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AiiDA-defects: an automated and fully reproducible workflow for the complete characterization of defect chemistry in functional materials

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Publications associées (38)

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AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

Geocoding of worldwide patent data

Jan Wojciech Kozak, Gaétan Jean A de Rassenfosse

The dataset provides geographic coordinates for inventor and applicant locations in 18.8 million patent documents spanning over more than 30 years. The geocoded data are further allocated to the corresponding countries, regions and cities. When the address ...

2019

MyDEP: A New Computational Tool For Dielectric Modeling Of Particles And Cells

Philippe Renaud, Jonathan Bastien Cottet

Before performing experiments in the lab with dielectrophoresis (DEP), it is useful to predict the particle and cell responses to the electric field. This requires knowledge of particles or cells properties, which can be obtained from the literature, and i ...

2018

Impedance-Based Single-Cell Pipetting

Philippe Renaud, Yann Barrandon, David Vincent Bonzon, Georges Muller, Jean-Baptiste Bureau, Nicolas Jean Bernard Beuchat, Nicolas Uffer

Many biological methods are based on single-cell isolation. In single-cell line development, the gold standard involves the dilution of cells by means of a pipet. This process is time-consuming as it is repeated over several weeks to ensure clonality. Here ...

SAGE PUBLICATIONS INC2020

HD-Index: Pushing the Scalability-Accuracy Boundary for Approximate kNN Search in High-Dimensional Spaces

Akhil Arora

Nearest neighbor searching of large databases in high-dimensional spaces is inherently difficult due to the curse of dimensionality. A flavor of approximation is, therefore, necessary to practically solve the problem of nearest neighbor search. In this pap ...

ASSOC COMPUTING MACHINERY2018

Mechanics and co-evolution of allosteric materials and proteins

Riccardo Ravasio

The regulation of several processes inside and outside the cell depends on the action of a particular class of enzymes, called allosteric. In allosteric macromolecules, binding a ligand at one site affects the binding activity at a distal functional site, ...

EPFL2020

Intermediate Phase Enhances Inorganic Perovskite and Metal Oxide Interface for Efficient Photovoltaics

Michael Graetzel, Ulf Anders Hagfeldt, Dominik Józef Kubicki, Wolfgang Richard Tress, David Lyndon Emsley, Claudia Esther Avalos, Zaiwei Wang, Yuhang Liu, Anand Agarwalla, Brian Irving Carlsen, Aditya Mishra, Haizhou Lu

Interfacial modification is crucial to fully develop the potential of semiconductor devices, including the revolutionary halide perovskite-based optoelectronics, such as photovoltaics, light-emitting diodes, and photodetectors. The all-inorganic halide per ...

CELL PRESS2020

Caching and Distributed Storage : Models, Limits and Designs

Saeid Sahraei

A simple task of storing a database or transferring it to a different point via a communication channel turns far more complex as the size of the database grows large. Limited bandwidth available for transmission plays a central role in this predicament. I ...

EPFL2018

Experimental evaluation of speech enhancement methods in remote microphone systems for hearing aids

Hervé Lissek, Gilles André Courtois, Vincent Pierre Olivier Grimaldi, Ina Kodrasi

Enhancing speech intelligibility for hearing-impaired subjects in complex acoustic conditions is still a challenging topic of research. To mitigate the detrimental effects of background noise and reverberation, current hearing instruments incorporate vario ...

European Acoustics Association2018

High-Efficiency Anion Exchange Membrane Water Electrolysis Employing Non-Noble Metal Catalysts

Xile Hu, Pengzuo Chen

Alkaline anion exchange membrane (AEM) water electrolysis is a promising technology for producing hydrogen using renewable energies. However, current AEM electrolyzers still employ noble-metal-containing electrocatalysts, or have significant overpotential ...

2020

A hybrid framework for industrial data storage and exploitation

Dimitrios Kyritsis, Foivos Psarommatis Giannakopoulos, Ioannis Tourkogiorgis

In this paper a hybrid framework is illustrated, with a software and hardware integration strategy, for an industrial platform that exploits features from a Relational Database (RDB) and Triplestore using the blackboard architectural pattern, ensuring effi ...

Elsevier2019

Rack-Scale Memory Pooling for Datacenters

Stanko Novakovic

The rise of web-scale services has led to a staggering growth in user data on the Internet. To transform such a vast raw data into valuable information for the user and provide quality assurances, it is important to minimize access latency and enable in-me ...

EPFL2017

An open platform for Aerosol InfraRed Spectroscopy analysis - AIRSpec

Satoshi Takahama, Rudolf Höhn, Matteo Reggente

AIRSpec is a platform consisting of several chemometric packages developed for analysis of Fourier transform infrared (FTIR) spectra of atmospheric aerosols. The packages are accessible through a browser-based interface, which also generates the necessary ...

2019

Mobility Intentions of Foreign Researchers: The Role of Non-economic Motivations

Stefano Horst Baruffaldi

Recent contributions suggest that non-economic factors could be important motivational drivers of scientific mobility. We investigate this hypothesis in a sample of foreign researchers in Italy and Portugal, examining their willingness to leave the host co ...

Taylor & Francis2016

Toward timely, predictable and cost-effective data analytics

Renata Borovica-Gajic

Modern industrial, government, and academic organizations are collecting massive amounts of data at an unprecedented scale and pace. The ability to perform timely, predictable and cost-effective analytical processing of such large data sets in order to ext ...

EPFL2016

Consolidation of database check constraints

Nikola Obrenovic

Independent modeling of various modules of an information system (IS), and consequently database subschemas, may result in formal or semantic conflicts between the modules being modeled. Such conflicts may cause collisions between the integrated database s ...

2019

Advancing Analytical Tools to Understand Urban Planning: Mapping Controversies around the Mumbai Development Plan 2014-2034

Tobias Stefan Baitsch-Indermühle, Luca Giovanni Pattaroni, Salomé Clémentine Houllier-Binder, Christine Lutringer-Gully

The proposed article suggests that urban studies are in need of new tools to describe and analyze the different “regimes of urbanization” in an increasingly heterogeneous urban world. In order to create dynamic and relational descriptions of contemporary c ...

2016

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Benjamin André René Meyer

The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

2019