A5056194836- Scientific Computing and Data Management
- Experimental Learning in Engineering
- Machine Learning in Materials Science
- Advanced Data Storage Technologies
- E-Learning and Knowledge Management
- Distributed and Parallel Computing Systems
- Innovative Teaching Methods
- Pickering emulsions and particle stabilization
- Material Dynamics and Properties
- X-ray Diffraction in Crystallography
- Genetics, Bioinformatics, and Biomedical Research
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Research Data Management Practices
- Advancements in Battery Materials
- nanoparticles nucleation surface interactions
- Advanced Battery Technologies Research
- Advanced Polymer Synthesis and Characterization
- Organometallic Complex Synthesis and Catalysis
- Modular Robots and Swarm Intelligence
- Parallel Computing and Optimization Techniques
- Elasticity and Wave Propagation
- Magnetism in coordination complexes
- Block Copolymer Self-Assembly
- Semantic Web and Ontologies
École Polytechnique Fédérale de Lausanne
2020-2024
University of Michigan
2018-2021
Ann Arbor Center for Independent Living
2021
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archival dissemination services raw curated data, together with their provenance graph, 2) modelling virtual machines, 3) tools data analytics, pre-/post-processing, 4) educational materials. Data citable archived persistently, providing comprehensive embodiment the FAIR principles that extends workflows. leverages AiiDA...
Abstract The ever-growing availability of computing power and the sustained development advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by sheer amount calculations data manage. Next-generation exascale supercomputers will harden these challenges, such that automated scalable solutions become crucial. In years, we been developing AiiDA (aiida.net), a robust open-source high-throughput infrastructure...
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also computational science. Research software is often developed by scientists with limited experience in (and time for) user interface design, which can make research difficult install use novices. When combined the increasing complexity of scientific workflows (involving many steps packages), setting up environment becomes major entry barrier. AiiDAlab...
Colloidal and nanoparticle systems display a rich exciting phase behavior including the self-assembly of highly complex crystal structures. Nucleation growth pathways toward crystallization have been studied both computationally experimentally, but mechanisms for formation precritical nucleus consequent are yet to be fully understood. Recent advances in application machine learning algorithms applied many-particle led significant breakthroughs ability high-throughput analysis transitions...
Abstract Why are materials with specific characteristics more abundant than others? This is a fundamental question in science and one that traditionally difficult to tackle, given the vastness of compositional configurational space. We highlight here anomalous abundance inorganic compounds whose primitive unit cell contains number atoms multiple four. occurrence—named rule four —has our knowledge not previously been reported or studied. Here, we first rule’s existence, especially notable...
The synthesis of complex materials through the self-assembly particles at nanoscale provides opportunities for realization novel material properties. However, inverse design process to create experimentally feasible interparticle interaction strategies is uniquely challenging. Standard methods optimization isotropic pair potentials tend toward overfitting, resulting in solutions with too many features and length scales that are challenging map mechanistic models. Here we introduce a method...
Mixtures of two types nanoparticles can self-assemble into a wide variety binary colloidal crystals (also called nanoparticle superlattices), which are interesting for their structural diversity and potential applications. Although so-called packing models-which usually treat the particles as "hard" with only excluded volume interactions-seem to explain many reported dense crystalline phases, these models often fail predict right structure. Here, we examine role soft repulsive interparticle...
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online, necessitating adaptation to the digital platform. biggest impact was practical component of curriculum—the so-called wet lab. Naively, it would be thought that computer-based laboratories have little problem in making move. However, this is not case there are unrecognized differences between delivering in-person and virtually: software issues, technology, classroom management....
Computational research requires versatile data and workflow management tools that can easily adapt to the highly dynamic requirements of scientific investigations. Many existing require strict adherence a particular usage pattern, so researchers often use less robust ad hoc solutions they find easier adopt. The resulting fragmentation methodological incompatibilities significantly impede research. Our talk showcases signac, an open-source Python framework offers modular scalable for this...
A critical challenge in scientific computing is balancing developing high-quality software with the need for immediate progress. We present a flexible approach that emphasizes writing specialized code refactored only when future goals demand it. Our lazy refactoring technique, which calls clearly defined interfaces and sharply delimited scopes to maximize reuse integrability, helps reduce total development time accelerates production of results. offer guidelines how implement such code, as...
Battery microstructure Rosetta Stone: Bruggeman exponent, <italic>α</italic><sub>zz</sub>, as a function of area density, <italic>S</italic>, for 53 356 topologies to identify optimal designs.
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. biggest impact was practical component of curriculum – so-called wet lab. Naively, it would be thought that computer-based labs have little problem in making move. However, this is not case there are unrecognised differences between delivering in-person and virtually: software issues, technology classroom management. Consequently,...
The signac data management framework (https://signac.io) helps researchers execute reproducible computational studies, scales workflows from laptops to supercomputers, and emphasizes portability fast prototyping. With signac, users can track, search, archive metadata for file-based automate workflow submission on high performance computing (HPC) clusters. We will discuss recent improvements the software's feature set, scalability, scientific applications, usability, community. Newly...
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Why are materials with specific characteristics more abundant than others? This is a fundamental question in science and one that traditionally difficult to tackle, given the vastness of compositional configurational space. We highlight here anomalous abundance inorganic compounds whose primitive unit cell contains number atoms multiple four. occurrence - named 'rule four' has our knowledge not previously been reported or studied. Here, we first rule's existence, especially notable when...
The COVID-19 pandemic disrupted chemistry teaching practices globally as many courses were forced online necessitating adaptation to the digital platform. biggest impact was practical component of curriculum – so-called wet lab. Naively, it would be thought that computer-based labs have little problem in making move. However, this is not case there are unrecognised differences between delivering in-person and virtually: software issues, technology classroom management. Consequently,...