Publications

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Results: 101

Albert Poater, Massimo Christian D’Alterio, Giovanni Talarico, Remi Chauvin
Arene vs. Alkene Substrates in Ru-Catalyzed Olefin Metathesis: a DFT Investigation
Eur. J. Org. Chem., 2020, 2020, 4743-4749
DOI: 10.1002/ejoc.202000725
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

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

Pau Besalú-Sala, Carla Magallón, Miquel Costas, Anna Company, Josep M. Luis
Mechanistic Insights into theortho -Defluorination-Hydroxylation of 2-Halophenolates Promoted by a Bis(μ-oxo)dicopper(III) Complex
Inorg. Chem., 2020, 59, 17018–17027
DOI: 10.1021/acs.inorgchem.0c02246
Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Sustainable Catalysis

Sílvia Escayola, Miquel Solà, Albert Poater
Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts
Inorg. Chem., 2020, 59, 9374-9383
DOI: 10.1021/acs.inorgchem.0c01252
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Filip Vlahovic, Maja Gruden, Stepan Stepanovic, Marcel Swart
Density functional approximations for consistent spin and oxidation states of oxoiron complexes
Int J Quantum Chem, 2020, 120, e26121
DOI: 10.1002/qua.26121
Keywords: Density Functional Theory, High-valent metal complexes, Spin states

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

Valeria Dantignana, Anna Company, Miquel Costas
Oxoiron(V) Complexes of Relevance in Oxidation Catalysis of Organic Substrates
Isr. J. Chem., 2020, 60, 1004-1018
DOI: 10.1002/ijch.201900161
Keywords: Catalysis, High-valent metal complexes, Oxidation, Spectroscopy, Sustainable Catalysis

Jun Wang, Bo Durbeej
How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries?
J Comput Chem, 2020, 41, 1718-1729
DOI: 10.1002/jcc.26213
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Excited state, Photochemistry

Jing Chang, Ramon Carbó-Dorca
Fuzzy Hypercubes and their time-like evolution
J Math Chem, 2020, 58, 1337–1344
DOI: 10.1007/s10910-020-01137-y
Keywords: Molecular similarity