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Results: 1412

Gerard Sabenya, Laura Lazaro, Ilaria Gamba, Vlad Martin-Diaconescu, Erik Andris, Thomas Weyhermüller, Frank Neese, Jana Roithová, Eckhard Bill, Julio Lloret-Fillol, Miquel Costas
Generation, spectroscopic and chemical characterization of an octahedral iron (V) – nitrido species with a neutral ligand platform
J. Am. Chem. Soc., 2017, 139, 9168-9177
DOI: 10.1021/jacs.7b00429

Maria A. Trachsel, Simon Lobsiger, Tobias Schär, Lluís Blancafort, Samuel Leutwyler
Planarizing cytosine: The S1 state structure, vibrations, and nonradiative dynamics of jet-cooled 5,6-trimethylenecytosine
J. Chem. Phys., 2017, 146, 244308
DOI: 10.1063/1.4989465

Francisco Olmo, Miquel Costas, Clotilde Marín, Maria José Rosales, Rubén Martín-Escolano, Olaf Cussó, Ramón Gutierrez-Sánchez, Xavi Ribas, Manuel Sánchez-Moreno
Tetradentate polyamines as efficient metallodrugs for Chagas disease treatment in murine model
J. Chemotherapy, 2017, 29, 83-93
DOI: 10.1080/1120009X.2016.1190536

Anand Kumar, Miquel Duran, Miquel Solà
Is coronene better described by Clar’s aromatic π-sextet model or by the AdNDP representation?
J. Comput. Chem., 2017, 38, 1606–1611
DOI: 10.1002/jcc.24801

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

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