Publications related to Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

Using scanning tunneling microscopy (STM), we experimentally and theoretically investigate isolated platinum phthalocyanine (PtPc) molecules adsorbed on an atomically thin NaCl(100) film vapor deposited on Au(111). We obtain good agreement between theory a ...

Amer Chemical Soc2024

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

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Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

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Triacetone triperoxide (TATP) is a highly potent homemade explosive commonly used in terrorist attacks. Its detection poses a significant challenge due to its volatility, and the lack of portability of current sensing techniques. To address this issue, we ...

Cambridge2023

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

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We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V ) in the framework of DFT+U and DFT+U+V. The code does not require the use of computationally expensive superce ...

ELSEVIER2022

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

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Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most ...

AIP Publishing2022

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

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AMER CHEMICAL SOC2020

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

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

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Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...

AMER CHEMICAL SOC2020

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

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EPFL2019

Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

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Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

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

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuum

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

HP - A code for the calculation of Hubbard parameters using density-functional perturbation theory

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

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

FB-ECDA: Fragment-based Electronic Coupling Decomposition Analysis for Organic Amorphous Semiconductors

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties