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Results: 549

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

Martí Fernández, Magda Parera, Teodor Parella, Agustí Lledó, Jean Le Bras, Jacques Muzart, Anna Pla-Quintana, Anna Roglans
Rhodium-Catalyzed [2+2+2] Cycloadditions of Diynes with Morita-Baylis-Hillman Adducts: A Stereoselective Entry to Densely Functionalized Cyclohexadiene Scaffolds
Adv. Synth. Catal., 2016, 358, 1848–1853
DOI: 10.1002/adsc.201600039

Óscar Torres, Anna Roglans, Anna Pla-Quintana
An Enantioselective Cascade Cyclopropanation Reaction Catalyzed by Rhodium(I): Asymmetric Synthesis of Vinylcyclopropanes
Adv. Synth. Catal., 2016, 358, 3512-3516
DOI: 10.1002/adsc.201600789

Terry Chu, Sergei F. Vyboishchikov, Bulat Gabidullin, Georgii I. Nikonov
Oxidative Cleavage of C=S and P=S Bonds at an AlI Center: Preparation of Terminally Bound Aluminum Sulfides
Angew. Chem. Int. Ed., 2016, 55, 13306–13311
DOI: 10.1002/anie.201607735

Marc Garcia-Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen, Miquel Solà
The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2016, 55, 2374-2377
DOI: 10.1002/anie.201509057

Ana Conde, Gerard Sabenya, Mònica Rodríguez, Verònica Postils, Josep M. Luis, M. Mar Díaz-Requejo, Miquel Costas, Pedro J. Pérez
Iron and Manganese Catalysts for the Selective Functionalization of Arene C(sp2 )−H Bonds by Carbene Insertion
Angew. Chem. Int. Ed., 2016, 55, 6530–6534
DOI: 10.1002/anie.201601750

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