Katia Le Barbu-Debus

Chargée de Recherche CNRS
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Publications

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Modeling the Vibrational Circular Dichroism Spectroscopy of Phenylcyclohexanediol Solvated in Dimethyl Sulfoxide Using Polarizable Molecular Dynamics

Emeline Boyer , Lou D’haese , Jessica Bowles , Sascha Jähnigen , Katia Le Barbu-Debus et al.

Journal of Physical Chemistry B, 2026, ⟨10.1021/acs.jpcb.5c05306⟩

Article dans une revue hal-05451847v1
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La section nationale handicap et la construction de revendications sur le handicap au SNCS-FSU

Marion Ink , Katia Le Barbu-Debus , Maud Leriche , Laurent Loty , Damya Souami et al.

VRS - La vie de la recherche scientifique, 2025, 443, pp.24-26

Article dans une revue hal-05437573v1
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Unveiling the conformational diversity of succinic acid: Insights from IR spectroscopy and quantum chemical calculations

Lucas da Silva Sa , Ander Camiruaga , Katia Le Barbu-Debus , Jordan Claus , Manuel Goubet et al.

Low Temperature Physics, 2024, 50 (9), pp.774-784. ⟨10.1063/10.0028183⟩

Article dans une revue hal-04713000v1
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Homochiral vs. heterochiral preference in chiral self-recognition of cyclic diols

Jennifer Dupont , Beppo Hartwig , Katia Le Barbu-Debus , Valéria Lepère , Regis Guillot et al.

Physical Chemistry Chemical Physics, 2024, ⟨10.1039/d4cp00351a⟩

Article dans une revue hal-04504045v1
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Non-covalent interactions reveal the protein chain δ conformation in a flexible single-residue model

Zeynab Imani , V. Rao Mundlapati , Valérie Brenner , Eric Gloaguen , Katia Le Barbu-Debus et al.

Chemical Communications, 2023, ⟨10.1039/D2CC06658K⟩

Article dans une revue hal-03923111v1
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Induced photoelectron circular dichroism onto an achiral chromophore

Etienne Rouquet , Madhusree Roy Chowdhury , Gustavo A Garcia , Laurent Nahon , Jennifer Dupont et al.

Nature Communications, 2023, 14 (1), pp.6290. ⟨10.1038/s41467-023-42002-1⟩

Article dans une revue hal-04239788v1
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How change in chirality prevents β-amyloid type interaction in a protonated cyclic dipeptide dimer

Katia Le Barbu-Debus , Ariel Pérez-Mellor , Valéria Lepère , Anne Zehnacker

Physical Chemistry Chemical Physics, 2022, 24 (33), pp.19783 - 19791. ⟨10.1039/d2cp03110h⟩

Article dans une revue hal-03788936v1
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How Crystal Symmetry Dictates Non-Local Vibrational Circular Dichroism in the Solid State

Sascha Jähnigen , Katia Le Barbu-Debus , Régis Guillot , Rodolphe Vuilleumier , Anne Zehnacker

Angewandte Chemie International Edition, 2022, ⟨10.1002/anie.202215599⟩

Article dans une revue hal-03926814v1
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A theoretical and experimental case study of the hydrogen bonding predilection of S-methylcysteine

Venkateswara Rao Mundlapati , Zeynab Imani , Gildas Goldsztejn , Eric Gloaguen , Valérie Brenner et al.

Amino Acids, 2021, 53 (4), pp.621-633. ⟨10.1007/s00726-021-02967-z⟩

Article dans une revue hal-03186714v1
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Competition between inter and intramolecular hydrogen bond evidenced by vibrational circular dichroism spectroscopy: The case of (1S,2R)‐(−)‐cis‐1‐amino‐2‐indanol

Katia Le Barbu-Debus , Anne Zehnacker

Chirality, 2021, ⟨10.1002/chir.23362⟩

Article dans une revue hal-03356734v1
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Structure and Collision-Induced Dissociation of the protonated cyclo His-Phe Dipeptide: Mechanistic Studies and Stereochemical Effects

Ariel Pérez-Mellor , Katia Le Barbu-Debus , Valeria Lepere , Ivan Alata , Riccardo Spezia et al.

