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

Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass

Jiri Vanicek, Konstantin Karandashev

Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors present in such calculations: statistical errors due to sampling, path inte ...

American Institute of Physics2017

Laminated connections for structural glass applications under shear loading at different temperatures and strain rates

Alain Nussbaumer, Pieter Christian Louter, Manuel Santarsiero

Connections between structural glass components represent one of the main critical aspects of glass engineering. In the last years, a novel typology of adhesive connections has emerged, known as laminated adhesive connections. Two adhesive materials for la ...

Elsevier2016

Anticancer Organometallic Osmium(II)-p-cymene Complexes

Paul Joseph Dyson, Rosario Scopelliti, Patrycja Nowak-Sliwinska, Catherine Marie Amélie Clavel, Emilia Paunescu

Osmium compounds are attracting increasing attention as potential anticancer drugs. In this context, a series of bifunctional organometallic osmium(II)-p-cymene complexes functionalized with alkyl or perfluoroalkyl groups were prepared and screened for the ...

Wiley-V C H Verlag Gmbh2015

BODIPY-phosphane as a versatile tool for easy access to new metal-based theranostics

Angela Casini, Olivier Pierre Zava

A new BODIPY-phosphane was synthesized and proved to be a versatile tool for imaging organometallic complexes. It also led to easy access to a new family of theranostics, featuring gold, ruthenium and osmium complexes. The compounds' cytotoxicity was teste ...

Royal Soc Chemistry2013

Experimental and theoretical studies on the mechanism of hydrogenation by η6-arene β-diketiminato -ruthenium and -osmium complexes

Paul Joseph Dyson, Andrew Douglas Phillips, Dominique Schreiber

The β-diketiminate class of ligands is renowned for the stabilization of coordinatively unsatd. main-group and transition metal complexes. Moreover, the application and scope of transition metal β-diketiminate complexes in the catalytic transformation of o ...

2010

The Holt-Klee condition for oriented matroids

Holt and Klee have recently shown that every (generic) LP orientation of the graph of a d-polytope satisfies a directed version of the d-connectivity property, i.e. there are d internally disjoint directed paths from a unique source to a unique sink. We in ...

2009

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...

2009

Ru(II), Os(II) and RH(III) complexes of PTA : their reactivity towards nucleotides and oligonucleotides

Antoine Dorcier

A series of ruthenium, osmium and rhodium complexes utilizing pta, (1,3,5-triaza-7-phosphatricyclo-[3.3.1.1]decane) and pta-Me+, its N-methyl derivative, have been synthesized. Their characterization by 1H and 31P NMR spectroscopy, ESI-MS and single crysta ...

EPFL2006

Mono, bis, or tris(2,2'-substituted bipyridine) complexes of a metal selected from iron, ruthenium, osmium or vanadium, and preparation methods thereof

Michael Graetzel, Mohammad Khaja Nazeeruddin, Shaik Mohammed Zakeeruddin

The present invention relates to a new family of mono, bis or tris (2,2'-substituted bipyridine) complexes of a metal selected amongst iron, ruthenium, osmium or vanadium, the bipyridine being substituted by at least one electron donor group. According to ...

(Asulab S. A., Switz.).1992