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Valerio D’Elia, Amylia A. Ghani, Antoine Monassier, Julien Sofack-Kreutzer, Jeremie D. A. Pelletier, Markus Drees, Sai V. C. Vummaleti, Albert Poater, Luigi Cavallo, Mirza Cokoja, Jean-Marie Basset, Fritz.E. Kühn
Dynamics of the NbCl5 -Catalyzed Cycloaddition of Propylene Oxide and CO2 : Assessing the Dual Role of the Nucleophilic Co-Catalysts
Chem. Eur. J. , 2014, 20, 11870-11882
DOI: 10.1002/chem.201400324
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Simone Manzini, Albert Poater, David J. Nelson, Luigi Cavallo, Steven P. Nolan
How phenyl makes a difference: mechanistic insights into the ruthenium(ii)-catalysed isomerisation of allylic alcohols
Chem. Sci., 2014, 5, 180-188
DOI: 10.1039/c3sc52612g

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes
Chem. Soc. Rev., 2014, 43, 5089-5105
DOI: 10.1039/c4cs00040d

Oriol Planas, Martin Clémancey, Jean-Marc Latour, Anna Company, Miquel Costas
Structural modeling of iron halogenases: synthesis and reactivity of halide-iron(IV)-oxo compounds
Chemical Communications, 2014, 50, 10887-10890
DOI: 10.1039/c4cc03234a

Albert Poater, Eva Pump, Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo
The activation mechanism of Fe-based olefin metathesis catalysts
Chemical Physics Letters, 2014, 610-611, 29-32
DOI: 10.1016/j.cplett.2014.06.063

Laura Orian, Marcel Swart, F. Matthias Bickelhaupt
Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization
ChemPhysChem, 2014, 15, 219-228
DOI: 10.1002/cphc.201300934
OpenAccess: –
Keywords: Homogeneous catalysis

Lluís Blancafort
Photochemistry and Photophysics at Extended Seams of Conical Intersection
ChemPhysChem, 2014, 15, 3166-3181
DOI: 10.1002/cphc.201402359

Lionello Pogliani, Jesus Vicente de Julian-Ortiz, Emili Besalú
The Titius-Bode Relationship and the Lability of QSAR/QSPR Models
Commun. Math. Comput. Chem., 2014, 71, 143-148
DOI: ISSN 0340-6253

Prateeti Chakraborty, Jaydeep Adhikary, Sugata Samanta, Daniel Escudero, Abril C. Castro, Marcel Swart, Sanjib Ghosh, Antonio Bauzá, Antonio Frontera, Ennio Zangrando, Debasis Das
Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes
Crystal Growth & Design, 2014, 14, 4111-4123
DOI: 10.1021/cg500717n

Alexander A. Voityuk
Estimation of Electronic Coupling for Charge Transfer in Bioinorganic Molecules
Curr. Inorg. Chem., 2014, 3, 260-269
DOI: 10.2174/1877944103666140110230337