The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2021, 75 (6), ⟨10.1140/epjd/s10053-021-00173-w⟩

Article dans une revue hal-03249830v1
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Solid‐state synthesis of cyclo LD‐diphenylalanine: A chiral phase built from achiral subunits

Ariel Pérez‐mellor , Katia Le Barbu-Debus , Anne Zehnacker

Chirality, 2020, 32 (5), pp.693-703. ⟨10.1002/chir.23195⟩

Article dans une revue hal-02571724v1
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Homochiral vs. heterochiral sodium core dimers of tartaric acid esters: A mass spectrometry and vibrational spectroscopy study

Katia Le Barbu-Debus , Debora Scuderi , Valéria Lepère , Anne Zehnacker

Journal of Molecular Structure, 2020, 1205, pp.127583. ⟨10.1016/j.molstruc.2019.127583⟩

Article dans une revue hal-02441869v1
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Assessing Cluster Models of Solvation for the Description of Vibrational Circular Dichroism Spectra: Synergy between Static and Dynamic Approaches

Katia Le Barbu-Debus , Jessica Bowles , Sascha Jähnigen , Carine Clavaguéra , Florent Calvo et al.

Physical Chemistry Chemical Physics, 2020, 22 (45), pp.26047-26068. ⟨10.1039/D0CP03869E⟩

Article dans une revue hal-03014777v1
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Conformation control through concurrent N–H⋯S and N–H⋯O=C hydrogen bonding and hyperconjugation effects

Zeynab Imani , Venkateswara Rao Mundlapati , Gildas Goldsztejn , Valerie Brenner , Eric Gloaguen et al.

Chemical Science, 2020, 11, pp.9191-9197. ⟨10.1039/D0SC03339A⟩

Article dans une revue hal-02917912v1
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Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of ( S )-1-indanol

Katia Le Barbu-Debus , Arne Scherrer , Aude Bouchet , Daniel Sebastiani , Rodolphe Vuilleumier et al.

Physical Chemistry Chemical Physics, 2018, 20 (21), pp.14635-14646. ⟨10.1039/c8cp01695j⟩

Article dans une revue hal-02070261v1

Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies

Valéria Lepère , Katia Le Barbu-Debus , Carine Clavaguera , D. Scuderi , Giovanni Piani et al.

Physical Chemistry Chemical Physics, 2016, 18 (3), pp.1807-18017. ⟨10.1039/c5cp06768e⟩

Article dans une revue hal-01356198v1

Photofragmentation mechanisms in protonated chiral cinchona alkaloids

Sunil Kumar , Bruno Lucas , Jacqueline Fayeton , Debora Scuderi , Ivan Alata et al.

Physical Chemistry Chemical Physics, 2016, 18 (32), pp.22668 - 22677. ⟨10.1039/C6CP04041A⟩

Article dans une revue hal-01385253v1

Conformational Analysis of Quinine and Its Pseudo Enantiomer Quinidine: A Combined Jet-Cooled Spectroscopy and Vibrational Circular Dichroism Study

A. Sen , Alexandra Bouchet , V. Lepere , Barbu-Debus K. Le , D. Scuderi et al.

Journal of Physical Chemistry A, 2012, 116 (32), pp.8334-8344. ⟨10.1021/jp3047888⟩

Article dans une revue hal-00755557v2

Jet-cooled hydrates of Chiral (S) 1,2,3,4-tetrahydro-3-isoquinoline methanol (THIQM): structure and mechanism of formation

Katia Le Barbu-Debus , Ananya Sen , Michel Broquier , Anne Zehnacker-Rentien

Physical Chemistry Chemical Physics, 2011, 13, pp.13985-13991. ⟨10.1039/c1cp20939f⟩

Article dans une revue hal-00915267v1

The role of weak hydrogen bonds in chiral recognition

D. Scuderi , Katia Le Barbu-Debus , A. Zehnacker

Physical Chemistry Chemical Physics, 2011, 13 (40), pp.17916. ⟨10.1039/C1CP20987F⟩

Article dans une revue hal-02305440v1

Chiral recognition in cinchona alkaloid protonated dimers: Mass spectrometry and UV photodissociation studies

Debora Scuderi , Philippe Maître , Flaminia Rondino , Katia Le Barbu-Debus , Valeria Lepère et al.

Journal of Physical Chemistry A, 2010, 114 (9), pp.3306-3312. ⟨10.1021/jp9094497⟩

Article dans une revue hal-03617120v1

Chiral recognition in jet-cooled complexes of (1R,2S)-(+)-cis-1-amino-2-indanol and methyl lactate: on the importance of the CH...pi interaction.

