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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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.



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.

Résumé | Liens

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.

Résumé | Liens

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.

Résumé | Liens

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.

Résumé | Liens

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.

Résumé | Liens


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).


Complex supramolecular interfacial tessellation through convergent multi-step reaction of a dissymmetric simple organic precursor Article de journal

Y -Q Zhang; M Paszkiewicz; P Du; L Zhang; T Lin; Z Chen; S Klyatskaya; M Ruben; A P Seitsonen; J V Barth; F Klappenberger

Nature Chemistry, 10 (3), p. 296–304, 2018.

Résumé | Liens

An electron acceptor molecule in a nanomesh: F4TCNQ on h-BN/Rh(111) Article de journal

H Cun; A P Seitsonen; S Roth; S Decurtins; S -X Liu; J Osterwalder; T Greber

Surface Science, 678 , p. 183–188, 2018.

Résumé | Liens

Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism Article de journal

S Jähnigen; A Scherrer; R Vuilleumier; D Sebastiani

Angewandte Chemie - International Edition, 57 (40), p. 13344–13348, 2018.

Résumé | Liens

Classical Polarizable Force Field to Study Hydrated Charged Clays and Zeolites Article de journal

S Tesson; W Louisfrema; M Salanne; A Boutin; E Ferrage; B Rotenberg; V Marry

Journal of Physical Chemistry C, 122 (43), p. 24690–24704, 2018.

Résumé | Liens

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.

Résumé | Liens

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: The case of (: S)-1-indanol Article de journal

K Le Barbu-Debus; A Scherrer; A Bouchet; D Sebastiani; R Vuilleumier; A Zehnacker

Physical Chemistry Chemical Physics, 20 (21), p. 14635–14646, 2018.

Résumé | Liens

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.

Résumé | Liens

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.

Résumé | Liens

Ion-Induced Long-Range Orientational Correlations in Water: Strong or Weak, Physiologically Relevant or Unimportant, and Unique to Water or Not? Article de journal

P Jungwirth; D Laage

Journal of Physical Chemistry Letters, 9 (8), p. 2056–2057, 2018.


Metalation of Porphyrins by Lanthanide Atoms at Interfaces: Direct Observation and Stimulation of Cerium Coordination to 2H-TPP/Ag(111) Article de journal

F Bischoff; K Seufert; W Auwärter; A P Seitsonen; D Heim; J V Barth

Journal of Physical Chemistry C, 122 (9), p. 5083–5092, 2018.

Résumé | Liens

Moment propagation method for the dynamics of charged adsorbing/desorbing species at solid-liquid interfaces Article de journal

A Asta; M Levesque; B Rotenberg

Molecular Physics, 116 (21-22), p. 2965–2976, 2018.

Résumé | Liens

Proton Collision on Deoxyribose Originating from Doubly Ionized Water Molecule Dissociation Article de journal

M -A Hervé Du Penhoat; N R Moraga; M -P Gaigeot; R Vuilleumier; I Tavernelli; M -F Politis

Journal of Physical Chemistry A, 122 (24), p. 5311–5320, 2018.

Résumé | Liens

On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior Article de journal

G Fraux; A Boutin; A H Fuchs; F -X Coudert

Adsorption, 24 (3), p. 233–241, 2018.

Résumé | Liens

Roles of Hydration for Inducing Decomposition of 2-Deoxy-d-ribose by Ionization of Oxygen K-Shell Electrons Article de journal

K Fujii; Y Izumi; A Narita; K K Ghose; P López-Tarifa; A Touati; R Spezia; R Vuilleumier; M -P Gaigeot; M -F Politis; M -A H Du Penhoat; A Yokoya

Radiation Research, 189 (3), p. 264–272, 2018.

Résumé | Liens

Structure and Dynamics of Solvated Polymers near a Silica Surface: On the Different Roles Played by Solvent Article de journal

E Perrin; M Schoen; F -X Coudert; A Boutin

Journal of Physical Chemistry B, 122 (16), p. 4573–4582, 2018.

Résumé | Liens

Screened Coulombic Orientational Correlations in Dilute Aqueous Electrolytes Article de journal

L Belloni; D Borgis; M Levesque

Journal of Physical Chemistry Letters, 9 (8), p. 1985–1989, 2018.

Résumé | Liens

Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study Article de journal

A Alherz; C -H Lim; Y -C Kuo; P Lehman; J Cha; J T Hynes; C B Musgrave

Journal of Physical Chemistry B, 122 (44), p. 10179–10189, 2018.

Résumé | Liens

What Does Second-Harmonic Scattering Measure in Diluted Electrolytes? Article de journal

D Borgis; L Belloni; M Levesque

Journal of Physical Chemistry Letters, 9 (13), p. 3698–3702, 2018.

Résumé | Liens

XXIXth IUPAP Conference on Computational Physics (CCP2017) Article de journal

R Spezia; A M Saitta; R Vuilleumier

1136 (1), 2018.


Structure and Dynamics of Water Confined in Imogolite Nanotubes Article de journal

L Scalfi; G Fraux; A Boutin; F -X Coudert

Langmuir, 34 (23), p. 6748–6756, 2018.

Résumé | Liens

Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy Article de journal

A Alherz; C -H Lim; J T Hynes; C B Musgrave

Journal of Physical Chemistry B, 122 (3), p. 1278-1288, 2018, (cited By 7).

Résumé | Liens


Covalent Functionalization by Cycloaddition Reactions of Pristine Defect-Free Graphene Article de journal

L Daukiya; C Mattioli; D Aubel; S Hajjar-Garreau; F Vonau; E Denys; G Reiter; J Fransson; E Perrin; M -L Bocquet; C Bena; A Gourdon; L Simon

ACS Nano, 11 (1), p. 627–634, 2017.

Résumé | Liens

Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent Article de journal

E Duboué-Dijon; E Pluhařová; D Domin; K Sen; A C Fogarty; N Chéron; D Laage

Journal of Physical Chemistry B, 121 (29), p. 7027–7041, 2017.

Résumé | Liens

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