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Publications associées (32)

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Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Rosario Scopelliti, Kay Severin, Anne-Clémence Corminboeuf, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Zhaowen Dong, Jacob Terence Blaskovits

Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...

2021

Coarse graining and large-N behavior of the d-dimensional N-clock model

Matthias Benjamin Ruf

We study the asymptotic behavior of the N-clock model, a nearest neighbors ferromagnetic spin model on the d-dimensional cubic epsilon-lattice in which the spin field is constrained to take values in a discretization S-N of the unit circle S-1 consisting o ...

2021

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

Photo- and thermally-induced electronic and structural dynamics in perovskites and transition metal oxides

Oliviero Cannelli

In this thesis, we exploited optical and X-ray pump-probe methods in a synergistic approach to study the interplay of the electronic, spin and structural degrees of freedom in two class of complex systems relevant for solar energy conversion applications: ...

EPFL2021

A Magic Angle Spinning Activated O-17 DNP Raser

David Lyndon Emsley, Michael Allan Hope, Snaedis Björgvinsdóttir

In the raser effect, a sample spontaneously emits continuous radiofrequency radiation, allowing exceptionally narrow NMR line widths to be recorded without applying pulses. To achieve this phenomenon, a large negative magnetization must be induced, which w ...

2021

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

Shubhajit Das

Recent advances in alkaline earth (Ae) metal hydrogenation catalysis have broadened the spectrum of potential catalysts to include candidates from the main group, providing a sustainable alternative to the commonly used transition metals. Although Ae-amide ...

2022

Understanding the design principles of organic sensitizers for highly efficient dye sensitized solar cells

Marko Stojanovic

The conversion of solar to electrical power has presented itself as a solution to meet the growing energy demand and replace our current fossil fuel dependence, which causes dramatic damages to the environment. At the heart of this challenge lies the perfo ...

EPFL2021

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Daniil Yevtushynsky

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Anne-Clémence Corminboeuf, Ivano Tavernelli, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

Assembly of High-Spin [Fe-3] Clusters by Ligand-Based Multielectron Reduction

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Davide Toniolo

The hexanuclear [Na12Fe6(tris-cyclo-salophen)(2)(THF)(14)], 1-THF, and the trinuclear [Na6Fe3(tris-cyclo-salophen)(py)(9)], 1-py, Fe(II) clusters can be easily assembled in one step from the ligand-based reduction of the [FeII(salophen)(THF)] complex. Thes ...

2020

Moire Flat Bands in Twisted Double Bilayer Graphene

Oleg Yazyev, Quansheng Wu, Seyedeh Fatemeh Haddadi Givi

We investigate twisted double bilayer graphene (TDBG), a four-layer system composed of two AB-stacked graphene bilayers rotated with respect to each other by a small angle. Our ab initio band structure calculations reveal a considerable energy gap at the c ...

AMER CHEMICAL SOC2020

Unconventional Spin Relaxation Involving Localized Vibrational Modes in Ho Single-Atom Magnets

Harald Brune, Stefano Rusponi, Marina Pivetta, Jan Gui-Hyon Dreiser, Pietro Gambardella, Fabio Donati, Christian Wäckerlin, Aparajita Singha, Romana Baltic, Katharina Johanna Diller

We investigate the spin relaxation of Ho single atom magnets on MgO/Ag(100) as a function of temperature and magnetic field. We find that the spin relaxation is thermally activated at low field, while it remains larger than 1000 s up to 30 K and 8 T. This ...

AMER PHYSICAL SOC2020