Théorie atomique

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Mécanique quantique

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The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Assil Bouzid, Carlo Massobrio

Recent first-principles molecular dynamics simulations (FPMD) results on two chalcogenide glasses (glassy GeS4 and GeSe4) are revisited by accounting explicitly for van der Waals (vdW) dispersion forces. This effort is motivated by the observation that suc ...

ELSEVIER SCIENCE BV2018

Observation of the 1S-2P Lyman-alpha transition in antihydrogen

Shirit Cohen

In 1906, Theodore Lyman discovered his eponymous series of transitions in the extreme-ultraviolet region of the atomic hydrogen spectrum(1,2). The patterns in the hydrogen spectrum helped to establish the emerging theory of quantum mechanics, which we now ...

Nature Publishing Group2018

Adsorption sites of individual metal atoms on ultrathin MgO(100) films

Harald Brune, François Patthey, Fabio Donati, Edgar Fernandes, Zeljko Sljivancanin

We use Ca doping during growth of one- and two-monolayer-thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunnelingmicroscopy. For thiswe combine atomic resolution images of the bare MgO layer with images of t ...

Amer Physical Soc2017

Superparamagnetic Nanoparticles as High Efficiency Magnetic Resonance Imaging T-2 Contrast Agent

Henrik Moodysson Rønnow, Francesco Stellacci, Kurt Schenk, Lin Yang, Ping Huang, Arash Alahgholipour Omrani, Paulo Henrique Jacob Silva, Randy Patrick Carney, Tamara Michael Carney

Nanoparticle-based magnetic resonance imaging T-2 negative agents are of great interest, and much effort is devoted to increasing cell loading capability while maintaining low cytotoxicity. Herein, two classes of mixed-ligand protected magnetic-responsive, ...

American Chemical Society2017

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Nicola Marzari, Oliviero Andreussi

We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

Amer Chemical Soc2017

Interplay between spin-orbit coupling and crystal-field effect in topological insulators

Oleg Yazyev, Hyungjun Lee

Band inversion, one of the key signatures of time-reversal invariant topological insulators (TIs), arises mostly due to the spin-orbit (SO) coupling. Here, based on ab initio density-functional calculations, we report a theoretical investigation of the SO- ...

Iop Publishing Ltd2015

Atomic Oxygen Chemisorption on Carbon Nanotubes Revisited with Theory and Experiment

Wanda Andreoni, Fabio Pietrucci, Alessandro Curioni

Density-functional-theory based calculations of two single-walled carbon nanotubes of different chirality settle open issues on the sidewall chemisorption of atomic oxygen at low concentrations. Ether groups are the thermodynamically favored configurations ...

Amer Chemical Soc2013

Experimentally Engineering the Edge Termination of Graphene Nanoribbons

Oleg Yazyev, Xiaowei Zhang

The edges of graphene nanoribbons (GNRs) have attracted much interest due to their potentially strong influence on GNR electronic and magnetic properties. Here we report the ability to engineer the microscopic edge termination of high-quality GNRs via hydr ...

Amer Chemical Soc2013

Equivalence of synthesis and atomic formulations of sparse recovery

Volkan Cevher, Mitra Fatemi, Shayan Dashmiz

Recovery of sparse signals from linear, dimensionality reducing measurements broadly fall under two well-known formulations, named the synthesis and the analysis a ́ la Elad et al. Recently, Chandrasekaran et al. introduced a new algorithmic sparse recover ...

Ieee2012

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