List of works - Maria Besora

A Quantitative Model for Alkane Nucleophilicity Based on C-H Bond Structural/Topological Descriptors

scientific article published on 21 January 2020

A combined theoretical and experimental study on the role of spin states in the chemistry of Fe(CO)5 photoproducts

scientific article published in March 2009

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

scientific article published on 03 February 2012

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches.

scientific article published on 10 January 2018

Competitive and selective Csp3-Br versus Csp2-Br bond activation in palladium-catalysed Suzuki cross-coupling: an experimental and theoretical study of the role of phosphine ligands

scientific article published on December 2010

Computational Analysis of Amine−Borane Adducts as Potential Hydrogen Storage Materials with Reversible Hydrogen Uptake

scientific article published on 24 May 2008

Computational Characterization of the Origin of Selectivity in Cycloaddition Reactions Catalyzed by Phosphoric Acid Derivatives

scientific article published on 14 December 2015

Computational study of PtBu3 as ligand in the palladium-catalysed amination of phenylbromide with morpholine☆

Effect of the nature of the metal atom on hydrogen bonding and proton transfer to [Cp*MH3(dppe)]: tungsten versus molybdenum

scientific article published in January 2008

Gold(I) carbenes by retro-Buchner reaction: generation and fate

scientific article published on 31 December 2013

Influence of media and homoconjugate pairing on transition metal hydride protonation. An IR and DFT study on proton transfer to CpRuH(CO)(PCy3).

scientific article

Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes

scholarly article by Maria Besora et al published 10 May 2010 in Organometallics

Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects

scientific article published on 07 January 2021

Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes

article

Protonation of transition-metal hydrides: a not so simple process.

scientific article published on 24 January 2009

Reaction of alkynes and azides: not triazoles through copper-acetylides but oxazoles through copper-nitrene intermediates.

scientific article published on 24 February 2014

Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results

scientific article published on 16 November 2018

Silyl, Hydrido Silylene or Alternative Bonding Modes: The Many Possible Structures of [(C5H5)(PH3)IrX]+(X = SiHR2and SiR3; R = H, CH3, SiH3, and Cl)

article published in 2006

Silyl, Hydrido-Silylene, or Other Bonding Modes: Some Unusual Structures of [(dhpe)Pt(SiHR2)]+(dhpe = H2PCH2CH2PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)]+(R = Me, Cl) from DFT Calculations

scientific article published on 01 December 2002

Spin-state changes and reactivity in transition metal chemistry: Reactivity of iron tetracarbonyl

article published in 2009

Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6.