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Results: 101

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer, Alejandro Toro-Labbé
Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C₆₀ and cyclopentadiene
Phys. Chem. Chem. Phys., 2019, 21, 5039-5048
DOI: 10.1039/c8cp07626j
Keywords: Chemical bonding, Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes

Miquel Solà
Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
WIREs Comput Mol Sci, 2019, 9, e1404
DOI: 10.1002/wcms.1404
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Verònica Postils, Mònica Rodríguez, Gerard Sabenya, Ana Conde, M. Mar Díaz-Requejo, Pedro J. Pérez, Miquel Costas, Miquel Solà, Josep M. Luis
Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization
ACS Catal., 2018, 8, 4313-4322
DOI: 10.1021/acscatal.7b03935
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Sustainable Catalysis

Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean-Marie Basset
Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N₂ -into-NH₃
Angew. Chem. Int. Ed., 2018, 57, 15812-15816
DOI: 10.1002/anie.201810409
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Chongwei Zhu, Albert Poater, Carine Duhayon, Brice Kauffmann, Alix Saquet, Valérie Maraval, Remi Chauvin
Carbo -biphenyls andCarbo -terphenyls: Oligo(phenylene ethynylene) RingCarbo -mers
Angew. Chem. Int. Ed., 2018, 57, 5640-5644
DOI: 10.1002/anie.201713411
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson
Insights into mechanism and selectivity in ruthenium(ii )-catalysedortho -arylation reactions directed by Lewis basic groups
Catal. Sci. Technol., 2018, 8, 3174-3182
DOI: 10.1039/c8cy00592c
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont
Au(i )-Catalyzed hydroarylation of alkenes withN ,N -dialkylanilines: a dual gold catalysis concept
Catal. Sci. Technol., 2018, 8, 6486-6492
DOI: 10.1039/c8cy01309h
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Ebtehal Naji-Rad, Martí Gimferrer, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Roghieh Jamjah, Albert Poater
Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization
Catalysts, 2018, 8, 224-
DOI: 10.3390/catal8060224
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Organometallics, Reaction mechanisms

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
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, Miquel Solà
Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: an Experimental and Theoretical Study
Chem. Eur. J., 2018, 24, 10653-10661
DOI: 10.1002/chem.201802298
Keywords: Catalysis, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms