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Chemistry

D-Index
68
Citations
16163
World Ranking
6542
National Ranking
187

Overview

Agustí Lledós is affiliated with the Autonomous University of Barcelona in Spain. Their research focuses predominantly on materials science and chemistry, with a significant number of publications in the subfields of materials chemistry, organic chemistry, inorganic chemistry, molecular biology, and biomedical engineering.

Their main research topics include:

  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Asymmetric Hydrogenation and Catalysis
  • Catalytic Cross-Coupling Reactions
  • Catalytic C-H Functionalization Methods
  • Cyclopropane Reaction Mechanisms
  • Surface Chemistry and Catalysis

Lledós has published extensively, with a notable presence in venues such as The Cambridge Structural Database, Chemistry - A European Journal, Chemical Science, European Journal of Inorganic Chemistry, and Inorganic Chemistry. These journals reflect the interdisciplinary nature of their work, spanning structural databases and inorganic chemistry topics.

Frequent collaborators in their work include Pablo Ríos, Salvador Conejero, Orestes Rivada-Wheelaghan, Aleix Comas-Vives, and Robert R. Fayzullin.

Selected recent papers authored or co-authored by Lledós include:

  • "Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View," 2023, Chemical Reviews
  • "Design and evolution of chimeric streptavidin for protein-enabled dual gold catalysis," 2021, Nature Catalysis
  • "Beyond Continuum Solvent Models in Computational Homogeneous Catalysis," 2021, Topics in Catalysis
  • "Molecular Modeling for Artificial Metalloenzyme Design and Optimization," 2020, Accounts of Chemical Research
  • "Computational Organometallic Catalysis: Where We Are, Where We Are Going," 2021, European Journal of Inorganic Chemistry

The body of Lledós's work indicates a strong integration of computational methods with experimental catalysis research. This combination supports advanced mechanistic insights and optimization in catalytic systems.

Best Publications

  • Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

    Max García-Melchor;Ataualpa A. C. Braga;Agustí Lledós;Gregori Ujaque

  • Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies†

    Feliu Maseras;Agusti Lledós;Eric Clot;Odile Eisenstein

  • 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

    Isaac Alonso;Beatriz Trillo;Fernando López;Sergi Montserrat

  • 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.

    Gábor Kovács;Gregori Ujaque;Agustí Lledos

  • Elongated dihydrogen complexes: what remains of the H–H Bond?

    D. Michael Heinekey;Agustí Lledós;José M. Lluch

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

    Ataualpa A.C. Braga;Nelson H. Morgon;Gregori Ujaque;Agustí Lledós

  • Analysis of Solvent Effects on the Menshutkin Reaction

    Miquel Sola;Agusti Lledos;Miquel Duran;Juan Bertran

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

    Stefan Dapprich;Gregori Ujaque;Feliu Maseras;Agustí Lledós

  • Gold-Catalyzed [4C+3C] Intramolecular Cycloaddition of Allenedienes: Synthetic Potential and Mechanistic Implications

    Beatriz Trillo;Fernando López;Fernando López;Sergi Montserrat;Gregori Ujaque

  • Gold(I)-Catalyzed Intermolecular Oxyarylation of Alkynes: Unexpected Regiochemistry in the Alkylation of Arenes

    Ana B. Cuenca;Sergi Montserrat;Kabir M. Hossain;Gisela Mancha

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

    Gabriel Aullón;Gregori Ujaque;Agustí Lledós;Santiago Alvarez

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

    Susana Izquierdo;Stéphanie Essafi;Iker del Rosal;Pietro Vidossich

  • Hydrogen Transfer to Ketones Catalyzed by Shvo's Ruthenium Hydride Complex: A Mechanistic Insight

    Aleix Comas-Vives;Gregori Ujaque;Agustí Lledós

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

    Max García-Melchor;María C. Pacheco;Carmen Nájera;Agustí Lledós

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

    Maria Besora;Pietro Vidossich;Agustí Lledós;Gregori Ujaque

  • Ligand macrocycle structural effects on copper-dioxygen reactivity.

    Bernice M. T. Lam;Jason A. Halfen;Victor G. Young;John R. Hagadorn

  • Breaking C–F Bonds via Nucleophilic Attack of Coordinated Ligands: Transformations from C–F to C–X Bonds (X= H, N, O, S)

    Ainara Nova;Rubén Mas-Ballesté;Agustí Lledós

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

    Ainara Nova;Gregori Ujaque;Feliu Maseras;and Agustí Lledós

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

    José Giner Planas;Clara Viñas;Francesc Teixidor;Aleix Comas-Vives

  • An Artificial Heme Enzyme for Cyclopropanation Reactions

    Lara Villarino;Kathryn E. Splan;Eswar Reddem;Lur Alonso-Cotchico

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

    Gregori Ujaque;and Feliu Maseras;Agustí Lledós

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

    Monica Viciano;Macarena Poyatos;Mercedes Sanau;Eduardo Peris

Frequent Co-Authors

Gregori Ujaque
Gregori Ujaque Autonomous University of Barcelona
Feliu Maseras
Feliu Maseras Institut Català d'Investigació Química
Miquel Duran
Miquel Duran University of Girona
Juan Bertrán
Juan Bertrán Royal Military College of Canada
Miguel A. Esteruelas
Miguel A. Esteruelas University of Zaragoza
José M. Lluch
José M. Lluch Autonomous University of Barcelona
Rinaldo Poli
Rinaldo Poli Laboratoire de Chimie de Coordination
Enrique Oñate
Enrique Oñate Spanish National Research Council
Miquel Solà
Miquel Solà University of Girona
Fernando López
Fernando López Spanish National Research Council

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