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Results: 469

Gibu George, Olga A. Stasyuk, Miquel Solà, Anton J. Stasyuk
A step towards rational design of carbon nanobelts with tunable electronic properties
Nanoscale, 2023, [], ASAP-
DOI: 10.1039/D3NR04045C
Keywords: Aromaticity, Electron and energy transfer, Excited states, Photovoltaic materials, Supramolecular chemistry

Jordi Poater, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt, Miquel Solà
On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
Nat Commun, 2023, 14, 3872
DOI: 10.1038/s41467-023-39498-y
Keywords: Chemical bonding, Non-covalent interactions, Organometallics

Yu-Chao Yuan, Qiu-Li Lu, Xiao-Tong Zhu, Sergio Posada-Pérez, Miquel Solà, Albert Poater, Thierry Roisnel, Rafael Gramage-Doria
Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups
Org. Chem. Front., 2023, 10, 42-53
DOI: 10.1039/D2QO01434C
Keywords: Catalysis, Organometallics, Predictive Chemistry, Sustainable Catalysis

Nicolas Joly, Martí Gimferrer, Sílvia Escayola, Maria Cendra, Sébastien Coufourier, Jean-François Lohier, QuentinGaignard Gaillard, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Albert Poater
Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments
Organometallics, 2023, 42, 1784-1792
DOI: 10.1021/acs.organomet.3c00025
Keywords: Aromaticity, Chemical bonding, Homogeneous catalysis, Joint Exp-Comp, 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
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
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
Keywords: Chemical bonding, Computational chemistry, Organometallics, Sustainable Catalysis

Miquel Solà
Projecte Articles Mirall. Les regles de l’aromaticitat
Revista de la Societat Catalana de Química, 2023, 22, 92-100
DOI: 10.2436/20.2003.01.149
Keywords: Aromaticity, Chemical bonding, Excited states

Miquel Solà
Aromaticity: Types, Rules, and Quantification
Science Direct, 2023, 2, 189-209
DOI: 10.1016/B978-0-12-821978-2.00061-1
Keywords: Aromaticity, Chemical bonding

Jordi Vila, Roger Vinardell, Miquel Solà, Anna Pla-Quintana, Anna Roglans
A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation ofcis‐ 3,4‐Arylvinyl Pyrrolidines and Cyclopentanes
Adv Synth Catal, 2022, 364, 206-217
DOI: 10.1002/adsc.202100934
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Reaction mechanisms, Sustainable Catalysis