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Results: 1856

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
OpenAccess: –
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
OpenAccess: –
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Molecular similarity, Supramolecular chemistry

Jesus de Julián-Ortiz, Lionello Pogliani, Emili Besalú
Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods
Applied Sciences, 2018, 8, 1094-
DOI: 10.3390/app8071094
OpenAccess: –
Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry

Anna Pla-Quintana, Anna Roglans
Chiral induction in [2+2+2] cycloaddition reactions
Asian J. Org. Chem., 2018, 7, 1706-1718
DOI: 10.1002/ajoc.201800291
OpenAccess: –
Keywords: Cycloaddition, Organometallics

Maria Voccia, Steven P. Nolan, Luigi Cavallo, Albert Poater
The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein J. Org. Chem., 2018, 14, 2956-2963
DOI: 10.3762/bjoc.14.275
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

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

Oscar F. González-Belman, J. Oscar C. Jiménez-Halla, Fady Nahra, Catherine S. J. Cazin, Albert Poater
The role of the metal in the dual-metal catalysed hydrophenoxylation of diphenylacetylene
Catal. Sci. Technol., 2018, 8, 3638-3648
DOI: 10.1039/c8cy00510a
OpenAccess: –
Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, 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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: Link
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms