Gregori Ujaque

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New Directions in the Modeling of Organometallic Reactions

A. Lledós, Gregori Ujaque, Ujaque T. Yoshimura, 2020 .

Beyond Continuum Solvent Models in Computational Homogeneous Catalysis

A. Lledós, Gregori Ujaque, Gantulga Norjmaa, 2021, Topics in Catalysis.

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

M. García‐Melchor, A. Lledós, Gregori Ujaque, 2013, Accounts of chemical research.

CC Bond Formation

M. García‐Melchor, Gregori Ujaque, X. Solans-Monfort, 2013 .

Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions

M. García‐Melchor, A. Lledós, Gregori Ujaque, 2011 .

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

R. Álvarez, M. Pérez-Rodríguez, A. D. de Lera, 2009, Journal of the American Chemical Society.

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.

A. Lledós, Gregori Ujaque, J. Mascareñas, 2009, Journal of the American Chemical Society.

Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes

Gregori Ujaque, F. Maseras, A. A. Braga, 2012 .

Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls

A. Lledós, Gregori Ujaque, F. Maseras, 2006 .

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

A. Riera, A. Lledós, Gregori Ujaque, 2018, Journal of the American Chemical Society.

Mechanistic Exploration of the Pd-Catalyzed Copper-Free Sonogashira Reaction

M. García‐Melchor, A. Lledós, Gregori Ujaque, 2012 .

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

A. Lledós, Gregori Ujaque, M. Besora, 2003, Faraday discussions.

A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

Gregori Ujaque, F. Maseras, A. A. Braga, 2006 .

Theoretical Study on the Origin of Enantioselectivity in the Bis(dihydroquinidine)-3,6-pyridazine·Osmium Tetroxide-Catalyzed Dihydroxylation of Styrene

A. Lledós, Gregori Ujaque, and Feliu Maseras, 1999 .

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. Lledós, Gregori Ujaque, F. Maseras, 2005, Chemistry.

Mechanistic evaluation of metal-catalyzed hydrogen-transfer processes: The Shvo catalyst as an example of computational unravelling

A. Comas‐Vives, A. Lledós, Gregori Ujaque, 2009 .

Chemical and constitutional influences in the self-assembly of functional supramolecular hydrogen-bonded nanoscopic fibres.

C. Rovira, D. Amabilino, R. Lazzaroni, 2006, Chemistry.

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

Gregori Ujaque, P. Espinet, A. Nova, 2008, Chemistry.

Aliphatic C–X (X = halogen) bond activation by transition metal complexes containing the {Pt2S2} core: A theoretical study of the reaction mechanism

A. Lledós, Gregori Ujaque, A. Nova, 2006 .

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

A. Lledós, Gregori Ujaque, J. Mascareñas, 2011, Dalton transactions.

The Role of Water in the Stereoselective Hydrogenation of 1,2-Diphenylacetylene Catalyzed by the Water-Soluble [{RuCl2(mtppms)2}2]

F. Joó, A. Lledós, Gregori Ujaque, 2007 .

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

Jean‐Didier Maréchal, Gregori Ujaque, Gantulga Norjmaa, 2019, Journal of the American Chemical Society.

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

A. Lledós, Gregori Ujaque, Almudena Couce-Rios, 2016, Chemistry.

Hydroamination of C–C Multiple Bonds with Hydrazine Catalyzed by N-Heterocyclic Carbene–Gold(I) Complexes: Substrate and Ligand Effects

A. Lledós, Gregori Ujaque, G. Kovács, 2015 .

Mechanistic studies on the Pd-catalyzed vinylation of aryl halides with vinylalkoxysilanes in water: the effect of the solvent and NaOH promoter.

M. A. Ortuño, Ernesto de Jesús, A. Lledós, 2013, Journal of the American Chemical Society.

A computational study on the acceleration of the Prins reaction by indium trichloride

A. Lledós, Gregori Ujaque, F. Maseras, 2004 .

Basis set influence on the ab initio description of the dihydrogen complex [Os(PH3)2Cl(CO)H(H2)]1

A. Lledós, Gregori Ujaque, F. Maseras, 1996 .

Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways

A. Lledós, Gregori Ujaque, J. Mascareñas, 2020, Chemical science.

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

A. Lledós, Gregori Ujaque, J. Mascareñas, 2013, Chemistry.

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

A. Lledós, Gregori Ujaque, J. Mascareñas, 2012, Topics in current chemistry.

Ketone Hydrogenation with Iridium Complexes with “non N–H” Ligands: The Key Role of the Strong Base

A. Lledós, Gregori Ujaque, J. Hayes, 2015 .

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

A. Lledós, Gregori Ujaque, P. Lara, 2009, Chemistry.

Cationic intermediates in the Pd-catalyzed negishi coupling. kinetic and density functional theory study of alternative transmetalation pathways in the Me-Me coupling of ZnMe2 and trans-[PdMeCl(PMePh2)2].

M. García‐Melchor, A. Lledós, Gregori Ujaque, 2011, Journal of the American Chemical Society.

Palladium round trip in the Negishi coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: an experimental and DFT study of the transmetalation step.

M. García‐Melchor, A. Lledós, Gregori Ujaque, 2010, Chemistry.

A critical analysis of the cyclic and open alternatives of the transmetalation step in the stille cross-coupling reaction.

A. Lledós, Gregori Ujaque, F. Maseras, 2006, Journal of the American Chemical Society.

Reaction Mechanism of the Gold(I)-Catalyzed Addition of Phenols to Olefins: A Concerted Process Accelerated by Phenol and Water

A. Lledós, Gregori Ujaque, G. Kovács, 2010 .

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.

A. Lledós, Gregori Ujaque, G. Kovács, 2008, Journal of the American Chemical Society.

Gold versus Silver‐Catalyzed Intermolecular Hydroaminations of Alkenes and Dienes

A. Lledós, Gregori Ujaque, G. Kovács, 2011 .

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

A. Lledós, Gregori Ujaque, J. Mascareñas, 2009, Chemistry.

Hydroamination of alkynes with ammonia: unforeseen role of the gold(I) catalyst.

A. Lledós, Gregori Ujaque, G. Kovács, 2011, Angewandte Chemie.

Mechanism of the base-assisted displacement of chloride by alcohol in sulfinyl derivatives.

Gregori Ujaque, F. Maseras, David Balcells, 2006, The Journal of organic chemistry.

Do metal⋅⋅⋅water hydrogen bonds hold in solution? Insight from ab initio molecular dynamics simulations.

M. A. Ortuño, Pietro Vidossich, A. Lledós, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

The first stable copper(II) complex containing four sulfide ligands: synthesis and structural characterization of [Pt2(dppe)2(µ-S)2] and [Cu{Pt2(dppe)2(µ3-S)2}2]2+

A. Lledós, Gregori Ujaque, M. Capdevila, 1998 .

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

A. Lledós, Gregori Ujaque, T. Parella, 1997 .

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.

A. Stirling, A. Lledós, Gregori Ujaque, 2012, Chemistry.

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

A. Comas‐Vives, A. Stirling, A. Lledós, 2010, Chemistry.

Origin of the Anti-Markovnikov Hydroamination of Alkenes Catalyzed by L–Au(I) Complexes: Coordination Mode Determines Regioselectivity

A. Lledós, Gregori Ujaque, Israel Fernández, 2019, ACS Catalysis.

Theoretical Characterization of an Intermediate for the [3 + 2] Cycloaddition Mechanism in the Bis(dihydroxy- quinidine)−3,6-Pyridazine·Osmium Tetroxide-Catalyzed Dihydroxylation of Styrene

A. Lledós, Gregori Ujaque, F. Maseras, 1997 .

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

A. Lledós, Gregori Ujaque, A. Nova, 2009, Dalton transactions.

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

Pietro Vidossich, A. Vallribera, A. Lledós, 2016, Journal of the American Chemical Society.

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

A. Comas‐Vives, F. Teixidor, C. Viňas, 2005, Journal of the American Chemical Society.

What Makes a Good (Computed) Energy Profile?

Odile Eisenstein, Gregori Ujaque, Agustí Lledós, 2020 .

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

A. Stirling, A. Lledós, Gregori Ujaque, 2014, Chemical Society reviews.

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

Pietro Vidossich, A. Lledós, Gregori Ujaque, 2016, Accounts of chemical research.

Realistic Simulation of Organometallic Reactivity in Solution by Means of First-Principles Molecular Dynamics

Pietro Vidossich, A. Lledós, Gregori Ujaque, 2015 .

Unraveling the pathway of gold(I)-catalyzed olefin hydrogenation: an ionic mechanism.

A. Comas‐Vives, Gregori Ujaque, 2013, Journal of the American Chemical Society.

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

A. Riera, A. Lledós, Gregori Ujaque, 2020, Angewandte Chemie.

Theoretical Analysis of the Hydrogen-Transfer Reaction to C═N, C═C, and C≡C Bonds Catalyzed by Shvo’s Ruthenium Complex

A. Comas‐Vives, A. Lledós, Gregori Ujaque, 2008 .

Comparative Mechanistic Study on the [Au(NHC)]+-Catalyzed Hydration of Alkynes, Alkenes, and Allenes

A. Lledós, Gregori Ujaque, G. Sciortino, 2020 .

Mechanistic Insights on the Hydration of Terminal and Internal Allenes Catalyzed by [(NHC)Au]+

A. Lledós, Gregori Ujaque, G. Sciortino, 2018, Organometallics.

Experimental and Theoretical Studies of the Hydrogenation of α,β-Unsaturated Acids by an 18e Hydride Carbonylniobocene Complex

S. García-Yuste, A. Otero, A. Lledós, 2012 .

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

L. Bellarosa, A. Lledós, Gregori Ujaque, 2012, Chemistry.

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

M. Yus, A. Lledós, Gregori Ujaque, 2012, Chemistry.

Inner- and Outer-Sphere Hydrogenation Mechanisms: A Computational Perspective

A. Comas‐Vives, A. Lledós, Gregori Ujaque, 2010 .

Unusual C - H allylic activation in the {PtII(cod)} fragment bonded to a {Pt2(μ-S)2} core

A. Lledós, Gregori Ujaque, R. Mas‐Ballesté, 2004 .

Rearrangement of Tridentate [OSO]-Type Ligands and Migratory Insertion Reaction Mechanisms in Cyclopentadienyl Tantalum Complexes

A. Otero, L. Bellarosa, A. Lledós, 2012 .

Mechanistic analogies and differences between gold- and palladium-supported Schiff base complexes as hydrogenation catalysts: A combined kinetic and DFT study

A. Corma, M. Boronat, A. Comas‐Vives, 2008 .

Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis

Gregori Ujaque, F. Maseras, 2004 .

Chemoselective Ru-Catalyzed Oxidative Lactamization vs Hydroamination of Alkynylamines: Insights from Experimental and Density Functional Theory Studies

Jesús A. Varela, Gregori Ujaque, G. Sciortino, 2022, The Journal of organic chemistry.

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

A. Lledós, Gregori Ujaque, G. Asensio, 2009, Organic letters.

Mechanistic Comparison of Acid- and Gold(I)-Catalyzed Nucleophilic Addition Reactions to Olefins

A. Lledós, Gregori Ujaque, G. Kovács, 2010 .

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

Pietro Vidossich, A. Lledós, Gregori Ujaque, 2014, Chemical communications.

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

A. Lledós, Gregori Ujaque, F. Maseras, 2009 .

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

A. Lledós, Gregori Ujaque, P. Espinet, 2008, Chemistry.

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

M. A. Ortuño, A. Lledós, Gregori Ujaque, 2014 .

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

M. A. Ortuño, Pietro Vidossich, A. Lledós, 2013, Dalton transactions.

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

E. Álvarez, A. Lledós, Gregori Ujaque, 2009, Chemistry.

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

Agustí Lledós, Gregori Ujaque, Feliu Maseras, 2018, The journal of physical chemistry. A.

