Publications of the theoretical chemistry group

You can find below the publication list of all members of the theoretical chemistry group at ENS. For the list of each individual member, please consult their personal webpage from the Members page.


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2022

Spectroscopic fingerprints of cavity formation and solute insertion as a measure of hydration entropic loss and enthalpic gain Article de journal

Simone Pezzotti; Federico Sebastiani; Eliane P van Dam; Sashary Ramos; Valeria Conti Nibali; Gerhard Schwaab; Martina Havenith

Angew. Chem. Int. Ed., 134 (29), p. e202203893, 2022.

Structure of the photosynthetic Calvin-Benson-Bassham sedoheptulose-1,7-bisphosphatase SBPase from the model microalgaChlamydomonas reinhardtii Article de journal

Théo Le Moigne; Martina Santoni; Lucile Jomat; Stéphane D Lemaire; Mirko Zaffagnini; Nicolas Chéron; Julien Henri

2022.

Click-Chemistry-Based Biomimetic Ligands Efficiently Capture G-Quadruplexes In Vitro and Help Localize Them at DNA Damage Sites in Human Cells Article de journal

Francesco Rota Sperti; Baptiste Dupouy; Jérémie Mitteaux; Angélique Pipier; Marc Pirrotta; Nicolas Chéron; Ibai E Valverde; David Monchaud

JACS Au, 2 (7), p. 1588-1595, 2022.

Acids at the Edge: Why Nitric and Formic Acid Dissociations at Air-Water Interfaces Depend on Depth and on Interface Specific Area. Article de journal

M de la Puente; R David; A Gomez; D Laage

J Am Chem Soc, 144 (23), p. 10524–10529, 2022.

2021

Using Activation Energies to Elucidate Mechanisms of Water Dynamics. Article de journal

ZA Piskulich; D Laage; WH Thompson

J Phys Chem A, 125 (46), p. 9941–9952, 2021.

A Model Electron Transfer Reaction in Confined Aqueous Solution. Article de journal

JF Olivieri; D Laage; JT Hynes

Chemphyschem, 22 (21), p. 2247–2255, 2021.

Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering Article de journal

Jean-François Olivieri; James T Hynes; Damien Laage

J Phys Chem Lett, 12 , p. 4319–4326, 2021.

On the role of hydrogen-bond exchanges in the spectral diffusion of water Article de journal

Zeke A Piskulich; Damien Laage; Ward H Thompson

J Chem Phys, 154 (6), p. 064501, 2021.

Cation enrichment in the ion atmosphere is promoted by local hydration of DNA Article de journal

Chun Yu Ma; Simone Pezzotti; Gerhard Schwaab; Magdalena Gebala; Daniel Herschlag; Martina Havenith

Phys. Chem. Chem. Phys., 23 (40), p. 23203–23213, 2021.

Stripping away ion hydration shells in electrical double-layer formation: Water networks matter Article de journal

Serena R Alfarano; Simone Pezzotti; Christopher J Stein; Zhou Lin; Federico Sebastiani; Sarah Funke; Claudius Hoberg; Inga Kolling; Chun Yu Ma; Katja Mauelshagen; others

Proc. Natl. Acad. Sci., 118 (47), p. e2108568118, 2021.

Molecular fingerprints of hydrophobicity at aqueous interfaces from theory and vibrational spectroscopies Article de journal

Simone Pezzotti; Alessandra Serva; Federico Sebastiani; Flavio Siro Brigiano; Daria Ruth Galimberti; Louis Potier; Serena Alfarano; Gerhard Schwaab; Martina Havenith; Marie-Pierre Gaigeot

J. Phys. Chem. Lett., 12 (15), p. 3827–3836, 2021.

Local Mutations Can Serve as a Game Changer for Global Protein Solvent Interaction Article de journal

Ellen M Adams; Simone Pezzotti; Jonas Ahlers; Maximilian Rüttermann; Maxim Levin; Adi Goldenzweig; Yoav Peleg; Sarel J Fleishman; Irit Sagi; Martina Havenith

JACS Au, 1 (7), p. 1076-1085, 2021.

The key role of solvent in condensation: mapping water in liquid-liquid phase-separated FUS Article de journal

Jonas Ahlers; Ellen M Adams; Verian Bader; Simone Pezzotti; Konstanze F Winklhofer; Jörg Tatzelt; Martina Havenith

Biophys. J., 120 (7), p. 1266–1275, 2021.

Size dependence of hydrophobic hydration at electrified gold/water interfaces Article de journal

Alessandra Serva; Mathieu Salanne; Martina Havenith; Simone Pezzotti

Proc. Natl. Acad. Sci., 118 (15), p. e2023867118, 2021.

