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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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.

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.

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.


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.

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.

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.


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.

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.

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.

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.

Exciting vibrons in both frontier orbitals of a single hydrocarbon molecule on graphene Article de journal

A Mehler; N Néel; M -L Bocquet; J Kröger

Journal of Physics Condensed Matter, 31 (6), 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.

Spin in a Closed-Shell Organic Molecule on a Metal Substrate Generated by a Sigmatropic Reaction Article de journal

M -L Bocquet; N Lorente; R Berndt; M Gruber

Angewandte Chemie - International Edition, 58 (3), p. 821–824, 2019.


Water Dynamics in Concentrated Electrolytes: Local Ion Effect on Hydrogen-Bond Jumps Rather than Collective Coupling to Ion Clusters Article de journal

Guillaume Stirnemann; Pavel Jungwirth; D Laage

Proceedings of the National Academy of Sciences of the United States of America, 115 (22), p. E4953-E4954, 2018, ISSN: 0027-8424, (WOS:000433283700001).

Elemental Identification by Combining Atomic Force Microscopy and Kelvin Probe Force Microscopy Article de journal

F Schulz; J Ritala; O Krejčí; A P Seitsonen; A S Foster; P Liljeroth

ACS Nano, 12 (6), p. 5274–5283, 2018.

Epitaxial Synthesis of Blue Phosphorene Article de journal

W Zhang; H Enriquez; Y Tong; A Bendounan; A Kara; A P Seitsonen; A J Mayne; G Dujardin; H Oughaddou

Small, 14 (51), 2018.

Electrostatic Interaction across a Single-Layer Carbon Shell Article de journal

R Stania; A P Seitsonen; D Kunhardt; B Büchner; A A Popov; M Muntwiler; T Greber

Journal of Physical Chemistry Letters, 9 (13), p. 3586–3590, 2018.

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