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Publications
Results: 145
Juan Pablo Martínez, María Vizuete, Luis M. Arellano, Albert Poater, F. Matthias Bickelhaupt, Fernando Langa, Miquel Solà
Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes
Nanoscale, 2018, 10, 15078-15089
DOI: 10.1039/C8NR03480JKeywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics
Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Well-Defined Phosphine-Free Iron-CatalyzedN -Ethylation andN -Methylation of Amines with Ethanol and Methanol
Org. Lett., 2018, 20, 5985-5990
DOI: 10.1021/acs.orglett.8b02080Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms
Robert Zaleśny, Miroslav Medveď, Robert W. Góra, Heribert Reis, Josep M. Luis
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems
Phys. Chem. Chem. Phys., 2018, 20, 19841-19849
DOI: 10.1039/c8cp02967aKeywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties
Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764gKeywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis
Lluís Blancafort, Alexander A. Voityuk
Thermally induced hopping model for long-range triplet excitation energy transfer in DNA
Phys. Chem. Chem. Phys., 2018, 20, 4997-5000
DOI: 10.1039/c7cp07811kKeywords: Computational chemistry, Electron and energy transfer, Photochemistry
Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo
Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties
Phys. Chem. Chem. Phys., 2018, 20, 7676-7685
DOI: 10.1039/C7CP07656HKeywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity
Naeimeh Bahri-Laleh, Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo
Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
Progress in Polymer Science, 2018, 84, 89-114
DOI: 10.1016/j.progpolymsci.2018.06.005Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms
Michael Trose, Fady Nahra, Albert Poater, David B. Cordes, Alexandra M. Z. Slawin, Luigi Cavallo, Catherine S. J. Cazin
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
ACS Catal, 2017, 7, 8176–8183
DOI: 10.1021/acscatal.7b02737Keywords: Catalysis, Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms
Jesús Antonio Luque-Urrutia, Martí Gimferrer, Èric Casals-Cruañas, Albert Poater
In Silico Switch from Second- to First-Row Transition Metals in Olefin Metathesis: From Ru to Fe and from Rh to Co
Catalysts, 2017, 7, 389
DOI: 10.3390/catal7120389Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis
Charlotte Seck, Mbaye Diagne Mbaye, Sébastien Coufourier, Alexis Lator, Jean-François Lohier, Albert Poater, Thomas R. Ward, Sylvain Gaillard, Jean-Luc Renaud
Alkylation of Ketones Catalyzed by Bifunctional Iron Complexes: From Mechanistic Understanding to Application
Chem. Cat. Chem., 2017, 9, 4410-4416
DOI: 10.1002/cctc.201701241Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Sustainable Catalysis