Publications associées à Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Publications associées (13)

Electronic structure of Bi2 Ir2 O7 probed by resonant inelastic x-ray scattering at the oxygen K edge: Metallicity, hybridization, and electronic correlations

The electronic structure of metallic Bi2Ir2O7 has been investigated by a combination of soft x-ray absorption spectroscopy, x-ray emission spectroscopy (XES), and resonant inelastic x-ray scattering (RIXS) in the vicinity of the oxygen K edge. The O K-edge ...

2025

Half-Sandwich Ruthenium and Osmium Complexes with Hydrazinocurcuminoid-like Ligands

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Kseniya Aleksandrovna Glinkina

Ruthenium and osmium half-sandwich complexes with hydrazinocurcuminoid ligands, 4,4′-((1E,1′E)-(1-(pyridin-2-yl)-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl))bis-(2-methoxyphenol) (HZPcurc) and 4,4′-((1E,1′E)-(1-(pyridin-2-yl)-1H-pyrazole-3,5-diyl)bis(ethene- ...

American Chemical Society (ACS)2025

Electron-Beam Writing of Atomic-Scale Reconstructions at Oxide Interfaces

Duncan Thomas Lindsay Alexander, Chih-Ying Hsu

The epitaxial growth of complex oxides enables the production of high-quality films, yet substrate choice is restricted to certain symmetry and lattice parameters, thereby limiting the technological applications of epitaxial oxides. In comparison, the deve ...

American Chemical Society (ACS)2024

Ab initio study of water dissociation on a charged Pd(111) surface

Guoyuan Liu

The interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this paper, we address the water dissociation reaction on a Pd(111) electr ...

2023

Optical and thermal characterization of a group-III nitride semiconductor membrane by microphotoluminescence spectroscopy and Raman thermometry

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Ian Michael Rousseau

We present the simultaneous optical and thermal analysis of a freestanding photonic semiconductor membrane made from wurtzite III-nitride material. By linking microphotoluminescence spectroscopy with Raman thermometry and other spectroscopic techniques, we ...

Amer Physical Soc2023

Disclosing the response of the surface electronic structure in SrTiO3 (001) to strain

Jan Hugo Dil

Combining angle-resolved photoemission spectroscopy and density functional theory calculations, we addressed the surface electronic structure of bent SrTiO 3 (STO) (001) wafers. Using a custom-made device, we observe that the low-dimensional states that em ...

2022

Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies

Ursula Röthlisberger, Marko Mladenovic, Paramvir Ahlawat, Mathias Dankl, Farzaneh Jahanbakhshi, Ariadni Boziki

Addition of large organic molecules to halide perovskites has been shown to provoke dimensionality reduction and formation of two-dimensional phases that demonstrate improved long-term stabilities. Optoelectronic properties of the resulting 2D layered pero ...

WILEY-V C H VERLAG GMBH2021

Ionosomes: Observation of Ionic Bilayer Water Clusters

Hubert Girault, Pekka Eero Peljo, Evgeny Smirnov, Sunny Isaïe Maye

Emulsification of immiscible two-phase fluids, i.e., one condensed phase dispersed homogeneously as tiny droplets in an outer continuous medium, plays a key role in medicine, food, chemical separations, cosmetics, fabrication of micro- and nanoparticles an ...

AMER CHEMICAL SOC2021

Interfacial versus Bulk Properties of Hole-Transporting Materials for Perovskite Solar Cells: Isomeric Triphenylamine-Based Enamines versus Spiro-OMeTAD

Ulf Anders Hagfeldt, Bowen Yang, Jiajia Suo, Yeonju Kim

Here, we report on three new triphenylamine-based enamines synthesized by condensation of an appropriate primary amine with 2,2-diphenylacetaldehyde and characterized by experimental techniques and density functional theory (DFT) computations. Experimental ...

AMER CHEMICAL SOC2021

Masking specific effects of ionic liquid constituents at the solid-liquid interface by surface functionalization

Paul Joseph Dyson, Felix Daniel Bobbink

Ion specific effects of ionic liquid (IL) constituents on the surface charge and aggregation properties of two types of particles (positively charged amidine (AL) and polyimidazolium-functionalized sulfate (SL-IP-2) latexes) were investigated in IL solutio ...

ROYAL SOC CHEMISTRY2020

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Assil Bouzid

The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...

Amer Physical Soc2017

Exciton localization mechanisms in wurtzite/zinc-blende GaAs nanowires

Anna Fontcuberta i Morral, Martin Heiss, Sonia Conesa Boj, Emanuele Uccelli

We investigate the emission properties of excitons in GaAs nanowires containing quantum disks formed by structural alternation between the zinc-blende and wurtzite phases, by means of temperature-dependent photoluminescence. At 10 K the emission from an en ...

American Physical Society (APS)2013

Hydrogen bubbles and the growth morphology of ramified zinc by electrodeposition

Giorgio Margaritondo

Real-time X-ray microscopy was used to study the influence of hydrogen-bubble formation on the morphology of ramified zinc electrodeposit. The experimental results show that when intense hydrogen bubbling occurs at high potential, the morphology of the ram ...

2008