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List of works by Feliu Maseras

A Critical Analysis of the Cyclic and Open Alternatives of the Transmetalation Step in the Stille Cross-Coupling Reaction

scientific article published on 01 November 2006

A DFT Study of the Effect of the Ligands in the Reductive Elimination from Palladium Bis(allyl) Complexes†

A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin

scientific article published on 01 September 2006

A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(ii)–C bonds† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc01161c.

scientific article published on 4 May 2018

A Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)-C(sp3) Bond Formation

scientific article published on 16 January 2018

A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4.(DHQD)2PYDZ: enantioselectivity as a function of chain length

scientific article published in January 2005

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

scientific article published on 21 January 2020

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

A computational study on the role of chiral N-oxides in enantioselective Pauson-Khand reactions

scientific article published on 19 July 2011

A general mechanism for the copper- and silver-catalyzed olefin aziridination reactions: concomitant involvement of the singlet and triplet pathways.

scientific article published on 22 January 2013

A theoretical analysis of a classic example of supramolecular catalysis

scientific article published on 21 November 2006

A valuable, inexpensive Cui/n-heterocyclic carbene catalyst for the selective diboration of styrene

scientific article published on 01 January 2007

Accelerated Ru-Cu Trinuclear Cooperative C-H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation

scientific article published on 11 September 2018

An oscillating C22? unit inside a copper rectangleElectronic supplementary information (ESI) available: NMR spectra and computational details. See http://www.rsc.org/suppdata/cc/b3/b301842c/

scientific article published on 01 June 2003

An unprecedented alpha-C-C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex

scientific article published on 01 April 2003

An unusual example of hypervalent silicon: a five-coordinate silyl group bridging two palladium or nickel centers through a nonsymmetrical four-center two-electron bond

scientific article published on 11 December 2013

Base-catalyzed inversion of chiral sulfur centers. A computational study

scientific article published on 01 June 2004

Bond energy M–C/H–C correlations: dual theoretical and experimental approach to the sensitivity of M–C bond strength to substituentsElectronic supplementary information (ESI) available: methods of calculation; Fig. S1: Comparison of calculated

scientific article published on 01 February 2003

Brønsted acid catalyzed Morita-Baylis-Hillman reaction: a new mechanistic view for thioureas revealed by ESI-MS(/MS) monitoring and DFT calculations.

scientific article published in November 2009

C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment

scientific article published in March 2009

C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.

scientific article published on October 2010

Caesium fluoride-mediated hydrocarboxylation of alkenes and allenes: scope and mechanistic insights

scientific article published on 11 September 2019

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

scientific article published on 10 January 2018

Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and Isothiazoles

scientific article published on 14 July 2017

Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study

scientific article published in March 2013

Chemo-, regio-, and stereoselective silver-catalyzed aziridination of dienes: scope, mechanistic studies, and ring-opening reactions

scientific article published on 28 March 2014

Chiral transition-metal complexes as Brønsted-acid catalysts for the asymmetric Friedel–Crafts hydroxyalkylation of indoles

scientific article published on 06 June 2014

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 Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems

scientific article published on 25 April 2018

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

scientific article published on 14 December 2015

Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes

scientific article published in November 2013

Computational characterization of the mechanism for coinage-metal-catalyzed carboxylation of terminal alkynes

scientific article published on 08 October 2014

Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines

scientific article published on 5 October 2017

Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanisms.

scientific article published on 12 July 2013

Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide

scientific article

Computational study on the difference between the Co-C bond dissociation energy in methylcobalamin and adenosylcobalamin

scientific article published on 01 August 2005

Computational study with DFT and kinetic models on the mechanism of photoinitiated aromatic perfluoroalkylations

scientific article published on 14 May 2015

Cooperative Reductive Elimination: The Missing Piece in the Oxidative-Coupling Mechanistic Puzzle

scientific article

Copper-Catalyzed N-F Bond Activation for Uniform Intramolecular C-H Amination Yielding Pyrrolidines and Piperidines

scientific article published on 20 May 2019

Cover Feature: New Vistas in Transmetalation with Discrete “AgCF 3 ” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions (Chem. Eur. J. 46/2018)

Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex

scientific article published on 01 July 2007

Crucial role of anions on the deprotonation of the cationic dihydrogen complex trans-[FeH(eta2-H2)(dppe)2]+

scientific article published on 28 April 2007

Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture.

scientific article

DFT Rationalization of the Diverse Outcomes of the Iodine(III)-Mediated Oxidative Amination of Alkenes

scientific article published on 23 April 2016

Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide.

scientific article published in May 2003

Diastereodivergent Enantioselective [8 + 2] Annulation of Tropones and Enals Catalyzed by N-Heterocyclic Carbenes

scientific article published on 23 April 2019

Dihydrogen to dihydride isomerization mechanism in [(C5Me5)FeH2(Ph2PCH2CH2PPh2)]+ through the experimental and theoretical analysis of kinetic isotope effects

scientific article published in December 2006

Direct arylation of arene C-H bonds by cooperative action of NHcarbene-ruthenium(II) catalyst and carbonate via proton abstraction mechanism

scientific article

Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-ols by Sequential Metal-Free Diene Aziridination/Kinetic Resolution

scientific article published on 03 September 2019

Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis

scientific article published on 17 January 2018

Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes

scientific article published in June 2001

Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface

scientific article published on 06 September 2018

Experimental and computational studies of hydrogen bonding and proton transfer to [Cp*Fe(dppe)H].

