List of works - Gregori Ujaque

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 Measureable Equilibrium between Iridium Hydride Alkylidene and Iridium Hydride Alkene Isomers

scholarly article by Margarita Paneque et al published 12 July 2004 in Angewandte Chemie International Edition

A Reversible Phase Transition of 2D Coordination Layers by B-H∙∙∙Cu(II) Interactions in a Coordination Polymer

scientific article published on 03 September 2019

A Tetraferrocenyl-Resorcinarene Cavitand as a Redox-Switchable Host of Ammonium Salts

scientific article published on 10 June 2015

A versatile Ru catalyst for the asymmetric transfer hydrogenation of both aromatic and aliphatic sulfinylimines

scientific article published on 11 January 2012

Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications.

scientific article published on 8 September 2016

Aromatic C-F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study.

scientific article published on 27 May 2009

Breaking an electronically preferred symmetry by steric effects in a series of [Ir(biph)X(QR3)2] compounds (X=Cl or I, Q=P or As)

article

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

Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole

scientific article published in January 2003

Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols

scientific article published on 25 January 2020

Cationic Intermediates in the Pd-Catalyzed Negishi Coupling. Kinetic and Density Functional Theory Study of Alternative Transmetalation Pathways in the Me–Me Coupling of ZnMe2andtrans-[PdMeCl(PMePh2)2]

scientific article published on 08 August 2011

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

scientific article published on 20 March 2014

Chemical and Constitutional Influences in the Self-Assembly of Functional Supramolecular Hydrogen-Bonded Nanoscopic Fibres

scientific article published on 01 December 2006

Computational Evidence of the Importance of Substituent Bulk on Agostic Interactions in Ir(H)2(PtBu2Ph)2+

article

Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction

scientific article published on 01 June 2005

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

Counteranion and Solvent Assistance in Ruthenium-Mediated Alkyne to Vinylidene Isomerizations

scientific article published on 08 July 2013

Counteranion-Dependent Reaction Pathways in the Protonation of Cationic Ruthenium–Vinylidene Complexes

Csp3-F bond activation by nucleophilic attack of the {Pt2S2} core assisted by non-covalent interactions.

scientific article published on 29 April 2008

C−H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study

article

Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance

Direct Asymmetric Hydrogenation of N-Methyl and N-Alkyl Imines with an Ir(III)H Catalyst

scientific article published on 29 November 2018

Do Metal⋅⋅⋅Water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations

article

Effect of thetert-butiloxycarbonyl protecting group on the adsorption of protected amino-cyclopentene on the Si(100) surface

scholarly article in Physical Review B, vol. 75 no. 12, March 2007

Experimental and Theoretical Approaches to the Influence of the Addition of Pyrene to a Series of Pd and Ni NHC-Based Complexes: Catalytic Consequences

article

Experimental and computational studies on the iridium activation of aliphatic and aromatic C-H bonds of alkyl aryl ethers and related molecules

scientific article published in September 2009

First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes

scientific article published on 7 June 2016

Formation of a Vinyliminium Palladium Complex by C−C Coupling in Vinylcarbene Palladium Aryl Complexes

scholarly article by Ana C. Albéniz et al published February 2006 in Organometallics

GARLEEK: Adding an extra flavor to ONIOM

scientific article published on 21 November 2018

Gold(I)-catalyzed intermolecular oxyarylation of alkynes: unexpected regiochemistry in the alkylation of arenes

scientific article published on 01 November 2009

Gold-catalyzed [4C+2C] cycloadditions of allenedienes, including an enantioselective version with new phosphoramidite-based catalysts: mechanistic aspects of the divergence between [4C+3C] and [4C+2C] pathways.

scientific article

Gold-catalyzed [4C+3C] intramolecular cycloaddition of allenedienes: synthetic potential and mechanistic implications

scientific article published in January 2009

Gold-catalyzed cycloadditions involving allenes: mechanistic insights from theoretical studies

scientific article published on 01 January 2011

Highly efficient redox isomerisation of allylic alcohols catalysed by pyrazole-based ruthenium(IV) complexes in water: mechanisms of bifunctional catalysis in water

scientific article published on 15 May 2012

Hydroamination of Alkynes with Ammonia: Unforeseen Role of the Gold(I) Catalyst ⬇️

scientific article published on September 28, 2011

Internal Alkyne Isomerization to Vinylidene versus Stable π-Alkyne: Theoretical and Experimental Study on the Divergence of Analogous Cp*Ru and TpRu Systems

