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Results: 5

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

Jordi Poater, Miquel Duran, Miquel Solà
Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons
Front. Chem., 2018, 6, 561
DOI: 10.3389/fchem.2018.00561
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

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
Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

Martí Gimferrer, Yasunori Minami, Yuta Noguchi, Tamejiro Hiyama, Albert Poater
Monitoring of the Phosphine Role in the Mechanism of Palladium-Catalyzed Benzosilole Formation from Aryloxyethynyl Silanes
Organometallics, 2018, 37, 1456-1461
DOI: 10.1021/acs.organomet.8b00102
Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms

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/C7CP07656H
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity