Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

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Visualization, Interactive Handling and Simulation of Molecules in Commodity Augmented Reality in Web Browsers Using moleculARweb's Virtual Modeling Kits

Matteo Dal Peraro, Luciano Andres Abriata, Lucien Fabrice Krapp, Fabio Jose Cortes Rodriguez

moleculARweb (https://molecularweb.epfl.ch) began as a website for education and outreach in chemistry and structural biology through augmented reality (AR) content that runs in the web browsers of regular devices like smartphones, tablets, and computers. ...

SWISS CHEMICAL SOC2022

Validation of bond models for the crack width estimation based on detailed measurements

Aurelio Muttoni, Enrique Corres Sojo

Crack formation and development in reinforced concrete structures is a complex mechanism affected by a large number of factors. Typically, the estimation of the crack width as a function of the reinforce-ment stress state is based on simplified assumptions ...

2022

New methods for structure determination and speciation by NMR crystallography

Martins Balodis

NMR crystallography has been around for half a century, but with the advent of NMR crystal structure determination protocols in the last decade it has shown perspectives that were not seen before. Amalgamation of NMR and crystal structure determination has ...

EPFL2022

Competing Effects of Hydration and Cation Complexation in Single-Chain Alginate

Alginic acid, a naturally occurring anionic polyelectrolyte, forms strong physically cross-linked hydrogels in the presence of metal cations. The latter engage in electrostatic interactions that compete with intra- and intermolecular hydrogen bonds, determ ...

American Chemical Society2022

Harmonic decomposition of the trace of 1D transfer matrices in layered media

Antonio Joaquin Garcia Suarez

The Transfer Matrix formalism is ubiquitous when it comes to study wave propagation in various stratified media, applications ranging from Seismology to Quantum Mechanics. A relation between variables at two points in two different layers can be establishe ...

2022

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Shubhajit Das

Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

AMER CHEMICAL SOC2021

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Seyedmohamad Moosavi, Berend Smit, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Copper-catalyzed transformations of carboradicals generated by electrochemical and photochemical methods: oxidative amination and polyfluoroarylation

Xiangli Yi

Organic radicals are highly active species that can undergo various transformations. Electrochemistry and photochemistry are efficient methods for the generation of these species of high energy, through single electron transfer processes under mild conditi ...

EPFL2021

New Strategies for the Functionalization of Alkenes Exploiting Tethering Chemistry and Ring Strain

Bastian Antoine Rodolphe Claude Muriel

Amino alcohols, cyclopropanes and nitriles are privileged structural motifs found in the scaffold of natural products and bioactive compounds. In addition, they are versatile building blocks in organic chemistry. The development of new and increasingly eff ...

EPFL2021

Revisiting Cation Complexation and Hydrogen Bonding of Single-Chain Polyguluronate Alginate

Modifying the properties of bio-based materials has garnered increasing interest in recent years. In related applications, the ability of alginates to complex with metal ions has been shown to be effective in liquid-to-gel transitions, useful in the develo ...

American Chemical Society2021

Helical electronic transitions of spiroconjugated molecules

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Royal Society of Chemistry2021

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