Concept

Space-filling model

Related publications (14)

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

Anirudh Raju Natarajan

The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We int ...

Springer Nature2020

Structure of Herbig AeBe Disks at the milliarcsecond Scale—A Statistical Survey in the H Band Using PIONIER-VLTI

Ferréol Arnaud Marie Soulez

Context. It is now generally accepted that the near-infrared excess of Herbig AeBe stars originates in the dust of a circumstellar disk. Aims. The aims of this article are to infer the radial and vertical structure of these disks at scales of order 1 au, a ...

ESO2017

Aptamer-based Field-Effect Biosensor for Tenofovir Detection

Giovanni De Micheli, Sandro Carrara

During medical treatment it is critical to maintain the circulatory concentration of drugs within their therapeutic range. A novel biosensor is presented in this work to address the lack of a reliable point-of-care drug monitoring system in the market. The ...

2017

In-Vivo Validation of Fully Implantable Multi-Panel Devices for Remote Monitoring of Metabolism

Giovanni De Micheli, Sandro Carrara, Catherine Dehollain, Francesca Stradolini, Andrea Cavallini, Camilla Baj-Rossi, Enver Gürhan Kilinç

This paper presents the in-vivo tests on a Fully Implantable Multi-Panel Devices for Remote Monitoring of endogenous and exogenous analytes. To investigate issues on biocompatibility, three different covers have been designed, realized and tested in ...

Ieee-Inst Electrical Electronics Engineers Inc2016

PDB-Explorer: a web-based interactive map of the protein data bank in shape space

Luc Patiny, Daniel Kostro, Michaël Giuseppe Zasso, Jean-Louis Reymond

Background: The RCSB Protein Data Bank (PDB) provides public access to experimentally determined 3D-structures of biological macromolecules (proteins, peptides and nucleic acids). While various tools are available to explore the PDB, options to access the ...

Biomed Central Ltd2015

Structural Role of RKS Motifs in Chromatin Interactions: A Molecular Dynamics Study of HP1 Bound to a Variably Modified Histone Tail

Efthimios Kaxiras

The current understanding of epigenetic signaling assigns a central role to post-translational modifications that occur in the histone tails. In this context, it has been proposed that methylation of K9 and phosphorylation of S10 in the tail of histone H3 ...

2012

[Fe]-Hydrogenase Models Featuring Acylmethylpyridinyl Ligands

Rosario Scopelliti, Xile Hu, Dafa Chen

The synthesis, structure, and reactivity of small-molecule models of [Fe]-hydrogenase are described. These models feature the intriguing acylmethylpyridinyl ligands found exclusively in the enzyme. ...

2010

Control of morphology and nanostructure of copper and cobalt oxalates: Effect of complexing ions, polymeric additives and molecular weight

Heinrich Hofmann, Paul Bowen, Jacques Lemaître, Alke Fink, Nathalie Jongen

Precipitated oxalates are often nanostructured and can be used as precursors for nanostructured oxides for different applications. The modification of the particle shape and nanostructures of both copper and cobalt oxalates has been demonstrated using poly ...

2010

Stabilization of bimolecular islands on ultrathin NaCl films by a vicinal substrate

Harald Brune, Marta Canas Ventura

The structure of ultrathin NaCl films on Au(1 1 1) and on Au(11 12 12), as well as the one of bimolecular 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) and 1,4-bis-(2,4-diamino-1,3,5,-triazine)-benzene (BDATB) islands on NaCl films on both surfaces have ...

Elsevier2009

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