Publications associées à Hassium

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

Five-Membered Rings Create Off-Zero Modes in Nanographene

Oleg Yazyev, Kristians Cernevics, Ziyi Wang

The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...

Amer Chemical Soc2023

Potent and selective anticancer activity of half-sandwich ruthenium and osmium complexes with modified curcuminoid ligands

Paul Joseph Dyson, Mouna Hadiji

We have recently reported a series of half-sandwich ruthenium(ii) complexes with curcuminoid ligands showing excellent cytotoxic activities (particularly ionic derivatives containing PTA (PTA = 1,3,5-triaza-7-phosphaadamantane). In the present study, new m ...

ROYAL SOC CHEMISTRY2022

Electrical transport properties of Ru1-xTixO2 films deposited by magnetron sputtering technique

Rosendo Sanjines, Silviu Cosmin Sandu

The optical and electrical properties of Ru1-xTixO2 (0

PERGAMON-ELSEVIER SCIENCE LTD2021

Arene-ruthenium(II) complexes with pyrazole-based ligands bearing a pyridine moiety: Synthesis, structure, DFT calculations, and cytotoxicity

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Two pyrazole-based ligands bearing a pyridine moiety, 3-methyl-1-(pyridin-2-yl)-5-pyrazolone (HLpy), and 3methyl-1-(pyridin-2-yl)-4-trifluoroacetyl-5-pyrazolone (HQpy,CF3), were prepared and fully characterized in the solid-state and the tautomerism of bot ...

ELSEVIER SCIENCE SA2021

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Thibaud Edouard Alistair von Erlach

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

EPFL2020

Low resistivity Ru1-xTixO2 thin films deposited by hybrid high-power impulse magnetron sputtering and direct current magnetron sputtering technique

Alireza Karimi, Arnaud Magrez, Rosendo Sanjines, Silviu Cosmin Sandu

The present paper reports on an experimental investigation of the structural, electrical and optical properties of Ru rich Ru1-xTixO2 thin films. Rutile single-phaseRu(1-x)Ti(x)O(2) thin films have been deposited by reactive hybrid High-power impulse magne ...

2019

Laue three dimensional neutron diffraction

Markus Strobl, Stavros Samothrakitis

This article presents a measurement technique and data analysis tool to perform 3D grain distribution mapping and indexing of oligocrystalline samples using neutrons: Laue three-dimensional neutron diffraction (Laue3DND). The approach builds on forward mod ...

Nature Research2019

Chiral Cyclopentadienyl Ruthenium Complexes as Versatile Catalysts for Enantioselective Transformations

Nicolai Cramer, David Kossler

Ruthenium complexes, in particular cyclopentadienyl ruthenium (II) derivatives, catalyze a vast number of transformations in the field of homogenous catalysis. Herein we describe the first synthesis of efficient chiral cationic cyclopentadienyl ruthenium ( ...

Schweizerische Chemische Gesellschaft2017

Building Composite Iron-Manganese Oxide Flowerlike Nanostructures: A Detailed Magnetic Study

Davide Deiana

Here we show that it is possible to produce different magnetic core multiple shell heterostructures from monodisperse Fe3O4 spherical magnetic seeds by finely controlling the amount of a manganese precursor and using, in a smart and simple way, a cation-ex ...

Amer Chemical Soc2017