Lista de obras - Feliu Maseras - Dominio Público Uruguay

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

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 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)]+

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 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/

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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

artículo científico publicado en 2019

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

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2018

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

artículo científico publicado en 2015

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

artículo científico publicado en 2013

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

artículo científico publicado en 2014

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2005

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2007

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

artículo científico publicado en 2007

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2008

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

artículo científico publicado en 2018

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

artículo científico publicado en 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].

artículo científico publicado en 2005

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

artículo científico publicado en 2006

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 2017

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

artículo científico publicado en 2010

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

artículo científico publicado en 2003

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

artículo científico publicado en 2014

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

artículo científico publicado en 2006

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

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 2009

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 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.

artículo científico publicado en 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.

artículo científico publicado en 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 ⬇️

artículo científico publicado el 21 de abril de 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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.

artículo científico publicado en 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.

artículo científico publicado en 2006

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 2012

Through-Space Ligand Interactions in Enantiomeric Dinuclear Ru Complexes

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 2001

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

artículo científico publicado en 2009

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

artículo científico publicado en 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.

artículo científico publicado en 2009

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

artículo científico publicado en 2007

Lista de obras de Feliu Maseras

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

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

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.

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

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

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

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

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

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

A theoretical analysis of a classic example of supramolecular catalysis

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

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

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/

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

GARLEEK: Adding an extra flavor to ONIOM

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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