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Results: 38

Sergio Posada-Pérez, Miquel Solà, Albert Poater
Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review
Catalysts, 2023, 13, 305-
DOI: 10.3390/catal13020305
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Anna Vidal-López, Sergio Posada-Pérez, Miquel Solà, Albert Poater
Au Single Metal Atom for Carbon Dioxide Reduction Reaction
Chemistry, 2023, 5, 1395-1406
DOI: 10.3390/chemistry5020095
OpenAccess: Link
Keywords: Computational chemistry, Homogeneous catalysis, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Julia Heitkämper, Sergio Posada, Sílvia Escayola, Miquel Solà, Johannes Kästner, Albert Poater
A non expected alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand
Chemistry A European J, 2023, 29, e202300193
DOI: 10.1002/chem.202300193
OpenAccess: Link
Keywords: Aromaticity, Catalysis, Computational chemistry, Organometallics, Reaction mechanisms

Daniel E. Trujillo-González, Gerardo González-García, Trevor A. Hamlin, F. Matthias Bickelhaupt, Holger Braunschweig, J. OscarC. Jiménez-Halla, Miquel Solà
The Search for Enhanced σ‐Donor Ligands to Stabilize Boron‐Boron Multiple Bonds
Eur J Inorg Chem, 2023, 26, e202200767
DOI: 10.1002/ejic.202200767
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

Fangxiang Sun, Shuaimin Tan, Hou-Ji Cao, Chang-sheng Lu, Deshuang Tu, Jordi Poater, Miquel Solà, Hong Yan
Facile Construction of New Hybrid Conjugation via Boron Cage Extension
J. Am. Chem. Soc, 2023, 145, 3577-3587
DOI: 10.1021/jacs.2c12526
OpenAccess: –
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Electron delocalization

Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater
Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism
J. Org. Chem., 2023, 88, 4619–4626
DOI: 10.1021/acs.joc.3c00080
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Erik Díaz-Cervantes, Juvencio Robles, Miquel Solà, Marcel Swart
The peptide bond rupture mechanism in the serine proteases: an in silico sequential scale models study
Phys. Chem. Chem. Phys., 2023, 25, 8043-8049
DOI: 10.1039/D2CP04872H
OpenAccess: –
Keywords: Computational chemistry, Confined space, Reaction mechanisms

Sergio Posada-Pérez, Anna Vidal-López, Miquel Solà, Albert Poater
2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction
Phys. Chem. Chem. Phys., 2023, 25, 8574-8582
DOI: 10.1039/D3CP00392B
OpenAccess: Link
Keywords: Computational chemistry, Reaction mechanisms, Sustainable Catalysis

Mohammadreza Mehdizadeh, Fereshteh Karkhaneh, Mehdi Nekoomanesh, Samahe Sadjadi, Mehrsa Emami, HamidReza Teimoury, Mehrdad Salimi, Miquel Solà, Albert Poater, Naeimeh Bahri-Laleh, Sergio Posada-Pérez
Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations
Polymers, 2023, 15, 4476-
DOI: 10.3390/polym15234476
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Sustainable Catalysis

Zahra Asadi, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Sergio Posada-Pérez, Miquel Solà, Naeimeh Bahri-Laleh, Albert Poater
Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study
Applied Organom Chemis, 2022, 36, e6850
DOI: 10.1002/aoc.6850
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Supramolecular chemistry