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Concept

Énergie réticulaire

Publications associées (29)

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Riccardo Petraglia

The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...

EPFL2016

Vibrational Response of Methylammonium Lead Iodide: From Cation Dynamics to Phonon-Phonon Interactions

Giulia Grancini

The dynamic evolution of the vibrational interactions in the prototypical CH3NH3PbI3 was studied through a comprehensive experimental and theoretical investigation with a focus on the interactions between the organic cations and the inorganic cage. To date ...

Wiley-VCH Verlag Berlin2016

High-Temperature Ammonolysis of Thin Film Ta2O5 Photoanodes: Evolution of Structural, Optical, and Photoelectrochemical Properties

Ali Dabirian

Tantalum nitride (Ta3N5) and oxynitride (TaON) are promising materials for photoelectrochemical (PEC) water splitting due to near-ideal band gaps and band edge positions. However, the high-temperature ammonolysis process that is usually used to make these ...

Amer Chemical Soc2015

Energetics of native point defects in GaN: A density-functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap in agreement wit ...

Elsevier2015

Toward the correspondence between Q-clouds and sphalerons

Andrey Shkerin

Non-linear classical equations of motion may admit degenerate solutions at fixed charges. Whereas the solutions with lower energies are classically stable, those with larger energies are unstable and are referred to as Q-clouds. We consider a theory in whi ...

Elsevier2015

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Wanda Andreoni, Fabio Pietrucci

Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...

Amer Chemical Soc2015

Trace concentration - Huge impact: Nitrate in the calcite/Eu(III) system

Kislon Voitchovsky

The interactions of trivalent lanthanides and actinides with secondary mineral phases such as calcite is of high importance for the safety assessment of deep geological repositories for high level nuclear waste (HLW). Due to similar ionic radii, calcium-be ...

Elsevier2014

Electronic Elements Governing the Binding of Small Molecules to a [Fe]-hydrogenase Mimic

Xile Hu, Matthew Wodrich

[Fe]-hydrogenase, one of three types of hydrogenases, activates molecular hydrogen. Here, using DFT computations, we examine the electronic elements governing the binding of small ligands to a recently synthesized [Fe]-hydrogenase biomimic. Computed reacti ...

Wiley-Blackwell2013

Spectroscopy and Dynamics of Barium-doped Helium Nanodroplets

Marcel Drabbels, Evgeniy Loginov

Excitation spectra up to the ionization threshold are reported for barium atoms located on the surface of helium nanodroplets. For states with low principal quantum number, the resonances are substantially broadened and shifted towards higher energy with r ...

American Institute of Physics2012