Publications

Authors: Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, Sai V. C. Vummaleti, Sippakorn Wannakao, Luigi Cavallo, Albert Poater, Valerio D' Elia

Advanced Synthesis & Catalysis, 2019, 361, 2, 366-373

DOI: 10.1002/adsc.201801093

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E)-alkenes

Authors: Luis Miguel Azofra, Albert Poater

Dalton Transactions, 2019, 48, 37, 14122-14127

DOI: 10.1039/c9dt03379c

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

Electronic effects in mixed N-heterocyclic carbene/phosphite indenylidene ruthenium metathesis catalysts

Authors: Yannick D. Bidal, César A. Urbina-Blanco, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin

Dalton Transactions, 2019, 48, 30, 11326-11337

DOI: 10.1039/c9dt01811e

Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Quantifying electronic similarities between NHC–gold(i) complexes and their isolobal imidazolium precursors

Authors: Luis Miguel Azofra, Richard M. P. Veenboer, Laura Falivene, Sai V. C. Vummaleti, Albert Poater, Steven P. Nolan, Luigi Cavallo

Physical Chemistry Chemical Physics, 2019, 21, 28, 15615-15622

DOI: 10.1039/c9cp02844g

Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

2018

Chiral Induction in [2+2+2] Cycloaddition Reactions

Authors: Anna Pla‐Quintana, Anna Roglans

Asian Journal of Organic Chemistry, 2018, 7, 9, 1706-1718

DOI: 10.1002/ajoc.201800291

Keywords: Cycloaddition, Organometallics

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

Authors: Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo

Progress in Polymer Science, 2018, 84, 89-114

DOI: 10.1016/j.progpolymsci.2018.06.005

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

Authors: Verònica Postils, Maud Saint-André, Amy Timmins, Xiao-Xi Li, Yong Wang, Josep M. Luis, Miquel Solà, Sam P. De Visser

International Journal of Molecular Sciences, 2018, 19, 7, 1974

DOI: 10.3390/ijms19071974

Keywords: Computational chemistry, Density Functional Theory, Enzyme design, Organometallics, Sustainable catalysis

Mechanistic Study of Suzuki–Miyaura Cross‐Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Authors: Guangchen Li, Peng Lei, Michal Szostak, Eric Casals‐Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan

ChemCatChem, 2018, 10, 14, 3096-3106

DOI: 10.1002/cctc.201800511

Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

Authors: Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis

ACS Catalysis, 2018, 8, 5, 4313-4322

DOI: 10.1021/acscatal.7b03935

Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable catalysis