Publications

Fast filter by year:

More filters

Results: 84

Sílvia Escayola, Marc Callís, Albert Poater, Miquel Solà
Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s
ACS Omega, 2019, 4, 10845-10853
DOI: 10.1021/acsomega.9b00916
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Josep Albero, Alfonso Vidal, Annapaola Migani, Patricia Concepción, Lluís Blancafort, Hermenegildo García
Phosphorus-Doped Graphene as a Metal-Free Material for Thermochemical Water Reforming at Unusually Mild Conditions
ACS Sustainable Chem. Eng., 2019, 7, 838-846
DOI: 10.1021/acssuschemeng.8b04462
Keywords: Catalysis, Density Functional Theory, Reaction mechanisms

Xenia Engelmann, Deesha D. Malik, Teresa Corona, Katrin Warm, Erik R. Farquhar, Marcel Swart, Wonwoo Nam, Kallol Ray
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide
Angew. Chem. Int. Ed., 2019, 58, 4012-4016
DOI: 10.1002/anie.201812758
Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Reaction mechanisms

Sangeeta Yadav, Ouissam ElkBakouri, Kjell Jorner, Hui Tong, Christian Dahlstrand, Miquel Solà, Henrik Ottosson
Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds
Chem. Asian J., 2019, 14, 1870-1878
DOI: 10.1002/asia.201801821
Keywords: Aromaticity, Density Functional Theory, Electron delocalization, Excited states, Photochemistry

Anton J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li+ @C60 ⊂[10]CPP
Chem. Commun., 2019, 55, 11195-11198
DOI: 10.1039/C9CC05787K
Keywords: Density Functional Theory, Electron and energy transfer, Excited states, Fullerenes, Photochemistry

Jordi Poater, Miquel Solà
Open-shell jellium aromaticity in metal clusters
Chem. Commun., 2019, 55, 5559-5562
DOI: 10.1039/C9CC02067E
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory

Antony J. Stasyuk, Olga A. Stasyuk, Miquel Solà, Alexander A. Voityuk
Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers
Chem. Eur. J., 2019, 25, 2577-2585
DOI: 10.1002/chem.201804999
Keywords: Density Functional Theory, Electron and energy transfer, Electron delocalization, Excited states, Fullerenes

Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, EricJ. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas
Octahedral iron(iv )–tosylimido complexes exhibiting single electron-oxidation reactivity
Chem. Sci., 2019, [], ASAP-
DOI: 10.1039/C9SC02526J
Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Dariusz W. Szczepanik, Miquel Solà
Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?
ChemistryOpen, 2019, 8, 219-227
DOI: 10.1002/open.201900014
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Organometallics

Josene Toldo, Ouissam ElkBakouri, Miquel Solà, Per-Ola Norrby, Henrik Ottosson
Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?
ChemPlusChem, 2019, 84, 712-721
DOI: 10.1002/cplu.201900066
Keywords: Aromaticity, Chemical bonding, Density Functional Theory, Electron delocalization, Excited states

Next

1 2 3 4 5 6 7 8 9


  

Author search:
You can use AND or OR (case sensitive), but not mixed.
Example: (author1 AND author2 AND authorN) or (author1 OR author2 OR authorN).

Search on publication title:

DOI:

Keyword:

Newer than (year included):

Older than (year included):