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Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatylowicze and 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 and 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

Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F. and Matito E.
Electron correlation effects in third-order densities
Phys. Chem. Chem. Phys., 2017, 19, 4522-4529
DOI: 10.1039/C6CP07616E
Keywords: Ab initio theory, Confined space, Method development, Real-space analysis

Via-Nadal M., Rodriguez-Mayorga M. and Matito E.
Salient Signature of van der Waals interactions
Phys. Rev. A rapid comm., 2017, 96, []
DOI: 10.1103/PhysRevA.96.050501
Keywords: Ab initio theory, Computational chemistry, Method development

Marcel Swart, Maja Gruden
Spinning around in Transition-Metal Chemistry
Acc. Chem. Res., 2016, 49, 2690–2697
DOI: 10.1021/acs.accounts.6b00271

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 and Marc Mauduit
Selective Metathesis of α-Olefins from Bio-Sourced Fischer–Tropsch Feeds
ACS Catal., 2016, 6, 7970-7976
DOI: 10.1021/acscatal.6b01428

Christopher J. Whiteoak, Oriol Planas, Anna Company, Xavi Ribas
A First Example of Cobalt-Catalyzed Remote C–H Functionalization of 8-Aminoquinolines Operating through a Single Electron Transfer Mechanism
Adv. Synth. Catal., 2016, 358, 1679–1688
DOI: 10.1002/adsc.201600161

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

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