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Results: 1432

Dariusz W. Szczepanik, Miquel Solà, Marcin Andrzejak, Barbara Pawełek, Justyna Dominikowska, Mercedes Kukułka, Karol Dyduch, Tadeusz M. Krygowski, Halina Szatyłowicz
The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
J. Comput. Chem., 2017, 38, 1640-1654
DOI: 10.1002/jcc.24805

Miquel Torrent-Sucarrat, Sara Navarro, Fernando P. Cossío, Josep M. Anglada, Josep M. Luis
Relevance of the DFT method to study expanded porphyrins with different topologies
J. Comput. Chem., 2017, 38, 2819-2828
DOI: 10.1002/jcc.25074
Keywords: Aromaticity, Computational chemistry, Density Functional Theory

Kjell Jorner, Ambra Dreos, Rikard Emanuelsson, Ouissam El Bakouri, Ignacio Fdez. Galván, Karl Börjesson, Ferran Feixas, Roland Lindh, Burkhard Zietz, Kasper Moth-Poulsen, Henrik Ottosson
Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems
J. Mater. Chem. A, 2017, 5, 12369-12378
DOI: 10.1039/C7TA04259K

Mainak Mitra, Hassan Nimir, David A. Hrovat, Albert A. Shteinman, Michael G. Richmond, Miquel Costas, Ebbe Nordlander
Catalytic C-H Oxidations by Nonheme Mononuclear Fe(II) Complexes of Two Pentadentate Ligands: Evidence for an Fe(IV) Oxo Intermediate
J. Mol. Catal. A, 2017, 426, 350-356
DOI: 10.1016/j.molcata.2016.10.010

Michela Salamone, Teo Martin, Michela Milan, Miquel Costas, Massimo Bietti
Electronic and Torsional Effects on Hydrogen Atom Transfer from Aliphatic C–H Bonds: A Kinetic Evaluation via Reaction with the Cumyloxyl Radical
J. Org. Chem., 2017, 82, 13542-13549
DOI: 10.1021/acs.joc.7b02654
Keywords: Oxidation

Rabia Ayub, Ouissam El Bakouri, Kjell Jorner, Miquel Solà, Henrik Ottosson
Can Baird’s and Clar’s Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings?
J. Org. Chem., 2017, 82, 6327-6340
DOI: 10.1021/acs.joc.7b00906

Yago García-Rodeja, Miquel Solà, Israel Fernández
Predicting and Understanding the Reactivity of Aza[60]fullerenes
J. Org. Chem., 2017, 82, 754-758
DOI: 10.1021/acs.joc.6b02424

Elise Bernoud, Anna Company, Xavi Ribas
Direct use of CO2 for O-arylcarbamate synthesis via mild Cu(II)-catalyzed aerobic C-H functionalization in pincer-like macrocyclic systems
J. Organomet. Chem., 2017, 845, 44-48
DOI: 10.1016/j.jorganchem.2017.02.004

Alexander A. Voityuk
Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules
J. Phys. Chem. A, 2017, 121, 5414-5419
DOI: 10.1021/acs.jpca.7b03924

Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900
Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties

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