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Concept

État de transition

Publications associées (27)

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

Importance of hydropower reservoirs and dams in Europe to mitigate the energy crisis and to serve as a catalyst and enabler for the Green Deal

Anton Schleiss

Hydropower has a long tradition in Europe and contributed significantly during the last century to industrial development and welfare in most of the countries in Europe. The ambitious plan for an energy transition in Europe now seeks to achieve a lowcarbon ...

CRC Press/Balkema2023

Bayesian Optimization for Chemical Reactions

Philippe Schwaller, Jeff Guo, Bojana Rankovic

Reaction optimization is challenging and traditionally delegated to domain experts who iteratively pro-pose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach convergence ...

Swiss Chemical Soc2023

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Andrea Fedrigucci

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

Routing and charging game in ride-hailing service with electric vehicles

John Lygeros, Kenan Zhang

This paper studies the routing and charging behaviors of electric vehicles in a competitive ride-hailing market. When the vehicles are idle, they can choose whether to continue cruising to search for passengers, or move a charging station to recharge. The ...

IEEE2023

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Molten globule-like transition state of protein barnase measured with calorimetric force spectroscopy

Sebastian James Davis

Understanding how proteins fold into their native structure is a fundamental problem in biophysics, crucial for protein design. It has been hypothesized that the formation of a molten globule intermediate precedes folding to the native conformation of glob ...

National Academy of Sciences2022

Precision dynamical mapping using topological data analysis reveals a hub-like transition state at rest

Raphaël Pierre Liégeois

In the absence of external stimuli, neural activity continuously evolves from one configuration to another. Whether these transitions or explorations follow some underlying arrangement or lack a predictable ordered plan remains to be determined. Here, usin ...

Nature Portfolio2022

2.4-angstrom structure of the double-ring Gemmatimonas phototrophica photosystem

Henning Paul-Julius Stahlberg

Phototrophic Gemmatimonadetes evolved the ability to use solar energy following horizontal transfer of photosynthesis-related genes from an ancient phototrophic proteobacterium. The electron cryo-microscopy structure of the Gemmatimonas phototrophica photo ...

AMER ASSOC ADVANCEMENT SCIENCE2022

Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F- + CH3CH2Cl reaction

Eduardo Carrascosa Casado

Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product chann ...

NATURE PORTFOLIO2021

Near-Atomic-Scale Mapping of Electronic Phases in Rare Earth Nickelate Superlattices

Duncan Thomas Lindsay Alexander, Bernat Mundet

Nanoscale mapping of the distinct electronic phases characterizing the metal-insulator transition displayed by most of the rare-earth nickelate compounds is fundamental for discovering the true nature of this transition and the possible couplings that are ...

AMER CHEMICAL SOC2021

Low‐Temperature Intramolecular [4+2] Cycloaddition of Allenes with Arenes for the Synthesis of Diene Ligands

Rosario Scopelliti, Jérôme Waser, Farzaneh Fadaei Tirani, Matthew Wodrich, Durga Prasada Rao Hari, Guillaume Dominique Pisella

The intramolecular [4+2] cycloaddition between arenes and allenes first reported by Himbert gives rapid access to rigid polycyclic scaffolds. Herein, we report a one‐pot oxyalkynylation/cycloaddition reaction proceeding under mild conditions (23–90 °C) and ...

Wiley-VCH Verlag GmbH2020

Energy transition challenges in under-occupied homes: Assessment of two peri-urban neighbourhoods of single-family houses

Emmanuel Rey, Judith Elisa Drouilles

Current planning policies aim at putting a stop to urban sprawl by favouring densification processes. In this context, future developments are more likely to happen in strategic urban areas than in existing peri-urban neighbourhoods of single-family houses ...

2020

Ultrafast X-ray Spectroscopy of Heme Proteins

Dominik Kinschel

With the advent of X-ray free-electron lasers (XFELs) time-resolved X-ray spectroscopic techniques have advanced to the femtosecond regime. These are element selective techniques which offer unique insight into the electronic and chemical environment and d ...

EPFL2020

Reversible Magnetic Transition in a Bench-Stable Radical Cation Triggered by Structural Transition in the Magnetically Silent Counteranion

Sergio Vela Llausi

Fabrication of bench-stable radical ions under ambient conditions is of utmost significance from the perspective of materials and structural (solid-state) chemistry. Two exceptionally stable benzotriazinyl radical cationic salts of 1-phenyl-3(phenylamino)- ...

2020

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Alfredo Pasquarello

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW ...

2020

Unimolecular fragmentation and radiative cooling of isolated PAH ions: A quantitative study

Eduardo Carrascosa Casado

Time-resolved spontaneous and laser-induced unimolecular fragmentation of perylene cations (C20H12+) has been measured on timescales up to 2 s in a cryogenic electrostatic ion beam storage ring. We elaborate a quantitative model, which includes fragmentati ...

AMER INST PHYSICS2020

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

Sergio Vela Llausi, Maria Fumanal Quintana

The thermal spin crossover (SCO) phenomenon refers to an entropy-driven spin transition in some materials based on d(6)-d(9) transition metal complexes. While its molecular origin is well known, intricate SCO behaviours are increasingly common, in which th ...

ROYAL SOC CHEMISTRY2020

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Berend Smit, Senja Dominique Barthel

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

2019