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Related publications (29)

High intensity x-ray interaction with a model bio-molecule system: double-core-hole states and fragmentation of formamide

Christoph Bostedt, Yiming Li

Formamide, a simple model bio-molecule (HCONH2), is irradiated with high intensity, ultrashort pulses from an x-ray free electron laser. Ionic fragments resulting from photoionization and subsequent decay processes are recorded, as well as the electronic s ...

IOP Publishing2020

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

Iurii Timrov

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the Liouville-Lanczos (LL) method, and equations are presented in the scalar relativistic approxim ...

AMER PHYSICAL SOC2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Alfredo Pasquarello, Stefano Falletta, Kyriakos Stylianou, Stavroula Kampouri, Patrick Gono, Zhendong Guo

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...

Royal Society of Chemistry2020

Electron Beam Induced Copper Deposition from Carboxylate Precursors and the Study of Underlying Growth Mechanisms

Luisa Berger

The fabrication of defined and high-quality metal nanostructures is an ongoing topic of research. Direct-write deposition of copper nanostructures is of great value for many fields of research and industrial applications. Focused electron beam induced depo ...

EPFL2020

Electrons leave the flatland: out-of-plane charge dynamics in layered materials

Edoardo Martino

The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...

EPFL2020

Light-active Metal-Organic Frameworks for Photocatalytic Hydrogen Evolution

Stavroula Kampouri

The general scope of this thesis lies in the application of MOFs in photocatalysis. MOFs demonstrate inherent properties â such as high porosity, tunable optoelectronic and catalytic properties, which render them promising candidates for photocatalysis. ...

EPFL2020

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

To assess the effect of an 8-oxoguanine (8OG) defect base on the vertical ionization energies (VIEs) and electron affinities (VEAs) of DNA, density functional theory calculations were carried out for native and defect DNA bases and nucleotides, as well as ...

2019

Picture of the wet electron: a localized transient state in liquid water

Alfredo Pasquarello, Francesco Ambrosio, Michele Pizzochero

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

2019

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