Rachel Schurhammer

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Publications

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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, In press, ⟨10.1039/d5fd00007f⟩
Article dans une revue hal-05041827 v1

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

T. Dorosh , T. Mangin , E. Engler , R. Schurhammer , A. Chaumont
ChemPhysChem, 2024, ⟨10.1002/cphc.202400768⟩
Article dans une revue hal-04806929 v1

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-04779727 v1

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

Alexis Bigo-Simon , Leandro 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-04893385 v1

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

Jennifer Rodon Fores , Miryam Criado-Gonzalez , Lucille Blandin , Jean-Yves Runser , Bernard Senger et al.
Biomacromolecules, 2023, 24 (8), pp.3794-3805. ⟨10.1021/acs.biomac.3c00445⟩
Article dans une revue hal-04976741 v1

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-04184486 v1
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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-04887384 v1

Encapsulated Neutral Ruthenium Catalyst for Substrate‐Selective Oxidation of Alcohols

Shaïma Hkiri , Maxime Steinmetz , Rachel Schurhammer , David Sémeril
Chemistry - A European Journal, 2022, 28 (58), ⟨10.1002/chem.202201887⟩
Article dans une revue hal-04022414 v1
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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-04241225 v1
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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-03223162 v1

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-03022802 v1
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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-03022796 v1
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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-03508546 v1

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-02566644 v1
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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-02435546 v1
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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-02329986 v1
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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-02465496 v1

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 in2p3-00688071 v1

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
Article dans une revue hal-02966371 v1

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-02330002 v1

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-02330007 v1

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-03252824 v1
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BTP-based ligands and their complexes with Eu3+ at “oil”/water interfaces. A molecular dynamics study

Gael Benay , Rachel Schurhammer , George Wipff
Physical Chemistry Chemical Physics, 2010, 12 (36), pp.11089. ⟨10.1039/C000772B⟩
Article dans une revue hal-04839878 v1

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-03258837 v1

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

R. Schurhammer , R. Diss , B. Spiess , G. Wipff
Physical Chemistry Chemical Physics, 2008, 10 (4), pp.495-505. ⟨10.1039/b712836c⟩
Article dans une revue hal-04867993 v1

Supramolecular interactions of cryptates in concentrated solutions

Pierre Jost , Nicolas Galand , Rachel Schurhammer , Georges Wipff
Solvent Extraction and Ion Exchange, 2007, 25 (2), pp.257-271
Article dans une revue hal-03165797 v1

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-03258858 v1

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
Article dans une revue hal-03165796 v1

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-02977110 v1

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-04868740 v1

Molecular dynamics simulations of the aqueous interface with the [BMI][PF6] ionic liquid

Guillaume Chevrot , Rachel Schurhammer , Georges Wipff
Physical Chemistry Chemical Physics, 2006, 8 (36), pp.4166-4174
Article dans une revue hal-03164480 v1
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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, 2006, 109
Article dans une revue hal-00016640 v1

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
Article dans une revue hal-03080905 v1

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-02934016 v1

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
Article dans une revue hal-02977102 v1

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
Article dans une revue hal-03165783 v1

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, pp.5208-5216
Article dans une revue hal-00015202 v1

Hydronium ion complex of 18-crown-6

Michael Buhl , Ralf Ludwig , Rachel Schurhammer , Georges Wipff
Journal of Physical Chemistry A, 2004, 108 (51), pp.11463-11468
Article dans une revue hal-02977085 v1

Distribution of hydrophobic ions and their counterions at an aqueous liquid-liquid interface

Benoit Schnell , Rachel Schurhammer , Georges Wipff
Journal of Physical Chemistry B, 2004, 108 (7), pp.2285-2294
Article dans une revue hal-02951771 v1

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
Article dans une revue hal-02977101 v1
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Extraction d'ions par le CO 2 supercritique. Apport des simulations de Dynamique Moléculaire.

Rachel Schurhammer
L'Actualité Chimique, 2004, pp.23-28
Article dans une revue hal-03600905 v1

Ion extraction to supercritical CO2. Contribution from the molecular dynamics simulations

Rachel Schurhammer
L'Actualité Chimique, 2004, pp.23-28
Article dans une revue hal-02977084 v1

Peroxovanadate imidazole complexes as catalysts for olefin epoxidation

Michael Buhl , Rachel Schurhammer , Petra Imhof
Journal of the American Chemical Society, 2004, 126 (10), pp.3310-3320
Article dans une revue hal-02986420 v1
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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-03164479 v1

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-02951773 v1

18-Crown-6 and its hydrates

Rachel Schurhammer , Philippe Vayssiere , Georges Wipff
Journal of Physical Chemistry A, 2003, 107 (50), pp.11128-11138
Article dans une revue hal-02934007 v1

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-04599701 v1

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-03164469 v1

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-03165795 v1

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-04840760 v1

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
Article dans une revue hal-02934022 v1

Importance of interfacial phenomena in assisted ion extraction by supercritical CO2

Rachel Schurhammer , Frédéric Berny , Georges Wipff
Physical Chemistry Chemical Physics, 2001, 3 (5), pp.647-656
Article dans une revue hal-03165791 v1

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-03136794 v1

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
Article dans une revue hal-03202450 v1

About the TATB assumption

Rachel Schurhammer , Georges Wipff
Journal of Molecular Structure: THEOCHEM, 2000, 500, pp.139-155
Article dans une revue hal-02923291 v1

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

Rachel Schurhammer , Georges Wipff
Journal of Physical Chemistry A, 2000, 104 (47), pp.11159-11168
Article dans une revue hal-03142298 v1

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
Article dans une revue hal-02933988 v1
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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-02956544 v1

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-04840783 v1

About the TATB hypothesis

Rachel Schurhammer , Georges Wipff
New Journal of Chemistry, 1999, 23 (4), pp.381-391
Article dans une revue hal-02923292 v1

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-04916022 v1

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 , Georges Wipff
Journal of the Chemical Society-Perkin Transactions 2, 1999, 11, pp.2423-2431
Article dans une revue hal-03049606 v1

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 in2p3-01018403 v1

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 in2p3-01018397 v1
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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-03920295 v1

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-02986419 v1