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Results: 777

Alfonso Polo, J. Duran, R. Juanola, J. Real, J. Benet-Buchholz, Miquel Solà, Albert Poater
Tuning diastereoisomerism in platinum(II) phosphino- and aminothiolato hydrido complexes
New J. Chem., 2017, 41, 3015-3028
DOI: 10.1039/C6NJ04042J

Èric Casals-Cruañas, Oscar F. González-Belman, Pau Besalú-Sala, David J. Nelson, Albert Poater
The preference for dual-gold(I) catalysis in the hydro(alkoxylation vs. phenoxylation) of alkynes
Org. Biomol. Chem., 2017, 15, 6416-6425
DOI: 10.1039/C7OB01457K

Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium
Org. Biomol. Chem., 2017, 15, 8827-8835
DOI: 10.1039/C7OB01847A
Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Giulia Magi Meconi, Sai Vikrama Chaitanya Vummaleti, Jesús Antonio Luque-Urrutia, Paola Belanzoni, Steven P. Nolan, Heiko Jacobsen, Luigi Cavallo, Miquel Solà, Albert Poater
Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
Organometallics, 2017, 36, 2088–2095
DOI: 10.1021/acs.organomet.7b00114
Keywords: Cross-coupling reactions

A. J. Stasyuk, Miquel Solà
Does the endohedral borospherene supersalt FLi2@B39 maintain the “super” properties of its subunits?
Phys. Chem. Chem. Phys., 2017, 19, 21276-21281
DOI: 10.1039/C7CP02550E

Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259K
Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatyłowicz, Miquel Solà
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
Phys. Chem. Chem. Phys., 2017, 19, 28970-28981
DOI: 10.1039/C7CP06114E
Keywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization

Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152H
Keywords: Computational chemistry, Electron and energy transfer, Excited states, Method development

Alberto Bucci, Gabriel Menendez Rodriguez, Gianfranco Bellachioma, Cristiano Zuccaccia, Albert Poater, Luigi Cavallo, Alceo Macchioni
An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)
ACS Catal., 2016, 6, 4559-4563
DOI: 10.1021/acscatal.6b01325

Mathieu Rouen, Pierre Queval, Etienne Borré, Laura Falivene, Albert Poater, Mikaël Berthod, François Hugues, Luigi Cavallo, Olivier Baslé, Hélène Olivier-Bourbigou, Marc Mauduit
Selective Metathesis of α-Olefins from Bio-Sourced Fischer–Tropsch Feeds
ACS Catal., 2016, 6, 7970-7976
DOI: 10.1021/acscatal.6b01428

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