Electron transfer induced dissociation of chloro-cyano-benzene radical anion: driving chemical reactions via charge restraints

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (27)

Competitive Dehydrogenation and Backbone Fragmentation of Superhydrogenated PAHs: A Laboratory Study

Robert Richter, Eduardo Carrascosa Casado

Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to catalyze the formation of H-2 in certain regions of space, but it remains unclear under which circumstances this mechanism is viable given the reduced carbon backbone stabilit ...

2021

Laser photo-detachment combined with Langmuir probe in magnetized electronegative plasma: how the probe size affects the plasma dynamic?

Ivo Furno, Riccardo Agnello

Laser photo-detachment combined with a Langmuir probe (LP) is used to diagnose negative ion properties in electronegative plasmas. The technique relies on the combined use of a laser pulse and an LP. The laser pulse converts negative ions into electron-ato ...

2021

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Andrea Grisafi, Jigyasa Nigam

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

The redox properties of two large DNA fragments composed of 39 base pairs, differing only by an 8-oxoguanine (8oxoG) defect replacing a guanine (G), were investigated in physiological conditions using mixed quantum mechanical/molecular mechanical (QM/MM) m ...

AMER CHEMICAL SOC2020

Carbon dioxide reduction by lanthanide(iii) complexes supported by redox-active Schiff base ligands

Rosario Scopelliti, Marinella Mazzanti, Davide Toniolo, Nadir Jori

Here we have explored the ability of Schiff bases to act as electron reservoirs and to enable the multi-electron reduction of small molecules by lanthanide complexes. We report the reductive chemistry of the Ln(iii) complexes of the tripodal heptadentate S ...

2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Feliciano Giustino, Samuel Poncé

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

Nuclear Quantum Effects: Fast and Accurate

Venkat Kapil

Atomistic simulations are a bottom up approach that predict properties of materials by modelling the quantum mechanical behaviour of all electrons and nuclei present in a system. These simulations, however, routinely assume nuclei to be classical particles ...

EPFL2020

Page 2 sur 2