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Results: 1422

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

Cristina García-Simón, Alba Monferrer, Marc Garcia-Borràs, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Size-selective encapsulation of C60 and C60 -derivatives within an adaptable naphthalene-based tetragonal prismatic supramolecular nanocapsule
Chem. Commun., 2019, 55, 798-801
DOI: 10.1039/C8CC07886F
Keywords: Confined space, Fullerenes, Nanocages, Supramolecular chemistry

Giorgio Olivo, Giorgio Capocasa, Osvaldo Lanzalunga, Stefano Di Stefano, Miquel Costas
Enzyme-like substrate-selectivity in C-H oxidation enabled by recognition
Chem. Commun., 2019, 55, 917-920
DOI: 10.1039/C8CC09328H
Keywords: Catalysis, High-valent metal complexes, Oxidation, Supramolecular chemistry, Sustainable Catalysis

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

Jaume Garcia-Amorós, Benjamin Maerz, Marta Reig, Alba Cuadrado, Lluís Blancafort, Elena Samoylova, Dolores Velasco
Picosecond Switchable Azo Dyes
Chem. Eur. J., 2019, 25, 7726-7732
DOI: 10.1002/chem.201900796
Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms

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

David Lozano, Rubén Álvarez-Yebra, Ricard López-Coll, Agustí Lledó
A flexible self-folding receptor for coronene
Chem. Sci., 2019, [], ASAP-
DOI: 10.1039/C9SC03158H
Keywords: Aromaticity, Computational chemistry, Confined space, Nanocages, Supramolecular chemistry

Sofia M. Smith, Oriol Planas, Laura Gómez, Nigam P. Rath, Xavi Ribas, Liviu M. Mirica
Aerobic C–C and C–O bond formation reactions mediated by high-valent nickel species
Chem. Sci., 2019, [], ASAP-
DOI: 10.1039/c9sc03758f
Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Computational chemistry

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

Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, Xabier Lopez, Miquel Solà, Jesus M. Ugalde, Eduard Matito
The Coulomb Hole of the Ne Atom
ChemistryOpen, 2019, 8, 411-417
DOI: 10.1002/open.201800235
Keywords: Ab initio theory, Computational chemistry, Method development

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