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Chemistry

D-Index
52
Citations
8441
World Ranking
13644
National Ranking
538

Overview

Gregori Ujaque is affiliated with the Autonomous University of Barcelona in Spain. Their research primarily focuses on chemistry with significant contributions to materials science.

The main fields of study in Ujaque's work include:

  • Chemistry
  • Materials Science

Within these areas, they have specialized subfields such as:

  • Organic Chemistry
  • Materials Chemistry
  • Inorganic Chemistry
  • Electronic, Optical and Magnetic Materials
  • Physical and Theoretical Chemistry

Their research topics cover various aspects of chemical science, notably:

  • Supramolecular Chemistry and Complexes
  • Catalytic C-H Functionalization Methods
  • Magnetism in coordination complexes
  • Metal-Organic Frameworks: Synthesis and Applications
  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Asymmetric Hydrogenation and Catalysis

Gregor Ujaque has collaborated frequently with several researchers, including:

  • Agustí Lledós (14 joint works)
  • Gantulga Norjmaa (9 joint works)
  • Jean-Didier Maréchal (6 joint works)
  • Giuseppe Sciortino (6 joint works)
  • Ronald Nelson (6 joint works)

Their work has been published repeatedly in specific scientific venues, reflecting areas of ongoing research interest:

  • The Cambridge Structural Database (5 publications)
  • Chemistry - A European Journal (3 publications)
  • Angewandte Chemie International Edition (2 publications)
  • The Journal of Organic Chemistry (2 publications)
  • Angewandte Chemie (2 publications)

Notable papers by Gregori Ujaque include:

  • Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View, 2023, Chemical Reviews
  • Beyond Continuum Solvent Models in Computational Homogeneous Catalysis, 2021, Topics in Catalysis
  • Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12- Supramolecular Organometallic Cage, 2021, Journal of Chemical Information and Modeling
  • Reaction Rate Inside the Cavity of [Ga4L6]12− Supramolecular Metallocage is Regulated by the Encapsulated Solvent, 2020, Chemistry - A European Journal
  • Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols, 2020, Angewandte Chemie International Edition

Best Publications

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

    Ataualpa A. C. Braga;Gregori Ujaque;Feliu Maseras

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

    Ataualpa A C Braga;Nelson H Morgon;Gregori Ujaque;Feliu Maseras

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

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

  • 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

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

    Martín Pérez-Rodríguez;Ataualpa A. C. Braga;Max Garcia-Melchor;Mónica H. Pérez-Temprano

  • 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

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

    Aleix Comas-Vives;C. González-Arellano;A. Corma;M. Iglesias

  • 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

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

    Gregori Ujaque;Alan C. Cooper;Feliu Maseras;Odile Eisenstein

  • 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

  • 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

  • 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

Agustí Lledós
Agustí Lledós Autonomous University of Barcelona
Feliu Maseras
Feliu Maseras Institut Català d'Investigació Química
Fernando López
Fernando López Spanish National Research Council
Ataualpa A. C. Braga
Ataualpa A. C. Braga Universidade de São Paulo
José L. Mascareñas
José L. Mascareñas University of Santiago de Compostela
Eduardo Peris
Eduardo Peris Jaume I University
Pablo Espinet
Pablo Espinet University of Valladolid
Odile Eisenstein
Odile Eisenstein University of Montpellier
Ernesto Carmona
Ernesto Carmona University of Seville
Ferenc Joó
Ferenc Joó University of Debrecen

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