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Publications associées (487)

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

2020

Exploring the role of halide mixing in lead-free BZA(2)SnX(4) two dimensional hybrid perovskites

Giulia Grancini, Valentin Ianis Emmanuel Queloz

The role of halide substitution in a lead-free 2D hybrid perovskite is investigated on the BZA(2)SnX(4) (BZA = benzylammonium; X = Cl, Br and I) system, by reporting the synthesis and the structural analysis by means of single-crystal X-ray diffraction dat ...

ROYAL SOC CHEMISTRY2020

Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling

Yimon Aye, Lingxi Wang

Recent Advances: Herein, we focus on the first step of this process, electrophile sensing. Electrophile sensing is typically a deceptively simple reaction between the thiol of a protein cysteine, of which there are around 200,000 in the human proteome, and ...

MARY ANN LIEBERT, INC2019

Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

Marinella Mazzanti

The uranyl(V) complexes UO2(dbm)(2)K(18C6) (dbm = dibenzoylmethanate) and UO2(L)(L = 2-(4-tolyl)-1,3-bis(quinolyl)malondiiminate), exhibiting diamond-shaped U2O2 and triangular-shaped U3O3 cores respectively with 5f(1)-5f(1 )and 5f(1)-5f(1)-5f(1) ...

AMER CHEMICAL SOC2019

Small Molecule Activation by Multimetallic Uranium Complexes

Marta Falcone

The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...

EPFL2019

Direct observation of photo-mechanical stiffness in alkanethiol-capped gold nanoparticles supracrystals by ultrafast small-angle electron diffraction

Francesco Stellacci, Fabrizio Carbone, Giulia Fulvia Mancini, Tatiana Latychevskaia, Javier Reguera Gomez, Francesco Pennacchio

We demonstrate that ultrastiff bonding between nanoparticles can be engineered by ad hoc assemblies of ligands, reaching strengths comparable to that of strong covalent bonds. Our observation relies on femtosecond small-angle electron diffraction. ...

E D P SCIENCES2019

X-Ray Nanotomography of Individual Pulp Fibre Bonds Reveals the Effect of Wall Thickness on Contact Area

Fibre bonds play an essential role in various properties of paper. Much research has focused on their strength, but the determination of the actual contact area also provides a challenge. Many of the research methods rely on optical tools, which are restri ...

2019

Cross-Reactive Alginate Derivatives for the Production of Dual Ionic−Covalent Hydrogel Microspheres Presenting Tunable Properties for Cell Microencapsulation

Sandrine Gerber, Aurélien Bornet, François Rémi Pierre Noverraz, Luca Szabó

The production of hydrogel micropsheres (MS) presenting physical, mechanical, and biological properties which can be modulated by their chemical composition is required to enlarge the panel of biomaterials for cell transplantation therapies. Functionalizat ...

2019

Local photo-mechanical stiffness revealed in gold nanoparticles supracrystals by ultrafast small-angle electron diffraction

Francesco Stellacci, Fabrizio Carbone, Giulia Fulvia Mancini, Tatiana Latychevskaia, Javier Reguera Gomez, Francesco Pennacchio

We demonstrate that highly ordered two-dimensional crystals of ligand-capped gold nanoparticles display a local photo-mechanical stiffness as high as that of solids such as graphite. In out-of-equilibrium electron diffraction experiments, a strong temperat ...

AMER INST PHYSICS2019

Dimensional crossover in the SU(4) Heisenberg model in the six-dimensional antisymmetric self-conjugate representation revealed by quantum Monte Carlo and linear flavor-wave theory

Frédéric Mila, Francisco Hyunkyu Kim, Karlo Penc

Using linear flavor-wave theory (LFWT) and auxiliary field quantum Monte Carlo (QMC), we investigate the properties of the SU(4) Heisenberg model on the anisotropic square lattice in the fully antisymmetric six-dimensional irreducible representation, a mod ...

AMER PHYSICAL SOC2019

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