Concept

État de transition

Publications associées (156)

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

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, Jean-Marc Triscone

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, Artem Tsymbal

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 ...

2020

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

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, Aleksei Tal

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 ...

AMER PHYSICAL SOC2020

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

Near-infrared reversible photoswitching of an isolated azobenzene-stilbene dye

Eduardo Carrascosa Casado, Gabriel Da Silva

Photoswitching of a charged azobenzene-stilbene dye is investigated through laser excitation in a tandem ion mobility mass spectrometer. Action spectra associated with E -> Z and Z -> E photoisomerisation of the stilbene group exhibit bands at 685 and 440 ...

ELSEVIER2020

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

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

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

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