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View article: Spin liquid state in a three-dimensional pyrochlore-like frustrated magnet
Spin liquid state in a three-dimensional pyrochlore-like frustrated magnet Open
The three-dimensional frustrated spin lattice in MgCrGaO4, where Cr3+ ions occupy a pyrochlore-like network, exemplifies a quantum magnet with competing interactions, macroscopic degeneracy, and exotic low-energy excitations. Using thermod…
View article: Hydrogen densification in carbon nanopore confinement: Insights from small-angle neutron scattering using a hierarchical contrast model
Hydrogen densification in carbon nanopore confinement: Insights from small-angle neutron scattering using a hierarchical contrast model Open
This study reports on the low-pressure hydrogen (H2) and deuterium (D2) physisorption processes in nanoporous activated carbon cloth at supercritical temperatures. In-situ small-angle neutron scattering (SANS) is employed as a hydrogen-sen…
View article: How much water is there within calcium silicate hydrates? Probing water dynamics by Inelastic Neutron Scattering and Molecular Dynamics Simulations
How much water is there within calcium silicate hydrates? Probing water dynamics by Inelastic Neutron Scattering and Molecular Dynamics Simulations Open
Calcium silicate hydrate (C-S-H) is a disordered, nanocrystalline material acting as the primary binding phase in Portland cement. Thin films of water are present on the surfaces and inside the nanopores of C-S-H and related phases such as…
View article: How much water is there within calcium silicate hydrates? Probing water dynamics by Inelastic Neutron Scattering and Molecular Dynamics Simulations
How much water is there within calcium silicate hydrates? Probing water dynamics by Inelastic Neutron Scattering and Molecular Dynamics Simulations Open
Calcium silicate hydrate (C-S-H) is a disordered, nanocrystalline material acting as the primary binding phase in Portland cement. Thin films of water are present on the surfaces and inside the nanopores of C-S-H and related phases such as…
View article: Ne, Ar, and Kr oscillators in the molecular cavity of fullerene C60
Ne, Ar, and Kr oscillators in the molecular cavity of fullerene C60 Open
We used THz (terahertz) and INS (inelastic neutron scattering) spectroscopies to study the interaction between an endohedral noble gas atom and the C60 molecular cage. The THz absorption spectra of powdered A@C60 samples (A = Ar, Ne, Kr) w…
View article: CO and CO <sub>2</sub> adsorption mechanism in Fe(pz)[Pt(CN) <sub>4</sub> ] probed by neutron scattering and density-functional theory calculations
CO and CO <sub>2</sub> adsorption mechanism in Fe(pz)[Pt(CN) <sub>4</sub> ] probed by neutron scattering and density-functional theory calculations Open
We study the binding mechanism of CO and CO 2 in the porous spin-crossover compound Fe(pz)[Pt(CN) 4 ] by combining neutron diffraction (ND), inelastic neutron scattering (INS) and density–functional theory (DFT) calculations.
View article: Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe<sub>2</sub> and WSe<sub>2</sub>
Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe<sub>2</sub> and WSe<sub>2</sub> Open
Machine-learning molecular dynamics simulations pave the way to completely treat the anharmonicity of phonons. Low-energy anharmonic modes in transition-metal dichalcogenides drive the thermal and transport properties.
View article: A combined inelastic neutron scattering and simulation study of the <sup>3</sup>He@C<sub>60</sub> endofullerene
A combined inelastic neutron scattering and simulation study of the <sup>3</sup>He@C<sub>60</sub> endofullerene Open
Uniting inelastic neutron scattering and numerical simulations to fully understand the dynamics of 3 He atoms confined within C 60 cages.
