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Results: 256

Raju Dey, Janet Mohandas, Manoja Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset
Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex
Catalysts, 2018, 8, 507-
DOI: 10.3390/catal8110507
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Dymytrii Listunov, Carine Duhayon, Albert Poater, Serge Mazères, Alix Saquet, Valérie Maraval, Remi Chauvin
Steric/π-Electronic Insulation of thecarbo -Benzene Ring: Dramatic Effects oftert -Butyl versus Phenyl Crowns on Geometric, Chromophoric, Redox, and Magnetic Properties
Chem. Eur. J., 2018, 24, 10699-10710
DOI: 10.1002/chem.201800835
OpenAccess: –
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory, Fullerenes

Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Iron-Catalyzed Chemoselective Reduction of α,β-Unsaturated Ketones
Chem. Eur. J., 2018, 24, 5770-5774
DOI: 10.1002/chem.201800995
OpenAccess: –
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms

Guangchen Li, Peng Lei, Michal Szostak, Èric Casals-Cruañas, Albert Poater, Luigi Cavallo, Steven P. Nolan
Mechanistic Study of Suzuki-Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
ChemCatChem, 2018, 10, 3096-3106
DOI: 10.1002/cctc.201800511
OpenAccess: –
Keywords: Computational chemistry, Cross-coupling reactions, Density Functional Theory, Organometallics, Reaction mechanisms

Jordi Poater, Martí Gimferrer, Albert Poater
Covalent and Ionic Capacity of MOFs To Sorb Small Gas Molecules
Inorg. Chem., 2018, 57, 6981-6990
DOI: 10.1021/acs.inorgchem.8b00670
OpenAccess: –
Keywords: Confined space, Density Functional Theory, Predictive Chemistry, Supramolecular chemistry, Nanocages

Vijay Kumar, Mohit Chawla, Luigi Cavallo, AbdulBasit Wani, Anu Manhas, Sukhmanpreet Kaur, Albert Poater, Hemlata Chadar, Niraj Upadhyay
Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity
Inorg. Chim. Acta, 2018, 469, 379-386
DOI: 10.1016/j.ica.2017.08.064
OpenAccess: –
Keywords: Molecular similarity, Predictive Chemistry

Adisak Chatupheeraphat, Hsuan-Hung Liao, Watchara Srimontree, Lin Guo, Yury Minenkov, Albert Poater, Luigi Cavallo, Magnus Rueping
Ligand-Controlled Chemoselective C(acyl)–O Bond vs C(aryl)–C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp² )–C(sp³ ) Cross-Couplings
J. Am. Chem. Soc., 2018, 140, 3724-3735
DOI: 10.1021/jacs.7b12865
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Sustainable Catalysis

Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater
Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity
Journal of Colloid and Interface Science, 2018, 531, 421-432
DOI: 10.1016/j.jcis.2018.07.039
OpenAccess: –
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

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/C8NR03480J
OpenAccess: –
Keywords: 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.8b02080
OpenAccess: –
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms