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Results: 101

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Coordinative chain transfer polymerization of 1-decene in the presence of a Ti-based diamine bis(phenolate) catalyst: a sustainable approach to produce low viscosity PAOs
Green Chem., 2020, 22, 4617-4626
DOI: 10.1039/D0GC00439A
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Martí Gimferrer, Jeroen Van der Mynsbrugge, AlexisT. Bell, Pedro Salvador, Martin Head-Gordon
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods
Inorg. Chem., 2020, 59, 15410-15420
DOI: 10.1021/acs.inorgchem.0c02405
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis

Tongliang Zhou, Siyue Ma, Fady Nahra, Alan M. C. Obled, Albert Poater, Luigi Cavallo, Catherine S. J. Cazin, Steven P. Nolan, Michal Szostak
[Pd(NHC)(μ-Cl)Cl]2: Versatile and Highly Reactive Complexes for Cross-Coupling Reactions that Avoid Formation of Inactive Pd(I) Off-Cycle Products
iScience, 2020, 23, 101377-
DOI: 10.1016/j.isci.2020.101377
Keywords: Catalysis, Chemical bonding, Cross-coupling reactions, Organometallics, Reaction mechanisms

Jordi Poater, Clara Viñas, Ines Bennour, Sílvia Escayola, Miquel Solà, Francesc Teixidor
Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes
J. Am. Chem. Soc., 2020, 142, 9396-9407
DOI: 10.1021/jacs.0c02228
Keywords: Aromaticity, Chemical bonding, Electron delocalization, Organometallics, Nanocages

Martí Gimferrer, Massimo Christian D’Alterio, Giovanni Talarico, Yasunori Minami, Tamejiro Hiyama, Albert Poater
Allyl Monitorization of the Regioselective Pd-Catalyzed Annulation of Alkylnyl Aryl Ethers Leading to Bismethylenechromanes
J. Org. Chem., 2020, 85, 12262-12269
DOI: 10.1021/acs.joc.0c01503
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Clève Dionel Mboyi, Albert Poater, Jordi Poater, Carine Duhayon, Remi Chauvin
Cyclopropenylidenephosphoranes: Rearrangement to Azetidinylidene-Methylphosphoniums
J. Org. Chem., 2020, 85, 7452–7458
DOI: 10.1021/acs.joc.0c00847
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Reaction mechanisms

Albert Poater
Michael Acceptors Tuned by the Pivotal Aromaticity of Histidine to Block COVID-19 Activity
J. Phys. Chem. Lett., 2020, 11, 6262-6265
DOI: 10.1021/acs.jpclett.0c01828
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Group IV diamine bis(phenolate) catalysts for 1-decene oligomerization
Molecular Catalysis, 2020, 493, 111047-
DOI: 10.1016/j.mcat.2020.111047
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador
Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?
Molecules, 2020, 25, 234-
DOI: 10.3390/molecules25010234
Keywords: Chemical bonding, Computational chemistry, Method development, Real-space analysis

Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Zúñiga-Gutiérrez, Jordi Poater, Miquel Solà
Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon
Phys. Chem. Chem. Phys., 2020, 22, 12245-12259
DOI: 10.1039/D0CP01844A
Keywords: Aromaticity, Chemical bonding, Electron delocalization

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