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

Related publications (38)

Snowfall deposition in mountainous terrain: a statistical downscaling scheme from high-resolution model data on simulated topographies

One of the primary causes of non-uniform snowfall deposition on the ground in mountainous regions is the preferential deposition of snow, which results from the interaction of near-surface winds with topography and snow particles. However, producing high-r ...

Frontiers Media Sa2024

Do You Really Mean to Call It Highly Efficient?

Kevin Sivula

AMER CHEMICAL SOC2023

Analytical Engines With Context-Rich Processing: Towards Efficient Next-Generation Analytics

Anastasia Ailamaki, Viktor Sanca

As modern data pipelines continue to collect, produce, and store a variety of data formats, extracting and combining value from traditional and context-rich sources such as strings, text, video, audio, and logs becomes a manual process where such formats a ...

2023

Origin of metallic-like behavior in disordered carbon nano-onions

Oleg Yazyev, Kristians Cernevics

Carbon nano-onions are a class of nanomaterials that can exhibit long electron spin relaxation times at room temperature and thus hold promise as potential building blocks for spintronics and quantum information processing devices. Despite first being synt ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Laser powder-bed fusion of a high entropy alloy with outstanding intrinsic mechanical properties

Cyril Cayron, Jamasp Jhabvala, Václav Pejchal, Roland Logé, Navid Sohrabi

In the past few years, laser powder-bed fusion (LPBF) of high entropy alloys (HEAs) has gained significant interest. We investigated a HEA (PdPtRhIrCuNi) elaborated by LPBF, and studied its microstructure and mechanical properties. This alloy has potential ...

ELSEVIER SCIENCE SA2023

Data and Workflow to: Three-dimensional buoyant hydraulic fractures: finite volume release (Möri and Lecampion, (2023))

Andreas Möri, Brice Tanguy Alphonse Lecampion

This upload contains the relevant scripts, notebooks, and datasets to reproduce the numerically obtained results of the Journal article "Three-dimensional buoyant hydraulic fractures: finite volume release" by Möri and Lecampion, (2023). ...

Zenodo2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Mixed-phase 1T/2H-WS2 nanosheets on N-doped multichannel carbon nanofiber as current collector-integrated electrode for potassium battery anode

Song Gao, Kangning Zhao

Potassium-ion batteries (PIBs) have attracted enormous attention due to the increasing lithium battery cost, but their development is still in the pre-mature stage due to the limited selection of electrodes. Herein, a free-standing current-collector-integr ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2023

Graph integration of structured, semistructured and unstructured data for data journalism

Angelos Christos Anadiotis

Digital data is a gold mine for modern journalism. However, datasets which interest journalists are extremely heterogeneous, ranging from highly structured (relational databases), semi-structured (JSON, XML, HTML), graphs (e.g., RDF), and text. Journalists ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Adaptive table placement in NUMA architectures

Anastasia Ailamaki, Iraklis Psaroudakis

Techniques and solutions are provided for performing adaptive database table placement in a non-uniform memory access (NUMA) architecture. The adaptive table placement can occur in response to changing workloads on the NUMA nodes. For example, if a particu ...

2022

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Data and Workflow to: Three-dimensional buoyant hydraulic fracture growth: constant release from a point source (Möri and Lecampion, (2022))

Andreas Möri, Brice Tanguy Alphonse Lecampion

This upload contains the relevant scripts, notebooks, and datasets to reproduce the numerically obtained results of the Journal article "Three-dimensional buoyant hydraulic fracture growth: constant release from a point source" by Möri and Lecampion, (2022 ...

2022

Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows

Daniel Keller

Modeling in neuroscience occurs at the intersection of different points of view and approaches. Typically, hypothesis-driven modeling brings a question into focus so that a model is constructed to investigate a specific hypothesis about how the system work ...

2022

Representation Learning for Multi-relational Data

Eda Bayram

Recent years have witnessed a rise in real-world data captured with rich structural information that can be better depicted by multi-relational or heterogeneous graphs. However, research on relational representation learning has so far mostly focused on th ...

EPFL2021

Micro-architectural Analysis of Database Workloads

Utku Sirin

Database workloads have significantly evolved in the past twenty years. Traditional database systems that are mainly used to serve Online Transactional Processing (OLTP) workloads evolved into specialized database systems that are optimized for particular ...

EPFL2021

The Genesis of Molecular Volcano Plots

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch, Boodsarin Sawatlon

For the past two decades, linear free energy scaling relationships and volcano plots have seen frequent use as computational tools that aid in understanding and predicting the catalytic behavior of heterogeneous and electrocatalysts. Based on Sabatier's pr ...

American Chemical Society2021

Formation of High-Performance Multi-Cation Halide Perovskites Photovoltaics by delta-CsPbI3/delta-RbPbI3 Seed-Assisted Heterogeneous Nucleation

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mounir Driss Mensi, Ulf Anders Hagfeldt, Thomas Paul Baumeler, Linfeng Pan, Essa Awadh R Alharbi, Zaiwei Wang, Masaud Hassan S Almalki, Bowen Yang, Felix Thomas Eickemeyer, Anurag Krishna, Olivier Ouellette

The performance of perovskite solar cells is highly dependent on the fabrication method; thus, controlling the growth mechanism of perovskite crystals is a promising way towards increasing their efficiency and stability. Herein, a multi-cation halide compo ...

2021

Timely and cost-efficient data exploration through adaptive tuning

Matthaios Alexandros Olma

Modern applications accumulate data at an exponentially increasing rate and traditional database systems struggle to keep up. Decision support systems used in industry, rely heavily on data analysis, and require real-time responses irrespective of data siz ...

EPFL2019

The organisation of science: topics, incentives and funding

Omar Ballester Gonzalez

Ever since the links between the development of new technologies and economic growth became evident, researchers have attempted to study how the creation of knowledge fosters progress. If pushing the frontier of knowledge has an impact on progress and well ...

EPFL2020