Publications related to 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 ...

Washington2023

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

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

Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power

Vassily Hatzimanikatis, Jasmin Maria Hafner, Anastasia Sveshnikova, Alan Scheidegger

The ATLAS of Biochemistry is a repository of both known and novel predicted biochemical reactions between biological compounds listed in the Kyoto Encyclopedia of Genes and Genomes (KEGG). ATLAS was originally compiled based on KEGG 2015, though the number ...

AMER CHEMICAL SOC2020

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 ...

2019

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Hassium

Orbital-Resolved DFT plus U for Molecules and Solids

Five-Membered Rings Create Off-Zero Modes in Nanographene

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

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

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

Zero-metallicity Hypernova Uncovered by an Ultra-metal-poor Star in the Sculptor Dwarf Spheroidal Galaxy*

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

Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power

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

Laue three dimensional neutron diffraction

Graph Chatbot

Chat with Graph Search

Five-Membered Rings Create Off-Zero Modes in Nanographene

Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power

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

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

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

Orbital-Resolved DFT plus U for Molecules and Solids

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

Laue three dimensional neutron diffraction

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

Zero-metallicity Hypernova Uncovered by an Ultra-metal-poor Star in the Sculptor Dwarf Spheroidal Galaxy*