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Combinaison linéaire d'orbitales atomiques

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Publications associées (29)

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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, Giulia Palermo, Simone Meloni, 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 ...

Royal Society of Chemistry2016

Quantum chemical studies of reactive species in water

Daniela Trogolo

In this thesis, quantum chemical methods have been applied to elucidate the thermodynamics and the kinetics of reactions involving reactive species in water. Due to their high reactivity in water, many transient species are difficult to study by experiment ...

EPFL2016

Prediction of transformation products during ozonation of micropollutant-containing waters : kinetics and mechanisms

Minju Lee

Ozonation, which is widely used for drinking water disinfection, has recently been applied to mitigate potentially harmful effects of micropollutants (e.g., pharmaceuticals, personal care products, pesticides, etc.) present in municipal wastewater effluent ...

EPFL2016

Multi-index Monte Carlo: when sparsity meets sampling

Fabio Nobile

We propose and analyze a novel Multi Index Monte Carlo (MIMC) method for weak approximation of stochastic models that are described in terms of differential equations either driven by random measures or with random coefficients. The MIMC method is both a s ...

Springer2016

Visualization of electronic density

The spatial volume occupied by an atom depends on its electronic density. Although this density can only be evaluated exactly for hydrogen-like atoms, there are many excellent algorithms and packages to calculate it numerically for other materials. Three-d ...

Elsevier Science Bv2015

Local electronic properties and adsorption conformations of molecular nanostructures at surfaces

Ivan Pentegov

Nanoscale science is an emerging field of our time and opens a broad horizon for applications in almost every area of human activity, from medicine to energy storage. As usual, there are numerous challenges in the way of progress, which slow down the devel ...

EPFL2015

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Ursula Röthlisberger, Elizabeth Claire Brunk

The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...

2015

Phase estimation from noisy phase fringe patterns using linearly independent basis functions

Pramod Rastogi, Rishikesh Dilip Kulkarni

A novel technique is proposed for obtaining unwrapped phase estimation from a highly noisy exponential phase field. In this technique, the interference phase is represented as a linear combination of linearly independent and pre-defined basis functions alo ...

Iop Publishing Ltd2015