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Chemical Theory and Modelling Group
PSL University - Chimie ParisTech
Latest Publications
B,N‐Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and clust
Journal of Computational Chemistry 2018 DOI: 10.1002/jcc.25148 A comprehensive theoretical study of the oxygen reduction reaction (ORR)...
Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited
The Journal of physical chemistry A 2018 DOI: 10.1021/acs.jpca.7b10033 pdf To provide tools to interpret photochemical reactions, in this...
Evidence for a Cooperative Mechanism Involving Two Palladium(0) Centers in the Oxidative Addition of
Chemistry European Journal 2018 DOI: 10.1002/chem.201704899 Oxidative addition of iodoarenes (ArI) to Pd0 ligated by...
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