Publications associées à D electron count

The convexity condition of density-functional theory

It has long been postulated that within density-functional theory (DFT), the total energy of a finite electronic system is convex with respect to electron count so that 2E(v)[N-0]

Aip Publishing2023

A Mesoionic Diselenolene Anion and the Corresponding Radical Dianion

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Cesare Berton, Abdusalom Suleymanov, Zhaowen Dong

Dichalcogenolenes are archetypal redox non-innocent ligands with numerous applications. Herein, we describe a diselenolene ligand with fundamentally different electronic properties. By selenation of a C2-protected imidazolium salt, we have prepared a mesoi ...

2022

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

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

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

Constraining the response factors of an extractive electrospray ionization mass spectrometer for near-molecular aerosol speciation

Julia Schmale, Imad El Haddad, Yandong Tong

Online characterization of aerosol composition at the near-molecular level is key to understanding chemical reaction mechanisms, kinetics, and sources under various atmospheric conditions. The recently developed extractive electrospray ionization time-of-f ...

2021

Half-clathrochelate Complexes as Versatile Links in Supramolecular Chemistry

Erica Giraldi

Clathrochelate complexes have been widely investigated with different size and shape and used as building blocks for the obtainment of discrete supramolecular architectures. These clathrochelate complexes are very stable and kinetically inert complexes. A ...

EPFL2021

Sensing the Spin of an Individual Ce Adatom

Wolf-Dieter Schneider, Markus Ternes

The magnetic moment of rare earth elements originates from electrons in the partially filled 4f orbitals. Accessing this moment electrically by scanning tunneling spectroscopy is hampered by shielding of outerlying orbitals. Here, we show that we can detec ...

AMER PHYSICAL SOC2020

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

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Highly selective immobilized bimetallic Ni-Au nanoparticle catalyst for the partial hydrogenation of m-dinitrobenzene

Paul Joseph Dyson, Lioubov Kiwi, Oliver Anthony Beswick, Fernando Cardenas Lizana, Daniel André Samuel Lamey

Transition metal nanoparticles (NPs) are extensively used as catalysts for a wide and diverse range of organic transformations when immobilized on appropriate solid supports. We describe the development of a highly active and highly selective heterogeneous ...

Elsevier Science Bv2017

Time-resolved X-ray and Optical Studies of Metalloproteins and Iridium Complexes

Mahsa Silatani

A wide variety of physicochemical processes at a molecular level, in particular charge or energy transfer, electronic and vibrational relaxation, are at the origin of biological functionality of proteins and organometallic compounds. The work reported in t ...

EPFL2015

Origin of Perpendicular Magnetic Anisotropy and Large Orbital Moment in Fe Atoms on MgO

Harald Brune, Stefano Rusponi, Marina Pivetta, Jan Gui-Hyon Dreiser, Pietro Gambardella, Fabio Donati, Luca Gragnaniello, Giulia Elisabetta Pacchioni

We report on the magnetic properties of individual Fe atoms deposited on MgO(100) thin films probed by x-ray magnetic circular dichroism and scanning tunneling spectroscopy. We show that the Fe atoms have strong perpendicular magnetic anisotropy with a zer ...

American Physical Society2015

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

Determination of the molecular structure of the short-lived light-induced high-spin state in the spin-crossover compound [Fe(6-mepy)(3)tren](PF6)(2)

Philip Pattison, Pradip Chakraborty, Antoine Tissot

In the spin-crossover compound Fe(6-mepy)(3)tren(2), (6-mepy)(3)tren=tris{4-[(6-methyl)-2-pyridyl]-3-aza-butenyl}amine, the high-spin state can be populated as a metastable state below the thermal transition temperature via irradiation into the meta ...

Amer Physical Soc2013

Ag-44(SR)(30)(4-): a silver-thiolate superatom complex

Francesco Stellacci, Kellen Michael Harkness

Intensely and broadly absorbing nanoparticles (IBANs) of silver protected by arylthiolates were recently synthesized and showed unique optical properties, yet question of their dispersity and their molecular formulas remained. Here IBANs are identified as ...

2012

Spectroscopy on Rydberg states of sodium atoms on the surface of helium nanodroplets

Marcel Drabbels, Evgeniy Loginov

One- and two-photon excitation spectra of sodium atoms on the surface of helium droplets are reported. The spectra are recorded by monitoring the photoionization yield of desorbed atoms as function of excitation frequency. The excitation spectra involving ...

American Chemical Society2011

Ultrafast Nonadiabatic Fragmentation Dynamics of Doubly Charged Uracil in a Gas Phase

Ivano Tavernelli, Pablo Lopez Tarifa

A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion ...

2011

First-Principles Modeling of Optically Active Organic Molecules in Solar Cell Devices and Biological Environments

Jun Ren

With the increasing cognition of the importance of organic molecules, they are widely applied in printing, biological and pharmacological fields, because of their special capabilities of harvesting solar light, scavenging free radicals, and chelating metal ...

EPFL2011