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Publications associées (31)

Modelling long-range interactions in multiscale simulations of ferromagnetic materials

Doghonay Arjmand

Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic approach handles th ...

SPRINGER2020

Polyelectrolytes induce water-water correlations that result in dramatic viscosity changes and nuclear quantum effects

Sylvie Roke, Jan Dedic, Halil Ibrahim Okur

Ions interact with water via short-ranged ion-dipole interactions. Recently, an additional unexpected long-ranged interaction was found: The total electric field of ions influences water-water correlations over tens of hydration shells, leading to the Jone ...

American Association for the Advancement of Science (AAAS)2019

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Berend Smit, Anne-Clémence Corminboeuf, Benjamin André René Meyer, Senja Dominique Barthel, Laurent Alexis Clément Vannay, Amber Kashan Mace

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019

Photocatalytic system comprising a titanium-based mof

Berend Smit, Kyriakos Stylianou, Ngoc Tú Nguyên, Christopher Patrick Ireland, Stavroula Kampouri

The present invention concerns a photocatalytic system comprising or consisting of: a titanium-based metal-organic framework MOF based on or including a single ligand type or a plurality of different ligand types for generating photo-generated charge carri ...

2019

Catalyst support and solvent effects during lignin depolymerization and hydrodeoxygenation

Jeremy Luterbacher, Florent Emmanuel Héroguel

We studied and compared the hydrodeoxygenation (HDO) and depolymerization of aldehyde-stabilized lignin and 4-propylguaiacol (PG), a model lignin monomer. We demonstrated by liquid phase adsorption that PG HDO catalyzed by Ru/C can be achieved in isooctane ...

2019

Deciphering crystal packing effects in the spin crossover of six [Fe-II(2-pic)(3)]Cl-2 solvatomorphs

Sergio Vela Llausi

In this work we investigate how the crystal packing affects the spin crossover (SCO) of [Fe-II(2-pic)(3)]Cl-2. Four alcohol solvatomorphs of this compound have been reported to present a transition from a singlet low spin (LS, S = 0) to a quintet high spin ...

ROYAL SOC CHEMISTRY2019

Spatio-temporal observation of dynamical structures in order-disorder phenomena and phase transitions via Ultrafast Electron Diffraction

Francesco Pennacchio

The development of ultrafast time-resolved techniques in the last decades allowed the direct observation of out-of-equilibrium transient states and dynamical processes up to then hidden in many different fields, ranging from chemistry to solid state physic ...

EPFL2018

Scanning Probe Microscopy Characterization of Organic Self-Assembled Monolayers

Evangelia-Nefeli Athanasopoulou

As technology advances, surface coatings become more and more important to assure materials performances. In recent years, molecular coatings have found larger acceptance and uses. Among them, self-assembled monolayers (SAMs) are attractive because they ar ...

EPFL2018

How Do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Anne-Clémence Corminboeuf, Alberto Fabrizio

In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...

2018

Molecular insights in aqueous systems : from electrolyte solutions to aqueous nanoscale interfaces

Yixing Chen

The unique structure and dynamics of the water hydrogen (H)-bond network enable a multitude of structures and chemical reactions in both bulk solutions and at interfaces. The underlying molecular interactions between water and dissolved electrolytes, organ ...

EPFL2017

Unveiling the Nature of Charge Carrier Interactions by Electroabsorption Spectroscopy: An Illustration with Lead-Halide Perovskites

Jacques-Edouard Moser, Joël Teuscher, Marine Eva Fedora Bouduban, Andrés Burgos Caminal

Unravelling the nature of the interactions between photogenerated charge carriers in solar energy conversion devices is key to enhance performance. In this perspective, we discuss electroabsorption spectroscopy (EAS), as the spectral bandshape of the elect ...

Schweizerische Chemische Gesellschaft2017

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