Latest Publications

Conduction Mechanisms in Oxide-Carbonate Electrolytes for SOFC: Highlighting the Role of the Interfa

The Journal of Physical Chemistry C 2018 DOI: 10.1021/acs.jpcc.8b02174 A comprehensive density functional theory investigation of...

Taming Nickel-Catalyzed Suzuki-Miyaura Coupling: A Mechanistic Focus on Boron-to-Nickel Transmetalat

ACS Catalysis 2018 DOI: 10.1021/acscatal.8b00933 The mechanism of boron-to-nickel transmetalation, the key step of the nickel-catalyzed...

Excited-State Dynamics of Dithienylethenes Functionalized for Self-Supramolecular Assembly

The Journal of Physical Chemistry A 2018 DOI: 10.1021/acs.jpca.7b10767 The photoswitching and competitive processes of two photochromic...

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in trans

The Journal of Chemical Physics 2018 DOI: 10.1063/1.5019641 The computationally assisted, accelerated design of inorganic functional...

How are the charge transfer descriptors affected by the quality of the underpinning electronic densi

Journal of Computational Chemistry 2018 DOI: 10.1002/jcc.25144 pdf With the aim of investigating qualitatively and quantitatively the...

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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Chemical Theory and Modelling Group