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

A. Riera, A. Lledós, Gregori Ujaque, 2018, Organic letters.

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

D. Choquesillo-Lazarte, L. Gan, F. Teixidor, 2019, Molecules.

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

Agustí Lledós, Gregori Ujaque, M. Yus, 2012, Chemistry.

How does the Achiral Base Decide the Stereochemical Outcome in the Dynamic Kinetic Resolution of Sulfinyl Chlorides? A Computational Study

Gregori Ujaque, F. Maseras, David Balcells, 2007 .

Mechanism of Formation of Silver N-Heterocyclic Carbenes Using Silver Oxide: A Theoretical Study

A. Lledós, Gregori Ujaque, J. Hayes, 2007 .

The Active Role of the Water Solvent in the Regioselective CO Hydrogenation of Unsaturated Aldehydes by [RuH2(mtppms)x] in Basic Media

F. Joó, A. Rossin, Gregori Ujaque, 2006 .

Single-site homogeneous and heterogeneized gold(III) hydrogenation catalysts: mechanistic implications.

A. Corma, A. Comas‐Vives, Gregori Ujaque, 2006, Journal of the American Chemical Society.

Theoretical investigation of the selective C=C hydrogenation of unsaturated aldehydes catalyzed by [{RuCl 2 (mtppms) 2 } 2 ] in acidic media

F. Joó, A. Lledós, Gregori Ujaque, 2006 .

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

S. Luis, M. Burguete, A. Lledós, 2016, Organic & biomolecular chemistry.

Electrostatic interactions between substituents as regioselectivity control elements in Diels-Alder cycloadditions. A DFT study of cycloadditions of 1-methoxy-4-trimethylsiloxy dienes with acrylonitrile.

K. Houk, J. Norton, Gregori Ujaque, 2002, The Journal of organic chemistry.

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

Gregori Ujaque, A. Cooper, F. Maseras, 1998 .

Mild Iridium‐Catalysed Isomerization of Epoxides. Computational Insights and Application to the Synthesis of β‐Alkyl Amines

A. Riera, A. Lledós, Gregori Ujaque, 2019, Advanced Synthesis & Catalysis.

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

M. A. Ortuño, A. Lledós, Gregori Ujaque, 2011 .

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

Gregori Ujaque, F. Maseras, A. A. Braga, 2005, Journal of the American Chemical Society.

Ortho-CH Activation of Aromatic Ketones, Partially Fluorinated Aromatic Ketones, and Aromatic Imines by a Trihydride-Stannyl-Osmium(IV) Complex

A. Lledós, Gregori Ujaque, Miguel A. Esteruelas, 2003 .

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

A. Lledós, Gregori Ujaque, M. C. Puerta, 2014 .

Counteranion and solvent assistance in ruthenium-mediated alkyne to vinylidene isomerizations.

M. A. Ortuño, A. Lledós, Gregori Ujaque, 2013, Inorganic chemistry.

Edge‐Sharing Binuclear d8 Complexes with XR Bridges: Theoretical and Structural Database Study of their Molecular Conformation

S. Alvarez, A. Lledós, Gregori Ujaque, 1999 .

To Bend or Not To Bend: Dilemma of the Edge-Sharing Binuclear Square Planar Complexes of d8 Transition Metal Ions

Pere Alemany, Santiago Alvarez, Agustí Lledós, 1998 .

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

A. Comas‐Vives, A. Lledós, Gregori Ujaque, 2007, Inorganic chemistry.

Palladium(II) complexes with Pd2S2 rings. Synthesis and theoretical characterization of [Pd2(dppe)2(μ-S)2] and X-ray characterization of [Pd3(dppe)3(μ3-S)2]Cl2

M. Hamidi, A. Lledós, Gregori Ujaque, 1998 .

Catalysis by Metal–Organic Cages: A Computational Perspective

Jean‐Didier Maréchal, Gregori Ujaque, G. Sciortino, 2021, Supramolecular Catalysis.

