Publications associées à Électron célibataire

Phase diagram of the J-Jd Heisenberg model on the maple leaf lattice: Neural networks and density matrix renormalization group

We microscopically analyze the nearest-neighbor Heisenberg model on the maple leaf lattice through neural quantum state (NQS) and infinite density matrix renormalization group (iDMRG) methods. Embarking to parameter regimes beyond the exact dimer singlet g ...

Amer Physical Soc2024

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Federico De Biasi, Yu Rao, Dominik Józef Kubicki, Amrit Venkatesh

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

Charge fluctuations in the intermediate-valence ground state of SmCoIn5

Nicola Colonna, Vladimir N. Strocov, Neeraj Kumar

The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...

NATURE PORTFOLIO2023

Single Chip Dynamic Nuclear Polarization Microsystems

Nergiz Sahin Solmaz

Nuclear magnetic resonance (NMR) methods are powerful tools employed in many fields, including physics, chemistry, material science, biology, and medicine. The use of NMR methodologies in an even wider range of applications is often hindered by the relativ ...

EPFL2023

Controlling the magnetic and electric responses of dielectric nanoparticles via near-field coupling

Olivier Martin, Andrei Kiselev

Among the two materials families used in nanophotonics, the fundamental mode for metal nanostructures is electric, while that for dielectric nanostructures is magnetic. Consequently, the optical properties of hybrid dimers that incorporate both materials h ...

2022

Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Luciano Barluzzi

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

EPFL2021

TinyPols: a family of water-soluble binitroxides tailored for dynamic nuclear polarization enhanced NMR spectroscopy at 18.8 and 21.1 T

David Lyndon Emsley, Gabriele Stevanato, Moreno Lelli, Georges Guévork Jean-Jacques Menzildjian, David Benjamin Roger Antoine Gajan

Dynamic Nuclear Polarization (DNP) has recently emerged as a key method to increase the sensitivity of solid-state NMR spectroscopy under Magic Angle Spinning (MAS). While efficient binitroxide polarizing agents such as AMUPol have been developed for MAS D ...

2020

Open and Closed Radicals: Local Geometry around Unpaired Electrons Governs Magic-Angle Spinning Dynamic Nuclear Polarization Performance

David Lyndon Emsley, Gabriele Stevanato, Yu Rao, Dominik Józef Kubicki, Moreno Lelli, Manuel Cordova, Georges Guévork Jean-Jacques Menzildjian

The development of magic-angle spinning dynamic nuclear polarization (MAS DNP) has allowed atomic-level characterization of materials for which conventional solid-state NMR is impractical due to the lack of sensitivity. The rapid progress of MAS DNP has be ...

2020

Fast and Sensitive Detection of Paramagnetic Species Using Coupled Charge and Spin Dynamics in Strongly Fluorescent Nanodiamonds

Claudia Esther Avalos

Sensing of a few unpaired electron spins, such as in metal ions and radicals, is a useful but difficult task in nanoscale physics, biology, and chemistry. Single negatively charged nitrogen-vacancy (NV-) centers in diamond offer high sensitivity and spatia ...

2019

High-Field C-13 Dynamic Nuclear Polarization in Nanodiamond

Stefano Alberti, Jean-Philippe Ansermet, Jérémy Genoud, Serguei Sekatski, Murari Soundararajan, Dongyoung Yoon

Hyperpolarization in diamond via dynamic nuclear polarization (DNP) has attracted a lot of interest for various applications as diamond exhibits extremely long C-13 spin relaxation times and has endogenous polarizing agents in the form of crystalline defec ...

2019

Hydrogen on silicene: like or unlike graphene?

Michele Pizzochero

Hydrogenation of free-standing silicene, the two-dimensional allotrope of silicon, is investigated in detail using first-principles methods and compared with the adsorption of H atoms on graphene. Similarly to graphene, chemisorption of a single H atom on ...

Royal Soc Chemistry2016

Photoinduced Nonpersistent Radicals as Polarizing Agents for X-Nuclei Dissolution Dynamic Nuclear Polarization

Giovanni Boero, Christophe Roussel, Andrea Capozzi, Jean-Noël Hyacinthe, Tian Cheng, Arnaud Comment, Jacques Van Der Klink, Tim Rolf Eichhorn

Hyperpolarization via dissolution dynamic nuclear polarization (DNP) is a versatile method to dramatically enhance the liquid-state NMR signal of X-nuclei and can be used for performing metabolic and molecular imaging. It was recently demonstrated that ins ...

American Chemical Society2015

Importance of Unpaired Electrons in Organic Electronics

Mariateresa Scarongella, Natalie Renuka Banerji

The first observation that PBBTPD, a low bandgap, ambipolar conjugated donor-acceptor (DA) polymer based on benzobisthiadiazole (BBT), possesses an open-shell singlet ground state as well as a thermally accessible triplet state is described. Similarly, int ...

Wiley-Blackwell2015

Rotation-induced recovery and bleaching in magnetic resonance

Geoffrey Bodenhausen, Diego Carnevale, Angel Joaquin Perez Linde, Srinivas Chinthalapalli

Thurber and Tycko recently described a 'bleaching effect' that occurs in magnetic resonance when solid samples that are doped with paramagnetic agents are subjected to rotation by magic angle spinning (MAS) in a static magnetic field with a rotation period ...

Royal Society of Chemistry2015

Dynamic nuclear polarisation via the integrated solid effect II: experiments on naphthalene-h(8) doped with pentacene-d(14)

Tim Rolf Eichhorn

In dynamic nuclear polarisation (DNP), also called hyperpolarisation, a small amount of unpaired electron spins is added to the sample containing the nuclear spins, and the polarisation of these unpaired electron spins is transferred to the nuclear spins b ...

Taylor & Francis2014

Low-temperature spin dynamics of a valence bond glass in Ba2YMoO6

Henrik Moodysson Rønnow, Julian Piatek

We carried out ac magnetic susceptibility measurements and muon spin relaxation spectroscopy on the cubic double perovskite Ba2YMoO6, down to 50 mK. Below similar to 1 K the muon relaxation is typical of a magnetic insulator with a spin-liquid type ground ...

Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2013

Multifrequency ESR in ET2 MnCu[N(CN)(2)](4): A radical cation salt with quasi-two-dimensional magnetic layers in a three-dimensional polymeric structure

László Forró, Bálint Náfrádi, Krisztina Nagy

The radical cation salt, ET2MnCuN(CN)(2), [ET=bis(ethylenedithio)tetrathiafulvalene] with an unusual three-dimensional anionic polymeric network is studied by x-ray diffraction, static susceptibility measurements, and electron spin resonance (ESR) at ...

2009

The theory of nuclear orientation via electron spin locking (NOVEL)

Nuclear orientation via electron spin locking (NOVEL) is a technique to orient nuclear spins embedded in a solid. Like other methods of dynamic nuclear polarization (DNP) it employs a small amount of unpaired electron spins and uses a microwave field to tr ...

Taylor & Francis2008

Gadolinium(III) ion in liquid water: structure, dynamics and magnetic interactions from first principles

Lothar Helm, Oleg Yazyev

We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the

Gd^{3+}

aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...

2007