Iridium-Catalyzed Isomerization of N-Sulfonyl Aziridines to Allyl Amines

scientific article published on 06 September 2018

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

scientific article published on 01 August 2006

Mechanism of the rhodium-catalyzed asymmetric isomerization of allylamines to enamines

scientific article published in January 2008

Mechanistic Studies on the Pd-Catalyzed Vinylation of Aryl Halides with Vinylalkoxysilanes in Water: The Effect of the Solvent and NaOH Promoter

scientific article published in 2013

Mechanistic implications of the enantioselective addition of alkylzinc reagents to aldehydes catalyzed by nickel complexes with α-amino amide ligands

scientific article published on 10 November 2016

Mechanistic intricacies of gold-catalyzed intermolecular cycloadditions between allenamides and dienes.

scientific article published on 25 September 2013

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6]12- Metallocage

scientific article published on 07 August 2019

Nature of Cp*MoO2+ in water and intramolecular proton-transfer mechanism by stopped-flow kinetics and density functional theory calculations

scientific article published on 10 April 2007

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)

Palladium monophosphine Pd(PPh3): is it really accessible in solution?

scientific article published on 26 November 2013

Proton-transfer and H2-elimination reactions of main-group hydrides EH4- (E = B, Al, Ga) with alcohols

scientific article published on 01 April 2006

Pt(II) as a proton shuttle during C-H bond activation in the Shilov process

scientific article published on 6 January 2012

QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface

scientific article published on 01 November 2006

Rim, Side Arms, and Cavity: Three Sites for the Recognition of Anions by Tetraazolium Resorcinarene Cavitands

scientific article published on 22 September 2016

Self-assembly of mercaptane-metallacarborane complexes by an unconventional cooperative effect: a C-H...S-H...H-B hydrogen/dihydrogen bond interaction

scientific article published on 01 November 2005

Single-Site Homogeneous and Heterogeneized Gold(III) Hydrogenation Catalysts: Mechanistic Implications

scientific article published on 01 April 2006

Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations

article

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

Synthetic, mechanistic, and theoretical studies on the generation of iridium hydride alkylidene and iridium hydride alkene isomers

scientific article published in September 2009

The Origin of Anti-Markovnikov Regioselectivity in Alkene Hydroamination Reactions Catalyzed by [Rh(DPEphos)](.).

scientific article published on 25 May 2016

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

article

The Wacker process: inner- or outer-sphere nucleophilic addition? New insights from ab initio molecular dynamics

scientific article published on 01 August 2010

The nature of [PdCl(2)(C(2)H(4))(H(2)O)] as an active species in the Wacker process: new insights from ab initio molecular dynamics simulations

scientific article published on 29 March 2012

The reaction mechanism of the hydroamination of alkenes catalyzed by gold(I)-phosphine: the role of the counterion and the N-nucleophile substituents in the proton-transfer step.

scientific article published in January 2008

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

Theoretical and Synthetic Studies on Dihaptoacyl and β-Agostic Acyl Complexes of Molybdenum

article published in 1999

Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexes

scientific article published on 06 September 2011

Theoretical, structural and NMR studies of fluxionality in thiolato-bridged platinum(II)-platinum(IV) dinuclear complexes

scientific article published in November 1997

Unraveling the Pathway of Gold(I)-Catalyzed Olefin Hydrogenation: An Ionic Mechanism ⬇️

scientific article published on January 15, 2013

Unusual C−H Allylic Activation in the {PtII(cod)} Fragment Bonded to a {Pt2(μ-S)2} Core

When are tricoordinated PdII species accessible? Stability trends and mechanistic consequences

scientific article

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

List of works by Gregori Ujaque

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

A Measureable Equilibrium between Iridium Hydride Alkylidene and Iridium Hydride Alkene Isomers

A Reversible Phase Transition of 2D Coordination Layers by B-H∙∙∙Cu(II) Interactions in a Coordination Polymer

A Tetraferrocenyl-Resorcinarene Cavitand as a Redox-Switchable Host of Ammonium Salts

A versatile Ru catalyst for the asymmetric transfer hydrogenation of both aromatic and aliphatic sulfinylimines

Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications.

Aromatic C-F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study.

Breaking an electronically preferred symmetry by steric effects in a series of [Ir(biph)X(QR3)2] compounds (X=Cl or I, Q=P or As)

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

Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole

Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols

Cationic Intermediates in the Pd-Catalyzed Negishi Coupling. Kinetic and Density Functional Theory Study of Alternative Transmetalation Pathways in the Me–Me Coupling of ZnMe2andtrans-[PdMeCl(PMePh2)2]

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

Chemical and Constitutional Influences in the Self-Assembly of Functional Supramolecular Hydrogen-Bonded Nanoscopic Fibres

Computational Evidence of the Importance of Substituent Bulk on Agostic Interactions in Ir(H)2(PtBu2Ph)2+

Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction

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

Counteranion and Solvent Assistance in Ruthenium-Mediated Alkyne to Vinylidene Isomerizations

Counteranion-Dependent Reaction Pathways in the Protonation of Cationic Ruthenium–Vinylidene Complexes

Csp3-F bond activation by nucleophilic attack of the {Pt2S2} core assisted by non-covalent interactions.

