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D electron count

Publications associées (40)

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]

Melville2023

A Mesoionic Diselenolene Anion and the Corresponding Radical Dianion

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

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

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

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, Fernando Cardenas Lizana, Daniel André Samuel Lamey, Oliver Anthony Beswick

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

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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