Publications

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Results: 1626

Shiyi Yang, Xiang Yu, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak
Buchwald–Hartwig Amination and C–S/S–H Metathesis of Aryl Sulfides by Selective C–S Cleavage Mediated by Air- and Moisture-Stable [Pd(NHC)(μ-Cl)Cl]₂ Precatalysts: Unified Mechanism for Activation of Inert C–S
Org. Lett., 2022, 24, 9210-9215
DOI: 10.1021/acs.orglett.2c03717
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms

Martí Gimferrer, Nicolas Joly, Sílvia Escayola, Eduard Viñas, Sylvain Gaillard, Miquel Solà, Jean-Luc Renaud, Pedro Salvador, Albert Poater
Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning
Organometallics, 2022, 41, 1204-1215
DOI: 10.1021/acs.organomet.2c00099
OpenAccess: –
Keywords: Aromaticity, Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms

Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
Phys. Chem. Chem. Phys., 2022, 24, 2344-2348
DOI: 10.1039/D1CP04135E
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development

Yago García-Rodeja, Ferran Feixas, Eduard Matito, Miquel Solà
Three-centre electron sharing indices (3c-ESI) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes
Phys. Chem. Chem. Phys., 2022, 24, 29333-29337
DOI: 10.1039/D2CP05221K
OpenAccess: –
Keywords: Chemical bonding, Electron delocalization, Organometallics

Marco Bortoli, Jonatan Campeggio, Laura Orian, Mirco Zerbetto, Antonino Polimeno
Parameter free evaluation of S_N 2 reaction rates for halide substitution in halomethane
Phys. Chem. Chem. Phys., 2022, 24, 7474-7480
DOI: 10.1039/d1cp05220a
OpenAccess: –
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Alberto Aragón-Muriel, Bethsy A. Aguilar-Castillo, Ernesto Rufino-Felipe, Hugo Valdés, Lucero González-Sebastián, Rebeca Nayely Osorio-Yáñez, Yamil Liscano, Valente Gómez-Benítez, Dorian Polo-Cerón, David Morales-Morales
Antibacterial activity and molecular studies of non-symmetric POCOP-Pd(II) pincer complexes derived from 2,4-dihydroxybenzaldehyde (2,4-DHBA)
Polyhedron, 2022, 227, 116115-
DOI: 10.1016/j.poly.2022.116115
OpenAccess: Link
Keywords: Organometallics

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
A systematic study on the effect of co-catalysts composition on the performance of Ziegler-Natta catalyst in ethylene/1-butene co-polymerizations
Polymer, 2022, 261, 125423-
DOI: 10.1016/j.polymer.2022.125423
OpenAccess: –
Keywords: Catalysis, Chemical bonding, Computational chemistry, Density Functional Theory, Organometallics

Aina Ribas-Massonis, Magalí Cicujano, Josep Duran, Emili Besalú, Albert Poater
Free-Radical Photopolymerization for Curing Products for Refinish Coatings Market
Polymers, 2022, 14, 2856-
DOI: 10.3390/polym14142856
OpenAccess: Link
Keywords: Catalysis, Photocatalysis, Photochemistry, Reaction mechanisms, Supramolecular chemistry

Guillem Casadevall, Cristina Duran, Miquel Estévez-Gay, Sílvia Osuna
Estimating conformational heterogeneity of tryptophan synthase with a template‐basedAlphafold2 approach
Protein Science, 2022, 31, e4426
DOI: 10.1002/pro.4426
OpenAccess: –
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Jinyan Rui, Qun Zhao, AnthonyJ. Huls, Jordi Soler, JaredC. Paris, Zhenhong Chen, Viktor Reshetnikov, Yunfang Yang, Yisong Guo, Marc Garcia-Borràs, Xiongyi Huang
Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp³ )−H azidation
Science, 2022, 376, 869-874
DOI: 10.1126/science.abj2830
OpenAccess: –
Keywords: Computational chemistry, Enzyme design, Metalloproteins, Predictive Chemistry, Reaction mechanisms