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Publications associées (28)

Mapping of Chemical Heterogeneity at Surfaces with High-Throughput Wide-Field Second Harmonic Microscopy

Igor Nahálka

Many industrial processes are based on electrochemical reactions using engineered electrocatalysts. However, the current lack of theoretical knowledge obscures efforts to maximize catalysts' efficiency, and the optimization process is mostly empirical. To ...

EPFL2020

Gate-tunable Scanning Tunneling Microscope as a tool for performing single-molecule chemistry

Shai Mangel

The atomic level understanding and control of the electron transport has important advantages for many applications, such as molecular electronics, solar cells and sensors. The target of my Ph.D. work is to investigate electronic and chemical properties of ...

EPFL2019

Atom-density representations for machine learning

Michele Ceriotti, Félix Benedito Clément Musil, Michael John Willatt

This has led to a proliferation of alternative ways to convert an atomic structure into an input for a machine-learning model. We introduce an abstract definition of chemical environments that is based on a smoothed atomic density, using a bra-ket notation ...

2019

Optimizing Micro-Tiles in Micro-Structures as a Design Paradigm

Annalisa Buffa, Pablo Antolin Sanchez

In recent years, new methods have been developed to synthesize complex porous and micro-structured geometry in a variety of ways. In this work, we take these approaches one step further and present these methods as an efficacious design paradigm. Specifica ...

2019

Carrier Lifetimes and Recombination Pathways in Metal-Organic Frameworks

Olga Syzgantseva

Understanding the excited-state charge carrier relaxation in metal-organic frameworks (MOFs) and revealing ways to alternate its rate are of primary importance for the development of novel hybrid photoactive materials with sufficiently long carrier lifetim ...

AMER CHEMICAL SOC2019

Corncob Biorefinery for Platform Chemicals and Lignin Coproduction: Metal Chlorides as Catalysts

Wu Lan

A facile approach to a corncob biorefinery, focusing on both carbohydrate valorization and lignin stabilization, was proposed to coproduce platform chemicals (glucose, xylose, arabinose, and furfural) and lignin. Different metal chloride prehydrolyses of c ...

AMER CHEMICAL SOC2019

Data Mining the C-C Cross-Coupling Genome

Matthew Wodrich, Anne-Clémence Corminboeuf, Alberto Fabrizio, Benjamin André René Meyer, Boodsarin Sawatlon

The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...

Wiley-VCH Verlag2019

Structure and properties of edge dislocations in BiFeO3

Cécile Hébert, Daniele Passerone, Rolf Erni, Piyush Agrawal

Edge dislocations are frequently found in epitaxial BiFeO3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to da ...

AMER PHYSICAL SOC2019

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