The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: size and position effects Article de journal

Alessandra Serva; Martina Havenith; Simone Pezzotti

J. Chem. Phys., 155 (20), p. 204706, 2021.

Dual targeting of higher-order DNA structures by azacryptands induces DNA junction-mediated DNA damage in cancer cells Article de journal

Joanna Zell; Katerina Duskova; Leïla Chouh; Madeleine Bossaert; Nicolas Chéron; Anton Granzhan; Sébastien Britton; David Monchaud

Nucleic Acids Research, 49 (18), p. 10275-10288, 2021, ISSN: 0305-1048.

2020

Wrapping Up Hydrophobic Hydration: Locality Matters Article de journal

V Conti Nibali; S Pezzotti; F Sebastiani; D R Galimberti; G Schwaab; M Heyden; M -P Gaigeot; M Havenith

J. Phys. Chem. Lett., 11 (12), p. 4809-4816, 2020.

Protein Preferential Solvation in Water:Glycerol Mixtures Article de journal

Nicolas Chéron; Margaux Naepels; Eva Pluhařová; Damien Laage

The Journal of Physical Chemistry B, 124 (8), p. 1424-1437, 2020.

Activation energies and the extended jump model: How temperature affects reorientation and hydrogen-bond exchange dynamics in water Article de journal

Zeke A Piskulich; Damien Laage; Ward H Thompson

J Chem Phys, 153 (7), p. 074110, 2020.

Differences in thermal structural changes and melting between mesophilic and thermophilic dihydrofolate reductase enzymes Article de journal

Irene Maffucci; Damien Laage; Guillaume Stirnemann; Fabio Sterpone

Phys Chem Chem Phys, 22 (33), p. 18361–18373, 2020.

Water dynamics at electrified graphene interfaces: a jump model perspective Article de journal

Yiwei Zhang; Guillaume Stirnemann; James T Hynes; Damien Laage

Phys Chem Chem Phys, 22 , p. 10581 – 10591, 2020.

Water Structure, Dynamics, and Sum-Frequency Generation Spectra at Electrified Graphene Interfaces Article de journal

Yiwei Zhang; Hilton B de Aguiar; James T Hynes; Damien Laage

J Phys Chem Lett, 11 , p. 624–631, 2020.

An Isolated Water Droplet in the Aqueous Solution of a Supramolecular Tetrahedral Cage Article de journal

Federico Sebastiani; Trandon A Bender; Simone Pezzotti; Wan-Lu Li; Gerhard Schwaab; Robert G Bergman; Kenneth N Raymond; Dean F Toste; Teresa Head-Gordon; Martina Havenith

Proc. Natl. Acad. Sci., 117 (52), p. 32954–32961, 2020.

2019

Ions Control Interfacial Water Structure and Dynamics at Silica Surfaces Article de journal

Aashish Tuladhar; Shalaka Dewan; Simone Pezzotti; Flavio Siro Brigiano; Fabrizio Creazzo; Marie-Pierre Gaigeot; and Eric Borguet

J. Am. Chem. Soc., 142 , p. 6991-7000, 2019.

Molecular hydrophobicity at a macroscopically hydrophilic surface Article de journal

Jenée D Cyran; Michael A Donovan; Doris Vollmer; Flavio Siro Brigiano; Simone Pezzotti; Daria R Galimberti; Marie-Pierre Gaigeot; Mischa Bonn; Ellen H G Backus

Proc. Natl. Acad. Sci., 116 (5), p. 1520-1525, 2019.

Solvent effects on the vibrational spectrum of 3-hydroxyflavone Article de journal

A P Seitsonen; A Idrissi; S Protti; A Mezzetti

Journal of Molecular Liquids, 275 , p. 723–728, 2019.

Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface Article de journal

Simone Pezzotti; Daria Ruth Galimberti; Marie-Pierre Gaigeot

Phys. Chem. Chem. Phys., 21 , p. 22188-22202" doi ="10.1039/C9CP02766A, 2019.

Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate Article de journal

C -H Lim; S Ilic; A Alherz; B T Worrell; S S Bacon; J T Hynes; K D Glusac; C B Musgrave

Journal of the American Chemical Society, 141 (1), p. 272–280, 2019.

Circular dichroism and angular deviation in x-ray absorption spectra of Dy2ScN@ C80 single-molecule magnets on h-BN/Rh(111) Article de journal

T Greber; A P Seitsonen; A Hemmi; J Dreiser; R Stania; F Matsui; M Muntwiler; A A Popov; R Westerström

Physical Review Materials, 3 (1), 2019.

Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions. Article de journal

D Laage; G Stirnemann

J Phys Chem B, 123 (15), p. 3312–3324, 2019.

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