Origin of the Rate Acceleration in the C−C Reductive Elimination from Pt(IV)‐complex in a [Ga4L6]12− Supramolecular Metallocage

Jean‐Didier Maréchal, Gregori Ujaque, Gantulga Norjmaa, 2021, Chemistry.

Reaction Rate Inside the Cavity of [Ga4L6]12- Supramolecular Metallocage is Regulated by the Encapsulated Solvent.

Jean‐Didier Maréchal, Gregori Ujaque, Gantulga Norjmaa, 2020, Chemistry.

A resorcinarene-based tetrabenzoimidazolylidene complex of rhodium.

Pietro Vidossich, Gregori Ujaque, E. Peris, 2020, Dalton transactions.

Tripodal halogen bonding iodo-azolium receptors for anion recognition

P. Beer, Pietro Vidossich, Gregori Ujaque, 2017 .

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

Pietro Vidossich, Gregori Ujaque, E. Peris, 2016, Chemistry.

New chiral tetraaza ligands for the efficient enantioselective addition of dialkylzinc to aromatic aldehydes

S. Luis, M. Burguete, A. Lledós, 2008 .

A comparative study of DFT and traditional ab initio methodologies on the OsO4 molecule

Gregori Ujaque, F. Maseras, Agust Lleds, 2000 .

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

Pietro Vidossich, Gregori Ujaque, E. Peris, 2015, Chemistry.

Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12– Supramolecular Organometallic Cage

Jean‐Didier Maréchal, Pietro Vidossich, Gregori Ujaque, 2021, J. Chem. Inf. Model..

C-H oxidative addition of bisimidazolium salts to iridium and rhodium complexes, and N-heterocyclic carbene generation. A combined experimental and theoretical study

A. Rossin, A. Lledós, Gregori Ujaque, 2006 .

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

A. Lledós, Gregori Ujaque, A. Nova, 2008, Chemical communications.

Proton-transfer reactions to half-sandwich ruthenium trihydride complexes bearing hemilabile P,N ligands: experimental and density functional theory studies.

A. Lledós, Gregori Ujaque, M. C. Puerta, 2010, Inorganic chemistry.

Theory Does Not Support an Osmaoxetane Intermediate in the Osmium-Catalyzed Dihydroxylation of Olefins

K. Morokuma, S. Dapprich, D. Musaev, 1996 .

A measureable equilibrium between iridium hydride alkylidene and iridium hydride alkene isomers.

A. Lledós, Gregori Ujaque, E. Carmona, 2004, Angewandte Chemie.

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

Gregori Ujaque, F. Maseras, O. Eisenstein, 1997 .

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)

R. Crabtree, Gregori Ujaque, A. Rheingold, 1998 .

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

Pietro Vidossich, A. Lledós, Gregori Ujaque, 2012, Chemical communications.

Experimental and theoretical approaches to the influence of the addition of pyrene to a series of Pd and Ni NHC-based complexes: catalytic consequences.

Gregori Ujaque, Hugo Valdés, M. Poyatos, 2015, Chemistry.

A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes

A. Lledós, Gregori Ujaque, Febu Maseras, 1996 .

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

A. Lledós, Gregori Ujaque, G. Asensio, 2009, The Journal of organic chemistry.

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

A. Lledós, Gregori Ujaque, G. Sciortino, 2020, Angewandte Chemie.

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

Pietro Vidossich, A. Lledós, Gregori Ujaque, 2016 .

Mechanism of Palladium‐Catalyzed Cross‐Coupling Reactions

Gregori Ujaque, F. Maseras, A. A. Braga, 2008 .

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

A. Lledós, Gregori Ujaque, M. Besora, 2011 .

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

M. Ramos, J. Gomes, Gregori Ujaque, 2007 .

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

Hugo R. R. Santos, Maria João Ramos, José A. N. F. Gomes, 2006, J. Comput. Chem..

Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View

A. Lledós, Gregori Ujaque, J. Escorihuela, 2023, Chemical reviews.