Publications

A total of 132 papers, 9 book chapters, 1 book edited.

2024

• Mercè Alemany-Chavarria, Gantulga Norjmaa, Giuseppe Sciortino, Gregori Ujaque “Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs)”
  Advances in Catalysis (2024); free acces till Nov 3rd, 2024
  https://authors.elsevier.com/a/1jmHG1HtWhG6fr

• Iker Zapirain-Gysling, Gantulga Norjmaa, Gregori Ujaque “Origin of catalysis by [Ga₄L₆]^12- metallocage on the Prins reaction”
  ChemRxiv (DOI: 10.26434/chemrxiv-2024-4z3s9)

2023

• Jorge Escorihuela, Agustí Lledós, Gregori Ujaque “Anti-Markovnikov Intermolecular Hydroamination of Alkenes and Alkynes: A Mechanistic View”
  Chemical Reviews , 123, 9139-9203 (2023)

• Andrés M. Álvarez-Constantino, Andrea Álvarez-Pérez, Giuseppe Sciortino, Jesús A. Varela, Gregori Ujaque and Carlos Saá “Medium-Sized Ru-Catalyzed Oxidative Lactamization vs Hydroamination of Alkynylamines. An Intriguing DFT Mechanistic Analysis”
  Journal of Organic Chemistry, 88, 1185-1193 (2023)

2022

• Gantulga Norjmaa, Fahmi Himo, Jean‐Didier Maréchal and Gregori Ujaque “Catalysis by [Ga₄L₆]^12- Metallocage on the Nazarov Cyclization: The Basicity of Complexed Alcohol is Key”
  Chemistry A European Journal, 27, e202201792 (2022)

• Gantulga Norjmaa, Gregori Ujaque and Agustí Lledós “Beyond Continuum Solvent Models in Computational Homogeneous Catalysis”
  Topics in Catalysis, 65, 118–140 (2022)

2021

• Gantulga Norjmaa, Jean‐Didier Maréchal and Gregori Ujaque “Origin of the Rate Acceleration in the C-C Reductive Elimination from Pt(IV)-complex in [M4L6]12‐ Supramolecular Metallocage”
  Chemistry A European Journal, 27, 15973-15980 (2021)

• Gantulga Norjmaa, Pietro Vidossich, Jean‐Didier Maréchal and Gregori Ujaque “Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M4L6]12– Supramolecular Organometallic Cage”
  Journal of Chemical Information and Modelling, 61, 4370-4381 (2021).

• Pablo Gómez-Orellana, Agustí Lledós, Gregori Ujaque “Computational Analysis on the Pd-Catalyzed C-N Coupling of Ammonia with Aryl Bromides Using a Chelate Phosphine Ligand”
  Journal of Organic Chemistry, 86, 4007–4017 (2021).

2020

• Giuseppe Sciortino, Sara Muñoz-López, Agustí Lledós, Gregori Ujaque “Comparative Mechanistic Study on [Au(NHC)]⁺ Catalyzed Hydration of Alkynes, Alkenes and Allenes”
  Organometallics, 39, 3469−3479(2020).

• Agustí Lledós, Gregori Ujaque, Odile Eisenstein “What Makes a Good (Computed) Energy Profile?”
  Topics in Organometallic Chemistry, 67, 1-38(2020).

• Ronald Nelson, Martín Calvelo, Rebeca García-Fandiño, Agustí Lledós, Gregori Ujaque, José L. Mascareñas, Fernando López “Skeletal Diversity in Pt- and Au-Catalyzed Annulations of Allenedienes: Dissecting the Mechanistic Labyrinth”
  Chemical Science, 11, 4209-4220 (2020).

• Gantulga Norjmaa, Jean Didier Maréchal, Gregori Ujaque “Reaction Rate Inside the Cavity of [Ga₄L₆]^12- Supramolecular Metallocage is Regulated by the Encapsulated Solvent”
  Chemistry A European Journal, 26, 69-88-6992 (2020).

• Albert Cabré, Sergi Rafael, Giuseppe Sciortino, Gregori Ujaque, Xavier Verdaguer, Agustí Lledós and Antoni Riera “Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols”
  Angewandte Chemie, Int. Ed. 49, 3181-3186 (2020).

• Sheila Ruiz-Botella, Pietro Vidossich, Gregori Ujaque and Eduardo Peris “A resorcinarene-based tetrabenzoimidazolylidene complex of rhodium”
  Dalton Transactions, 49, 3181-3186(2020).