Publications associées à Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective

Publications associées (35)

Speciation-dependent molecular mechanism of electron transfer from the c-type cytochrome MtrC to U(VI)-ligand complexes

Rizlan Bernier-Latmani, Luciano Andres Abriata, Karin Lederballe Meibom, Margaux Camille Andréa Molinas

Members of the Shewanella genus transfer electrons to metal and actinide electron acceptors such as hexavalent uranium, U(VI), via c-type cytochromes. The intracellular mechanism of electron transfer is well studied but the delivery of electrons to externa ...

2025

Development of synthetic methods starting from cyclopropenes: taming cyclopropyl radical, cyclopropyl and cyclopropenium cations

Vladyslav Smyrnov

Due to the high ring strain and unique bonding, cyclopropenes represent important 3-carbon synthons in organic synthesis. Intrigued by the unique reactivity of cyclopropenes, we were interested in further exploration of their chemical properties. Trying to ...

EPFL2025

Radical-Mediated Azidation of Benzylic C-H Bonds and Azidofunctionalization of Alkenes

Pierre Gérard Joseph Palamini

Organic azides are known for their reactivity and broad applicability in organic synthesis. These compounds are pivotal in various chemical transformations, including nucleophilic substitution and cycloaddition reactions. Beyond synthetic chemistry, organi ...

EPFL2025

Quasi-operando Transmission Electron Microscopy Diagnostics for Electrocatalytic Processes in Liquids

Vasiliki Tileli

It is of great interest to the energy community to understand how the mechano-physico-chemical phenomena that eventually lead to device degradation are related to the startup, operation, and shutdown phases. For electrocatalytic systems operating in liquid ...

Swiss Chemical Soc2024

Ontology-based Knowledge Representation for Traditional Martial Arts

Sarah Irene Brutton Kenderdine, Yumeng Hou

Traditional martial arts are treasures of humanity's knowledge and critical carriers of sociocultural memories throughout history. However, such treasured practices have encountered various challenges in knowledge transmission and now feature many entries ...

2024

Quartiers rhodaniens en transition

Sara Sonia Formery Regazzoni

Over the course of history, the relationship between cities and their waters has shown different gradients of interweaving, marked by cycles of bonding and distancing. Following a period of complete neglect of urban watercourses, the versatile, multifacete ...

EPFL2024

Augmenting large language models with chemistry tools

Andres Camilo Marulanda Bran, Carlo Baldassari, Philippe Schwaller, Oliver Tobias Schilter

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

Nature Portfolio2024

Localized Ionic Reinforcement of Double Network Granular Hydrogels

Esther Amstad, Alexandra Thoma

Nature produces soft materials with fascinating combinations of mechanical properties. For example, the mussel byssus embodies a combination of stiffness and toughness, a feature that is unmatched by synthetic hydrogels. Key to enabling these excellent mec ...

Wiley-V C H Verlag Gmbh2024

Echoing Swiss Coloniality. Land, Archive and Visuality between Brazil and Switzerland

Denise Bertschi

Informed by longstanding artistic practice, this doctoral thesis approaches entanglements of Swiss coloniality in Brazil and Switzerland under the lens of land, archive, and visuality. The enduring legacies of imperial capitalism in the former Colonia Leop ...

EPFL2024

Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms

Wenjing Sun

The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...

Taylor & Francis Ltd2024

Bioengineering functional organoid models across scales

Tania Hübscher

The last two decades have seen the development of organoid models for many different tissues and organs. Organoids are three-dimensional organ-mimetics derived from stem or progenitor cells comprising various specialized cell types, resembling the architec ...

EPFL2024

Machine Learning for Modeling Stock Returns

Teng Andrea Xu

Throughout history, the pace of knowledge and information sharing has evolved into an unthinkable speed and media. At the end of the XVII century, in Europe, the ideas that would shape the "Age of Enlightenment" were slowly being developed in coffeehouses, ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Global existence for perturbations of the 2D stochastic Navier-Stokes equations with space-time white noise

Martin Hairer

We prove global in time well-posedness for perturbations of the 2D stochastic Navier-Stokes equations partial derivative( t)u + u center dot del u = Delta u - del p + sigma + xi, u(0, center dot ) = u(0),div (u) = 0, driven by additive space-time white noi ...

Springernature2024

Unlocking a multimodal archive of Southern Chinese martial arts through embodied cues

Sarah Irene Brutton Kenderdine, Yumeng Hou

Purpose: Despite being an authentic carrier of various cultural practices, the human body is often underutilised to access the knowledge of human body. Digital inventions today have created new avenues to open up cultural data resources, yet mainly as appa ...

2023

Building a Knowledge Graph of Chinese Kung Fu Masters From Heterogeneous Bilingual Data

Lin Yuan, Yumeng Hou, Lin Yuan

Various endeavours into semantic web technologies and ontology engineering have been made within the organisation of cultural data, facilitating public access to digital assets. Although models for conceptualising objects have reached a certain level of ma ...

2023

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM

Johann Michler, Xavier Maeder, Laszlo Pethö

Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a p ...

Nature Portfolio2023

Diversity and neocolonialism in Big Data research: Avoiding extractivism while struggling with paternalism

Daniel Gatica-Perez

The extractive logic of Big Data-driven technology and knowledge production has raised serious concerns. While most criticism initially focused on the impacts on Western societies, attention is now increasingly turning to the consequences for communities i ...

Sage Publications Inc2023

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Appropriations and Uses of Travel Time

Ludy Juliana González Villamizar

Time has always been a central factor in understanding the challenges of daily mobility. For a long time, and still today, methods of economic evaluation of transport projects have monetized time savings so that they can be included in the cost–benefit ana ...

ISTE Wiley2023