K. Le Barbu-Debus , M. Broquier , A. Mahjoub , A. Zehnacker-Rentien

Physical Chemistry Chemical Physics, 2009, 11 (35), pp.7589-98

Article dans une revue hal-00915290v1

Chiral recognition in jet-cooled complexes of (1R,2S)-(+)-cis-1-amino-2- indanol and methyl lactate: On the importance of the CH⋯π interaction

Katia Le Barbu-Debus , Michel Broquier , Ahmed Mahjoub , Anne Zehnacker-Rentien

Physical Chemistry Chemical Physics, 2009, ⟨10.1039/b906834a⟩

Article dans une revue istex hal-03617125v1

Chiral recognition between alpha-hydroxylesters: a double-resonance IR/UV study of the complexes of methyl mandelate with methyl glycolate and methyl lactate.

Katia Le Barbu-Debus , Michel Broquier , Ahmed Mahjoub , Anne Zehnacker-Rentien

Journal of Physical Chemistry A, 2008, 112 (40), pp.9731-41. ⟨10.1021/jp711546p⟩

Article dans une revue istex hal-00915259v1

Localization of electronic and vibrational energy in the jet-cooled m-cyanophenol/o-cyanophenol dimer: laser induced fluorescence and fluorescence-dip IR spectra

K. Le Barbu-Debus , M. Broquier , F. Lahmani , A. Zehnacker-Rentien

Molecular Physics, 2005, 103 (11-12), pp.1655-1662

Article dans une revue hal-00915305v1

Electronic and vibrational spectroscopy of jet-cooled m-cyanophenol and its dimer: laser-induced fluorescence and fluorescence-dip IR spectra in the S0 and S1 states

N. Seurre , K. Le Barbu-Debus , F. Lahmani , A. Zehnacker-Rentien , Jerzy Sepioł

Chemical Physics, 2003, 295 (1), pp.21-33. ⟨10.1016/J.CHEMPHYS.2003.07.009⟩

Article dans une revue istex hal-02305447v1

Formation of Hydrogen-Bonded Structures in Jet-Cooled Complexes of a Chiral Chromophore Studied by IR/UV Double Resonance Spectroscopy: Diastereoisomeric Complexes of (±)-2-Naphthyl-1-ethanol with (±)-2-Amino-1-propanol

K. Le Barbu , F. Lahmani , A. Zehnacker-Rentien

Journal of Physical Chemistry A, 2002, 106 (26), pp.6271-6278. ⟨10.1021/JP014673V⟩

Article dans une revue istex hal-02305437v1

IR-UV investigation of the structure of the 1-phenylethanol chromophore and its hydrated complexes

K. Le Barbu , F. Lahmani , M. Mons , M. Broquier , A. Zehnacker

Physical Chemistry Chemical Physics, 2001, 3 (21), pp.4684-4688. ⟨10.1039/b105036m⟩

Article dans une revue istex hal-00915440v1

IR-UV investigation of the structure of the 1-phenylethanol chromophore and its hydrated complexes

K. Le Barbu , F. Lahmani , M. Mons , M. Broquier , A. Zehnacker-Rentien

Physical Chemistry Chemical Physics, 2001, 3, pp.4684-4688. ⟨10.1039/b105036m⟩

Article dans une revue istex hal-00144687v1

Spectroscopic studies of enantiomeric discrimination in jet-cooled chiral complexes

K. Le Barbu , A. Zehnacker-Rentien , F. Lahmani , M. Mons , F. Piuzzi et al.

Chirality, 2001, 13 (10), pp.715-721. ⟨10.1002/chir.10016⟩

Article dans une revue istex hal-00144704v1

Microsolvation of similar-sized aromatic molecules: Photoelectron spectroscopy of bithiophene–, azulene–, and naphthalene–water anion clusters

J. Schiedt , W. Knott , K. Le Barbu , E. Schlag , R. Weinkauf

The Journal of Chemical Physics, 2000, 113 (21), pp.9470-9478. ⟨10.1063/1.1319874⟩

Article dans une revue hal-02305353v1

An Experimental and Theoretical Study of Jet-Cooled Complexes of Chiral Molecules: The Role of Dispersive Forces in Chiral Discrimination

K. Le Barbu , V. Brenner , Ph. Millié , F. Lahmani , A. Zehnacker-Rentien

Journal of Physical Chemistry A, 1998, 102 (1), pp.128-137. ⟨10.1021/JP972465Q⟩

Article dans une revue istex hal-02305345v1