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Results: 1089

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

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

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