c⟩

Article dans une revue hal-04867993v1

Synergistic effect of dicarbollide anions in liquid-liquid extraction: a molecular dynamics study at the octanol-water interface

Guillaume Chevrot , Rachel Schurhammer , Georges Wipff

Physical Chemistry Chemical Physics, 2007, 9 (16), pp.1991-2003. ⟨10.1039/b616753e⟩

Article dans une revue istex hal-03258858v1

Molecular dynamics study of dicarbollide anions in nitrobenzene solution and at its aqueous interface. Synergistic effect in the Eu(III) assisted extraction

Guillaume Chevrot , Rachel Schurhammer , Georges Wipff

Physical Chemistry Chemical Physics, 2007, 9 (44), pp.5928-5938

Article dans une revue hal-02977110v1

Solvation of uranium hexachloro complexes in room-temperature ionic liquids. A molecular dynamics investigation in two liquids

Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2007, 111 (18), pp.4659-4668. ⟨10.1021/jp0663154⟩

Article dans une revue hal-03165796v1

Supramolecular interactions of cryptates in concentrated solutions: the effect of solvent and counterions investigated by MD simulations

Pierre Jost , Nicolas Galand , Rachel Schurhammer , Georges Wipff

Solvent Extraction and Ion Exchange, 2007, 25 (2), pp.257-271. ⟨10.1080/07366290601169451⟩

Article dans une revue hal-03165797v1

Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid: comparison of different solvent models

Guillaume Chevrot , Rachel Schurhammer , Georges Wipff

Physical Chemistry Chemical Physics, 2006, 8 (36), pp.4166-4174. ⟨10.1039/b608218a⟩

Article dans une revue istex hal-03164480v1

Surfactant Behavior of “Ellipsoidal” Dicarbollide Anions: A Molecular Dynamics Study

G. Chevrot , R. Schurhammer , G. Wipff

Journal of Physical Chemistry B, 2006, 110 (19), pp.9488-9498. ⟨10.1021/jp060930q⟩

Article dans une revue istex hal-04868740v1

Photophysical and structural impact of phosphorylated anions associated to lanthanide complexes in water

Loic Charbonniere , Rachel Schurhammer , Samir Mameri , Georges Wipff , Raymond Ziessel

Inorganic Chemistry, 2005, 44 (20), pp.7151-7160. ⟨10.1021/ic051033o⟩

Article dans une revue hal-03165783v1

Effect of the TBP and Water on the Complexation of Uranyl Nitrate and the Dissolution of Nitric Acid into Supercritical CO2. A Theoretical Study

Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry A, 2005, 109 (23), pp.5208-5216. ⟨10.1021/jp051029y⟩

Article dans une revue hal-00016640v1

Aqueous interfaces with hydrophobic room-temperature ionic liquids: A molecular dynamics study

Alain Chaumont , Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2005, 109 (40), pp.18964-18973. ⟨10.1021/jp052854h⟩

Article dans une revue istex hal-03080905v1

Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride

Michael Buhl , Alain Chaumont , Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2005, 109 (39), pp.18591-18599. ⟨10.1021/jp0518299⟩

Article dans une revue hal-02934016v1

Extraction d'ions par le CO 2 supercritique. Apport des simulations de Dynamique Moléculaire.

Rachel Schurhammer

L'Actualité Chimique, 2004, 273, pp.23-28

Article dans une revue hal-03600905v1

Accumulation of host-guest ion complexes with different counterions at the water-supercritical CO2 interface: a molecular dynamics study

Alain Chaumont , Nicolas Galand , Rachel Schurhammer , Philippe Vayssiere , Georges Wipff

Russian Chemical Bulletin, 2004, 53 (7), pp.1459-1465. ⟨10.1023/B:RUCB.0000046241.03494.0a⟩

Article dans une revue istex hal-02977101v1

Distribution of hydrophobic ions and their counterions at an aqueous liquid-liquid interface: A Molecular Dynamics Investigation

Benoit Schnell , Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2004, 108 (7), pp.2285-2294. ⟨10.1021/jp036896m⟩

Article dans une revue istex hal-02951771v1

Peroxovanadate imidazole complexes as catalysts for olefin epoxidation: density functional study of dynamics, 51V NMR chemical shifts, and mechanism

Michael Bühl , Rachel Schurhammer , Petra Imhof

Journal of the American Chemical Society, 2004, 126 (10), pp.3310-3320. ⟨10.1021/ja039436f⟩

Article dans une revue istex hal-02986420v1

Hydronium Ion Complex of 18-Crown-6: Theory Confirms Three “Normal” Linear Hydrogen Bonds

