Concept

Recouvrement d'orbitales

Publications associées (9)

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Urs von Gunten, Minju Lee, Peter Rudolf Tentscher

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

AMER CHEMICAL SOC2019

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Amir Hesam Salavati, Negar Ashari Astani

Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...

2017

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Claudia Giuseppina Fatuzzo

In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...

EPFL2017

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...

Amer Chemical Soc2016

Valence and conduction band tuning in halide perovskites for solar cell applications

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Negar Ashari Astani

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

2016

Computational studies for the characterization and design of dye sensitized solar cells (DSSCs) with improved efficiencies

Negar Ashari Astani

During millions of years of evolution, all creatures have found their ways of harvesting, storing and utilizing the energy coming from the sun. Plants use photosynthesis to convert carbon dioxide to glucose. With a low efficiency of only 3%, plants still c ...

EPFL2015

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

Piotr De Silva

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a str ...

Amer Chemical Soc2014

Control and coherence of Loss-DiVincenzo qubits in Si/SiGe quantum dots

Pasquale Scarlino

Electron spins in Si/SiGe quantum dots are one of the most promising candidates for a quantum bit for their potential to scale up and their long dephasing time. We report for the first time the experimental realization of single electron spin rotations in ...

2014

Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters

Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...

2007

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