Publications associées à Rapid Mining of Fast Ion Conductors via Subgraph Isomorphism Matching

Publications associées (17)

Unraveling metal effects on CO2 uptake in pyrene-based metal-organic frameworks

Berend Smit, Emad Oveisi, Wendy Lee Queen, Pascal Alexander Schouwink, Christopher Patrick Ireland, Andres Adolfo Ortega Guerrero, Elias Moubarak, Jordi Espin Marti, Fatma Pelin Uran, Nency Patricio Domingues, Miriam Jasmin Pougin, Yutao Li

Pyrene-based metal-organic frameworks (MOFs) have tremendous potential for various applications. With infinite structural possibilities, the MOF community often relies on simulations to identify the most promising candidates for given applications. Among t ...

NATURE PORTFOLIO2025

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Marinella Mazzanti

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

NATURE PORTFOLIO2025

Distribution and diversity of classical deacylases in bacteria

Carlos Moreno Yruela

Classical Zn2+-dependent deac(et)ylases play fundamental regulatory roles in life and are well characterized in eukaryotes regarding their structures, substrates and physiological roles. In bacteria, however, classical deacylases are less well understood. ...

Nature Portfolio2024

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Nicola Marzari, Marnik Bercx, Carl Simon Adorf, Elena Gazzarrini

Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight he ...

Nature Portfolio2024

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Pierrick Berruyer

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

Melting Curve of Black Phosphorus: Evidence for a Solid-Liquid-Liquid Triple Point

Tomasz Poreba

Black phosphorus (bP) is a crystalline material that can be seen as an ordered stacking of two-dimensional layers, which results in outstanding anisotropic physical properties. The knowledge of its pressure (P)-temperature (T) phase diagram, and in particu ...

AMER CHEMICAL SOC2024

The Electronic-Structure Genome of Inorganic Crystals

Junfeng Qiao

Electronic structure theory plays a central role in understanding properties of crystalline materials. Among all the ab initio methods, density functional theory (DFT) is the most popular choice due to its balance between accuracy and computational cost, a ...

EPFL2024

Simulation and Fabrication of Monolithic III-V Photodetectors on Si: The Role of Growth Facets and Localization of Heterojunctions

Kirsten Emilie Moselund, Simone Iadanza

In this work, we provide important parameters to take into account when fabricating in-plane III-V photodetectors (PDs) integrated on silicon (Si) using template-assisted selective epitaxy (TASE). Their performance has previously been demonstrated, and her ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2024

Crystal, defect, and morphology engineering of porous two-dimensional materials for ionic separation

Heng-Yu Chi

Ordered two-dimensional (2D) materials hosting Å-scale pores are highly promising for enabling challenging separation, thanks to well-defined pore geometry resulting in tight confinement of ions when hosted inside the pore. In addition, the 2D nature of th ...

EPFL2024

Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers

Michael Graetzel, Jovana Milic, Joachim Maier, Algirdas Ducinskas

The understanding of mixed ionic-electronic conductivity in hybrid perovskites has enabled major advances in the development of optoelectronic devices based on this class of materials. While recent investigations revealed the potential of using dimensional ...

Royal Society of Chemistry2024

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Vacancy segregation and intrinsic coordination defects at (111) twist grain boundaries in diamond

Carolina Baruffi

High radiation damage resistance has become increasingly important for applications of functional materials in harsh environments. The high radiation damage resistance diamond cubic carbon is a unique material which is considered for radiation environments ...

Pergamon-Elsevier Science Ltd2023

Electrical and Magnetic Properties of FeGa3 with Antisite Disorder

Henrik Moodysson Rønnow, Ivica Zivkovic, Ellen Fogh

We investigated the electronic and magnetic ground states of the cage compound FeGa3 under the presence of Fe antisite disorder (namely as Fe0.258Ga0.742) by x-ray diffraction (XRD), Mössbauer spectroscopy (MS), magnetization and electrical resistivity. Ou ...

2023

Chemically pure beta-tricalcium phosphate powders: Evidence of two crystal structures

Paul Bowen, Duncan Thomas Lindsay Alexander, Gabrielle Anne Laguisma Sblendorio

The question whether beta-tricalcium phosphate (beta-TCP) can form a solid solution with beta-calcium pyrophosphate (beta-CPP) and/or hydroxyapatite (HA) has still not been solved. For this reason, wet-chemically synthesized beta-TCP powders with only 20 p ...

ELSEVIER SCI LTD2021

Triplons, magnons, and spinons in a single quantum spin system: SeCuO3

Helmuth Berger, Henrik Moodysson Rønnow, Ivica Zivkovic, Bruce Normand, Luc Testa

Quantum magnets display a wide variety of collective excitations, including spin waves (magnons), coherent singlet-triplet excitations (triplons), and pairs of fractional spins (spinons). These modes differ radically in nature and properties, and in all co ...

AMER PHYSICAL SOC2021

Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskite Nanocrystals

Majed Chergui, Giulia Fulvia Mancini, Michele Puppin, Nicola Colonna, Oliviero Cannelli, Andre Al Haddad, Thomas Charles Henry Rossi, Dominik Kinschel, Ludmila Maria Diniz Leroy, James Michael Budarz

The development of next-generation perovskite-based optoelectronic devices relies critically on the understanding of the interaction between charge carriers and the polar lattice in out-of-equilibrium conditions. While it has become increasingly evident fo ...

2021

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