Michael Buhl , Ralf Ludwig , Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry A, 2004, 108 (51), pp.11463-11468

Article dans une revue hal-02977085v1

Uranyl extraction by TBP from a nitric aqueous solution to SC-CO2 : MD Simulations of Phase Demixing and Interfacial Systems

Rachel Schurhammer , Georges Wipff

ACS Symposium Series, 2003, 860, pp.223-244. ⟨10.1021/bk-2003-0860.ch015⟩

Article dans une revue hal-03164479v1

Theoretical Studies on Lanthanide Cation Extraction by Picolinamides: Ligand–Cation Interactions and Interfacial Behavior

Marc Baaden , Frédéric Berny , Charles Madic , Rachel Schurhammer , Georges Wipff

Solvent Extraction and Ion Exchange, 2003, 21 (2), pp.199-220. ⟨10.1081/SEI-120018946⟩

Article dans une revue hal-02951773v1

18-Crown-6 and Its Hydrates: Bridging but Versatile Hydrogen Bonding. A Theoretical Study of Static and Dynamic Properties

Rachel Schurhammer , Philippe Vayssière , Georges Wipff

Journal of Physical Chemistry A, 2003, 107 (50), pp.11128-11138. ⟨10.1021/jp036196h⟩

Article dans une revue istex hal-02934007v1

Interfacial activity of nitric acid at the water supercritical CO2 interface: a molecular dynamics investigation

Rachel Schurhammer , Georges Wipff

New Journal of Chemistry, 2002, 26 (2), pp.229-233

Article dans une revue hal-03164469v1

Molecular dynamics study of the uranyl extraction by tri-n-butylphosphate (TBP): Demixing of water/"oil"/TBP solutions with a comparison of supercritical CO2 and chloroform

Marc Baaden , Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry B, 2002, 106 (2), pp.434-441. ⟨10.1021/jp0123785⟩

Article dans une revue istex hal-03165795v1

The 222 cryptand and its cryptates at the water/"oil" interface

Pierre Jost , Nicolas Galand , Rachel Schurhammer , Georges Wipff

Physical Chemistry Chemical Physics, 2002, 4 (2), pp.335-344. ⟨10.1039/B104662B⟩

Article dans une revue istex hal-04599701v1

Corrigendum to "About the TATB assumption : effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour" [J. Mol. Struct. (Theochem) 500 (2000) 139±155]

Rachel Schurhammer , Georges Wipff

Journal of Molecular Structure: THEOCHEM, 2001, 536 (2-3), pp.289-289. ⟨10.1016/S0166-1280(00)00860-5⟩

Article dans une revue istex hal-02934022v1

Importance of interfacial phenomena in assisted ion extraction by supercritical CO2: a molecular dynamics investigation

Rachel Schurhammer , Frédéric Berny , Georges Wipff

Physical Chemistry Chemical Physics, 2001, 3 (5), pp.647-656. ⟨10.1039/B007238I⟩

Article dans une revue hal-03165791v1

Hydrophobic Ions in TIP5P Water and at a Water−Chloroform Interface: The Effect of Sign Inversion Investigated by MD and FEP Simulations

Rachel Schurhammer , Etienne Engler , Georges Wipff

Journal of Physical Chemistry B, 2001, 105 (43), pp.10700-10708. ⟨10.1021/jp011235f⟩

Article dans une revue istex hal-04840760v1

About the TATB assumption: effect of charge reversal on transfer of large spherical ions from aqueous to non-aqueous solvents and on their interfacial behaviour

Rachel Schurhammer , Georges Wipff

Journal of Molecular Structure: THEOCHEM, 2000, 500, pp.139-155. ⟨10.1016/S0166-1280(00)00387-0⟩

Article dans une revue istex hal-02923291v1

Distribution of hydrophilic, amphiphilic and hydrophobic ions at a liquid/liquid interface

Frédéric Berny , Rachel Schurhammer , Georges Wipff

Inorganica Chimica Acta, 2000, 300, pp.384-394. ⟨10.1016/S0020-1693(99)00561-7⟩

Article dans une revue istex hal-03202450v1

Are the hydrophobic AsPh4+ and BPh4- ions equally solvated?

