Publications associées à Molecular insights in aqueous systems : from electrolyte solutions to aqueous nanoscale interfaces

Publications associées (35)

Programmable supramolecular nanoarchitectures for targeting biological patterns

Intricate spatial organization is omnipresent in biological systems across molecular, cellular, and tissue scales and has significant implications for health and disease. Biological patterns arise from complex molecular interactions and gradients, which, r ...

EPFL2025

Unveiling the Roles of Pt and CeO2 during Solvent-Free Amide Hydrogenation Utilizing Operando Photoelectron Photoionization Coincidence Spectroscopy

Paul Joseph Dyson, Jan Romano de Gea, Xinbang Wu, Roland Christopher Turnell-Ritson, Rosemarie Janet Somerville

The hydrogenation of amides to amines is an important reaction in the synthesis of building blocks in organic chemistry. However, the solvent-free hydrogenation of amides (requiring heterogeneous catalysts and high reaction temperatures) is challenging, wi ...

American Chemical Society (ACS)2025

Targeting protein-ligand neosurfaces with a generalizable deep learning tool

Luc Reymond, Sebastian Maerkl, Philippe Schwaller, Sandrine Madeleine Suzanne Georgeon, Anthony Marchand, Bruno Emanuel Ferreira De Sousa Correia, Pablo Gainza Cirauqui, Leo Scheller, Joseph Giuseppe Schmidt, Stephen Michael Buckley, Maddalena Elia, Arne Schneuing, Yangyang Miao, Martin Pacesa, Evgenia Elizarova, Rebecca Manuela Neeser

Molecular recognition events between proteins drive biological processes in living systems1. However, higher levels of mechanistic regulation have emerged, in which protein-protein interactions are conditioned to small molecules2, 3, 4-5. Despite recent ad ...

NATURE PORTFOLIO2025

Hydrogen-induced tunable remanent polarization in a perovskite nickelate

Michele Kotiuga

Materials with field-tunable polarization are of broad interest to condensed matter sciences and solid-state device technologies. Here, using hydrogen (H) donor doping, we modify the room temperature metallic phase of a perovskite nickelate NdNiO3 into an ...

Nature Portfolio2024

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

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

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

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

Hydrogen clathrate hydrates are ice-like crystalline substances in which hydrogen molecules are trapped inside polyhedral cages formed by the water molecules. Small cages can host only a single H-2 molecule, while each large cage can be occupied by up to f ...

Aip Publishing2024

Chalcogen bonding catalysis

Jieping Zhu

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

Royal Society of Chemistry2024

TMX5/TXNDC15, a natural trapping mutant of the PDI family is a client of the proteostatic factor ERp44

Maurizio Molinari

The ER is the organelle of nucleated cells that produces lipids, sugars, and proteins. More than 20 ER-resident members of the protein disulfide isomerase (PDI) family regulate formation, isomerization, and disassembly of covalent bonds in newly synthesize ...

LIFE SCIENCE ALLIANCE LLC2024

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

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Zhidian Zhang

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

EPFL2024

Biobased surfactant

Jeremy Luterbacher, Stefania Bertella, Anastasiia Komarova, Songlan Sun

The present invention relates to a compound of the general formula (I), and (II)wherein one of R11 and R12 is hydrogen and the other is -CH2-R70, and one of R13 and R14 is hydrogen and the other is -CH2-R71, or wherein one of R11 and R12 is hydrogen and th ...

2024

Biobased surfactant

Jeremy Luterbacher, Stefania Bertella, Anastasiia Komarova, Songlan Sun

The present invention relates to a compound of the general formula (I), (II) and (III), more specifically of formula (Ia), (Ib), (Ic)wherein R11 and R12 or R21 and R22 or R31 and R32 are both hydrogen or form together with CHR50 a cyclic moiety or one of R ...

2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Green hydrogen production using Shewanella oneidensis MR-1 bioanode and cuprous oxide-based photocathode

Michele Morgante

In recent years, many efforts have been made to find alternative renewable energy sources that can ideally replace the use of fossil fuels in all aspects. One of the new emerging energy technologies is the bioelectrochemical system, of which two types are ...

EPFL2024

Tailoring nanocatalysts and reaction interfaces for water- and CO2-electrolysis

Thi Ha My Pham

Renewable energy sources offer a promising solution for mitigating sustainability and CO2 emissions-related issues due to their vast energy generation capacity. They enable hydrogen production via water electrolysis, as well as carbon capture and utilizati ...

EPFL2024

Membrane electrode assembly simulation of anion exchange membrane water electrolysis

Jan Van Herle, Zoé Mury, Suhas Nuggehalli Sampathkumar, Khaled Lawand

Anion exchange membrane water electrolysis (AEMWE) offers a green hydrogen production method that eliminates the need for platinum group metals (PGM) as electrocatalysts. This study employs a COMSOL (R) 6.0 model to simulate a 1x1 cm(2) Ni fibre - Raney (R ...

Elsevier2024

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

Soft Mechanochemistry of Disulfide-Crosslinked Polymer Networks

Zhao Meng

Mechanochemistry harnesses mechanical force to facilitate chemical reactions. Traditionally, the field of polymer mechanochemistry has used methods to activate chemical bonds, which use forces that are larger than those that are required to break a covalen ...

EPFL2024

Design and assessment of an evaporating water-cooled methanation reactor for a SOE-based power-to-methane system

Philippe Aubin

The transition towards clean renewable energy sources, where wind and solar are prone to variation, requires adequate energy storage. Power-to-methane (PtM) systems can be part of the solution. Specifically, solid-oxide-electrolyser (SOE) based PtM systems ...

EPFL2024