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.


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.

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.

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.

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.


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).

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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).


Chapter 3: A Transition State Theory Perspective for Enzymatic Reactions: Fundamentals and Applications Article de journal

J T Hynes; D Laage; I Tu~nón; V Moliner

RSC Theoretical and Computational Chemistry Series, 2017-January (9), p. 54-88, 2017, (cited By 0).

Solvation Dynamics in Liquid Water. III. Energy Fluxes and Structural Changes Article de journal

R Rey; J T Hynes

Journal of Physical Chemistry B, 121 (6), p. 1377-1385, 2017, (cited By 4).

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