Publications associées à Direct Assessment of Electron Delocalization on NMR Chemical Shifts

Publications associées (6)

MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation

This work introduces MiDi, a novel diffusion model for jointly generating molecular graphs and their corresponding 3D atom arrangements. Unlike existing methods that rely on predefined rules to determine molecular bonds based on the 3D conformation, MiDi o ...

Springer International Publishing Ag2023

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio

Recent advancement in quantitative liquid-jet photoelectron spectroscopy enables the accurate determination of the absolute-scale electronic energetics of liquids and species in solution. The major objective of the present work is the determination of the ...

ROYAL SOC CHEMISTRY2022

New Vinylation and Alkynylation Strategies with Hypervalent Iodine Reagents and Diazo Compounds

Guillaume Dominique Pisella

The development of a sequential copper-catalyzed oxy-alkynylation/intramolecular [4+2] cycloaddition of allenes and arenes was investigated at first. This one-pot protocol allowed the construction of complex polycylic architectures with high efficiency fro ...

EPFL2021

NMR Study of Spin Dynamics in V7Zn and V7Ni Molecular Rings

Alice Radaelli

We present a(1)H NMR investigation of spin dynamics in two finite integer spin molecular nanomagnetic rings, namely V7Zn and V7Ni. This study could be put in correlation with the problem of Haldane gap in infinite integer spin chains. While V7Zn is an appr ...

2020

A comparison of in vivo (13) C MR brain glycogen quantification at 9.4 and 14.1 T

Rolf Gruetter, Yves Pilloud, Ruud van Heeswijk

The high molecular weight and low concentration of brain glycogen render its noninvasive quantification challenging. Therefore, the precision increase of the quantification by localized (13) C MR at 9.4 to 14.1 T was investigated. Signal-to-noise ratio inc ...

Wiley2012

The molecular cat

Majed Chergui

A manifestation of electronic entanglement in core-level spectroscopic measurements of diatomic molecules, reported recently by Schoffler and co-workers, is discussed. The results are reminiscent of Schrodinger's famous Gedanken experiment with the cat (se ...

2009