View article: Insight into friction in carbon nanotubes: guest-host interactions and thermal-driven pinning and unpinning in nanopeapods
Insight into friction in carbon nanotubes: guest-host interactions and thermal-driven pinning and unpinning in nanopeapods Open
International audience
View article: Probing the SO<sub>2</sub>Adsorption Mechanism in Hofmann Clathrates via Inelastic Neutron Scattering and Density Functional Theory Calculations
Probing the SO<sub>2</sub>Adsorption Mechanism in Hofmann Clathrates via Inelastic Neutron Scattering and Density Functional Theory Calculations Open
International audience
View article: Probing the SO$_2$ adsorption mechanism in Hofmann clathrates via inelastic neutron scattering and density functional theory calculations
Probing the SO$_2$ adsorption mechanism in Hofmann clathrates via inelastic neutron scattering and density functional theory calculations Open
The adsorption mechanism of SO2 in the Hofmann-like coordination polymer Fe(pz)[Pt(CN)4] is studied using inelastic neutron scattering and density functional theory calculations. We find that the most important spectral change upon gas ads…
View article: Panther — the new thermal neutron time-of-flight spectrometer at the ILL
Panther — the new thermal neutron time-of-flight spectrometer at the ILL Open
Panther is a new high-flux medium-resolution direct-geometry thermal-neutron time-of-flight spectrometer at the Institut Laue-Langevin (ILL). It is designed for inelastic neutron-scattering measurements of excitations in condensed matter u…
View article: Manipulation of the crystalline phase diagram of hydrogen through nanoscale confinement effects in porous carbons
Manipulation of the crystalline phase diagram of hydrogen through nanoscale confinement effects in porous carbons Open
Confinement of H 2 in subnanometre pores of microporous carbon stabilizes the lowest energy crystal confirmation at higher temperatures. Change in H 2 phase behaviour shown to be caused by severe loss of rotational freedom and energy upon …
View article: Experimental determination of the interaction potential between a helium atom and the interior surface of a C<sub>60</sub> fullerene molecule.
Experimental determination of the interaction potential between a helium atom and the interior surface of a C<sub>60</sub> fullerene molecule. Open
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Nonbonded interactions between neutral atoms or molecules are dominated by repulsive forces at a short range and attra…
View article: Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule
Experimental determination of the interaction potential between a helium atom and the interior surface of a C60 fullerene molecule Open
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Nonbonded interactions between neutral atoms or molecules are dominated by repulsive forces at a short range and attra…
View article: Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements
Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements Open
Temperature-dependent dynamic structure factors S(Q, ω) for liquid water have been calculated using a composite model, which is based on the decoupling approximation of the mean square displacement of the water molecules into diffusion and…
View article: Spin–phonon coupling and thermodynamic behaviour in YCrO <sub>3</sub> and LaCrO <sub>3</sub> : inelastic neutron scattering and lattice dynamics
Spin–phonon coupling and thermodynamic behaviour in YCrO <sub>3</sub> and LaCrO <sub>3</sub> : inelastic neutron scattering and lattice dynamics Open
We report detailed temperature-dependent inelastic neutron scattering and ab initio lattice dynamics investigation of magnetic perovskites YCrO 3 and LaCrO 3 . The magnetic neutron scattering from the Cr ions exhibits significant changes w…
View article: CCDC 1939735: Experimental Crystal Structure Determination
CCDC 1939735: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1939734: Experimental Crystal Structure Determination
CCDC 1939734: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1939733: Experimental Crystal Structure Determination
CCDC 1939733: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1939736: Experimental Crystal Structure Determination
CCDC 1939736: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case
Solid wetting-layers in inorganic nano-reactors: the water in imogolite nanotube case Open
The discovery of an original structure of the water at the inner surface of inorganic aluminogermanate nanotubes and its specific dynamics are reported, based on density functional theory molecular dynamics and inelastic neutron scattering.
View article: Importance of Axial Symmetry in Elucidating Lanthanide–Transition Metal Interactions
Importance of Axial Symmetry in Elucidating Lanthanide–Transition Metal Interactions Open
In this paper, we experimentally study and model the electron donating character of an axial diamagnetic Pd2+ ion in four metalloligated lanthanide complexes of formula [PPh4][Ln{Pd(SAc)4}2] (SAc- = thioacetate, Ln = Tb, Dy, Ho, and Er). A…