scientific article published in January 2005

Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides

scientific article published on 01 May 2006

Exploring the Role of Coinage Metalates in Trifluoromethylation: A Combined Experimental and Theoretical Study

scientific article published on 26 March 2019

Factors affecting imine coordination in (iminoterpyridine)MX2(M = Fe, Co, Ni, Zn): synthesis, structures, DFT calculations and ethylene oligomerisation studies

Four Oxidation States in a Single Photoredox Nickel-Based Catalytic Cycle: A Computational Study

scientific article published on 14 February 2019

Functional-Group-Tolerant, Silver-Catalyzed N-N Bond Formation by Nitrene Transfer to Amines

scientific article published on 18 January 2017

GARLEEK: Adding an extra flavor to ONIOM

scientific article published on 21 November 2018

Gold(I)-Catalyzed Intermolecular Hydroalkoxylation of Allenes: A DFT study

scientific article published on 01 June 2009

Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMen Ph(3-n) )4 ].

scientific article published on 20 October 2017

Highly modular P-OP ligands for asymmetric hydrogenation: synthesis, catalytic activity, and mechanism

scientific article

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

Managing the computational chemistry big data problem: the ioChem-BD platform

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

Mechanism of the Base-Assisted Displacement of Chloride by Alcohol in Sulfinyl Derivatives

scientific article published on 01 August 2006

Mechanism of the [(NHC)AuI]-Catalyzed Rearrangement of Allylic Acetates. A DFT Study

scientific article published on 01 January 2009

Mechanistic Study of Amine to Imine Oxidation in a Dinuclear Cu(II) Complex Containing an Octaaza Dinucleating Ligand

scientific article published on 01 July 2010

Mechanistic and computational studies of the atom transfer radical addition of CCl4 to styrene catalyzed by copper homoscorpionate complexes.

scientific article published on 14 February 2011

Merging sustainability with organocatalysis in the formation of organic carbonates by using CO(2) as a feedstock

scientific article published on 4 September 2012

Metal-arene interactions in dialkylbiarylphosphane complexes of copper, silver, and gold

scientific article published on 01 May 2010

Mild, reversible reaction of iridium(III) amido complexes with carbon dioxide

scientific article published on 28 August 2012

New Vistas in Transmetalation with Discrete “AgCF 3 ” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions

scientific article published on 19 June 2018

On the Use of Thermodynamic Cycles for the Calculation of Standard Potentials for the Oxidation of Solid Metals in Solution

scientific article published on 13 November 2018

Oxidative dehydrogenation of an amine group of a macrocyclic ligand in the coordination sphere of a CuII complex

scientific article published on 22 June 2009

Palladium Round Trip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: An Experimental and DFT Study of the Transmetalation Step

scientific article (publication date: 7 July 2010)

Pd-catalysed mono- and dicarbonylation of aryl iodides: insights into the mechanism and the selectivity

scientific article published on 22 July 2014

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

article

Photoinduced O2-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex

scientific article published in 2018

Photosynthesis of a Dihydroimidazopyridine Chelate Shines Light on the Reactions of a Photoactivated Iron(III) Complex with O2

scientific article published on 06 October 2020

Practical Implications of Boron-to-Zinc Transmetalation for the Catalytic Asymmetric Arylation of Aldehydes

scientific article published on 01 January 2008

Proton abstraction mechanism for the palladium-catalyzed intramolecular arylation.

scientific article published in February 2006

Proton-abstraction mechanism in the palladium-catalyzed intramolecular arylation: substituent effects

scientific article published on 27 April 2007

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

scientific article published on 24 January 2009

QM/MM methods in inorganic chemistry

scientific article published on 14 March 2008

Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations ⬇️

scientific article published on April 21, 2011

Rationale for the sluggish oxidative addition of aryl halides to Au(I).

scientific article published on February 2014

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

scientific article published on 24 February 2014

Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts

scientific article

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

Selective Homogeneous and Heterogeneous Gold Catalysis with Alkynes and Alkenes: Similar Behavior, Different Origin

scientific article published on 01 August 2008

Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl Complexes

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

Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

scientific article published on 01 January 2003

Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

scientific article published on 01 September 2018

Structural analysis of zincocenes with substituted cyclopentadienyl rings.

scientific article

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.

scientific article

Substitution Reactions in Dinuclear Ru-Hbpp Complexes: an Evaluation of Through-Space Interactions

scientific article published on 13 January 2012

Synthesis of PCP-supported nickel complexes and their reactivity with carbon dioxide

scientific article published on 23 April 2012

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

scientific article published on 26 February 2020

The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate

article

The diverse mechanisms for the oxidative addition of C-Br bonds to Pd(PR3) and Pd(PR3)2 complexes

scientific article published on 10 October 2019

The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift

article

The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?

The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes

scientific article published on 31 May 2012

Through-Space Ligand Interactions in Enantiomeric Dinuclear Ru Complexes

scientific article published on 01 July 2010

Towards configurationally stable [4]helicenes: enantioselective synthesis of 12-substituted 7,8-dihydro[4]helicene quinones

scientific article published on 01 January 2008

Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study.

scientific article published in August 2001

Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: a theoretical analysis on the reaction mechanisms.

scientific article published in October 2009

Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes

scientific article published on 28 September 2020

Why is the Suzuki-Miyaura cross-coupling of sp3 carbons in alpha-bromo sulfoxide systems fast and stereoselective? A DFT study on the mechanism.

scientific article published in June 2009

[(NHC)AuI]-Catalyzed Formation of Conjugated Enones and Enals: An Experimental and Computational Study

scientific article published on 01 January 2007

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