Rachel Schurhammer , Georges Wipff

Journal of Physical Chemistry A, 2000, 104 (47), pp.11159-11168. ⟨10.1021/jp0015731⟩

Article dans une revue istex hal-03142298v1

Are the Hydrophobic AsPh 4 + and BPh 4 - Ions Equally Solvated? A Theoretical Investigation in Aqueous and Nonaqueous Solutions Using Different Charge Distributions

R. Schurhammer , G. Wipff

Journal of Physical Chemistry A, 2000, 105 (1), pp.292-292. ⟨10.1021/jp0043571⟩

Article dans une revue hal-04840783v1

Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands: a quantum mechanics study

Marc Baaden , Frédéric Berny , Christian Boehme , Nicolas Muzet , Rachel Schurhammer et al.

Journal of Alloys and Compounds, 2000, 303, pp.104-111. ⟨10.1016/S0925-8388(00)00657-5⟩

Article dans une revue hal-02956544v1

Halide anion recognition in water by a hexaprotonated octaaza-cryptand: A molecular dynamics investigation

Pierre Jost , Rachel Schurhammer , Georges Wipff

Chemistry - A European Journal, 2000, 6 (23), pp.4257-4264. ⟨10.1002/1521-3765(20001201)6:23<4257::aid-chem4257>3.0.co;2-7⟩

Article dans une revue istex hal-03136794v1

About the TATB hypothesis: solvation of the Asϕ4+ and Bϕ4- ions and their tetrahedral and spherical analogues in aqueous/nonaqueous solvents and at a water–chloroform interface

Rachel Schurhammer , Georges Wipff

New Journal of Chemistry, 1999, 23 (4), pp.381-392. ⟨10.1039/A900442D⟩

Article dans une revue istex hal-04916022v1

Interaction of M3+ lanthanide cations with phosphoryl containing (alkyl)(3)P=O versus (alkyl-O)(3)P=O ligands: steric effects are more important than basicity effects

Rachel Schurhammer , Vincent Erhart , Laurent Troxler , Georges Wipff

Journal of the Chemical Society-Perkin Transactions 2, 1999, 28 (11), pp.2423-2431

Article dans une revue hal-03049606v1

Theoretical estimates of solid-fluid Ca isotopes fractionation in plants and soils

Merlin Méheut , Magali Benoît , Rachel Schurhammer , Anne-Désirée Schmitt

Goldschmidt 2019, Aug 2019, Barcelone, Spain

Poster de conférence hal-05749058v1

Acid solubilization into an hydrophobic ionic liquid: the role of TBP co-solvent investigated by experiments and simulation

C. Gaillard , V. Mazan , S. Georg , O. Klimchuk , I. Billard et al.

32nd International Conference on Solution Chemistry, Aug 2011, La Grande Motte, France

Communication dans un congrès in2p3-01018403v1

Solvation and complexation of ions in ionic liquids: spectroscopic and theoretical studies

C. Gaillard , I. Billard , O. Klimchuk , V. Mazan , S. Georg et al.

Fray International Symposium - Molten salts and Ionic Liquids, Nov 2011, Cancun, Mexico

Communication dans un congrès in2p3-01018397v1

Separation of radioactive cations by liquid-liquid extraction: computer simulations of water / oil solutions of salts and ionophores

Marc Baaden , F. Berny , N. Muzet , R. Schurhammer , Laurent Troxler et al.

Euradwaste 1999: radioactive Waste Management Strategies and Issues, Fifth European Commission Conference on Radioactive Waste Management and Disposal and Decommissioning, Nov 1999, Luxembourg, Luxembourg. pp.390-393

Communication dans un congrès hal-03920295v1

Theoretical studies of structures of vanadate complexes in aqueous solution

Michael Buhl , Frank Mauschick , Rachel Schurhammer

High Performance Computing in Science and Engineering, Munich 2002, Springer-Verlag Berlin, pp.189-199, 2003, 3-540-00474-2. ⟨10.1007/978-3-642-55526-8_16⟩

Chapitre d'ouvrage istex hal-02986419v1

MD Simulations on Ions and Ionophores at a Liquid-Liquid Interface: from Adsorption to Recognition

F. Berny , N. Muzet , R. Schurhammer , L. Troxler , G. Wipff

Current Challenges on Large Supramolecular Assemblies, Springer Netherlands, pp.221-248, 1999, ⟨10.1007/978-94-011-5284-6_16⟩

Chapitre d'ouvrage istex hal-05748744v1

Simulations par dynamique moléculaire de la solvatation et du comportement interfacial d'espèces hydrophobes. Application à l'hypothèse TATB et à l'extraction liquide/liquide de cations par le CO2 supercritique.

Schurhammer Rachel

Chimie. Université Louis Pasteur - Strasbourg I, 2001. Français. ⟨NNT : ⟩

Thèse tel-00292205v1

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