C−H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study

Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance

Direct Asymmetric Hydrogenation of N-Methyl and N-Alkyl Imines with an Ir(III)H Catalyst

Do Metal⋅⋅⋅Water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations

Effect of thetert-butiloxycarbonyl protecting group on the adsorption of protected amino-cyclopentene on the Si(100) surface

Experimental and Theoretical Approaches to the Influence of the Addition of Pyrene to a Series of Pd and Ni NHC-Based Complexes: Catalytic Consequences

Experimental and computational studies on the iridium activation of aliphatic and aromatic C-H bonds of alkyl aryl ethers and related molecules

First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes

Formation of a Vinyliminium Palladium Complex by C−C Coupling in Vinylcarbene Palladium Aryl Complexes

GARLEEK: Adding an extra flavor to ONIOM

Gold(I)-catalyzed intermolecular oxyarylation of alkynes: unexpected regiochemistry in the alkylation of arenes

Gold-catalyzed [4C+2C] cycloadditions of allenedienes, including an enantioselective version with new phosphoramidite-based catalysts: mechanistic aspects of the divergence between [4C+3C] and [4C+2C] pathways.

Gold-catalyzed [4C+3C] intramolecular cycloaddition of allenedienes: synthetic potential and mechanistic implications

Gold-catalyzed cycloadditions involving allenes: mechanistic insights from theoretical studies

Highly efficient redox isomerisation of allylic alcohols catalysed by pyrazole-based ruthenium(IV) complexes in water: mechanisms of bifunctional catalysis in water

Hydroamination of Alkynes with Ammonia: Unforeseen Role of the Gold(I) Catalyst ⬇️

Internal Alkyne Isomerization to Vinylidene versus Stable π-Alkyne: Theoretical and Experimental Study on the Divergence of Analogous Cp*Ru and TpRu Systems

Iridium-Catalyzed Isomerization of N-Sulfonyl Aziridines to Allyl Amines

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

Mechanism of the rhodium-catalyzed asymmetric isomerization of allylamines to enamines

Mechanistic Studies on the Pd-Catalyzed Vinylation of Aryl Halides with Vinylalkoxysilanes in Water: The Effect of the Solvent and NaOH Promoter

Mechanistic implications of the enantioselective addition of alkylzinc reagents to aldehydes catalyzed by nickel complexes with α-amino amide ligands

Mechanistic intricacies of gold-catalyzed intermolecular cycloadditions between allenamides and dienes.

Microsolvation and Encapsulation Effects on Supramolecular Catalysis: C-C Reductive Elimination inside [Ga4L6]12- Metallocage

Nature of Cp*MoO2+ in water and intramolecular proton-transfer mechanism by stopped-flow kinetics and density functional theory calculations

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

Palladium monophosphine Pd(PPh3): is it really accessible in solution?

Proton-transfer and H2-elimination reactions of main-group hydrides EH4- (E = B, Al, Ga) with alcohols

Pt(II) as a proton shuttle during C-H bond activation in the Shilov process

QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface

Rim, Side Arms, and Cavity: Three Sites for the Recognition of Anions by Tetraazolium Resorcinarene Cavitands

Self-assembly of mercaptane-metallacarborane complexes by an unconventional cooperative effect: a C-H...S-H...H-B hydrogen/dihydrogen bond interaction

Single-Site Homogeneous and Heterogeneized Gold(III) Hydrogenation Catalysts: Mechanistic Implications

Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations

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

Synthetic, mechanistic, and theoretical studies on the generation of iridium hydride alkylidene and iridium hydride alkene isomers

The Origin of Anti-Markovnikov Regioselectivity in Alkene Hydroamination Reactions Catalyzed by [Rh(DPEphos)](.).

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

The Wacker process: inner- or outer-sphere nucleophilic addition? New insights from ab initio molecular dynamics

The nature of [PdCl(2)(C(2)H(4))(H(2)O)] as an active species in the Wacker process: new insights from ab initio molecular dynamics simulations

The reaction mechanism of the hydroamination of alkenes catalyzed by gold(I)-phosphine: the role of the counterion and the N-nucleophile substituents in the proton-transfer step.

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

Theoretical and Synthetic Studies on Dihaptoacyl and β-Agostic Acyl Complexes of Molybdenum

Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexes

Theoretical, structural and NMR studies of fluxionality in thiolato-bridged platinum(II)-platinum(IV) dinuclear complexes

Unraveling the Pathway of Gold(I)-Catalyzed Olefin Hydrogenation: An Ionic Mechanism ⬇️

Unusual C−H Allylic Activation in the {PtII(cod)} Fragment Bonded to a {Pt2(μ-S)2} Core

When are tricoordinated PdII species accessible? Stability trends and mechanistic consequences

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