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Results: 1626

Erik Andris, Rafael Navratil, Juraj Jasik, Martin Srnec, Monica Rodriguez, Miquel Costas, Jana Roithová
M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
Angew. Chem. Int. Ed., 2019, 58, 9619-9624
DOI: 10.1002/anie.201904546
Keywords: Catalysis, Chemical bonding, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Sevda Dehghani, Samahe Sadjadi, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Study of the effect of the ligand structure on the catalytic activity of Pd@ ligand decorated halloysite: Combination of experimental and computational studies
Appl Organometal Chem, 2019, 33, e4891-
DOI: 10.1002/aoc.4891
Keywords: Catalysis, Computational chemistry, Organometallics, Supramolecular chemistry, Sustainable Catalysis

Ounjit Sodpiban, Silvano Del Gobbo, Samir Barman, Vatcharaporn Aomchad, Pinit Kidkhunthod, Samy Ould-Chikh, Albert Poater, Valerio D’Elia, Jean-Marie Basset
Synthesis of well-defined yttrium-based Lewis acids by capturing a reaction intermediate and catalytic application for cycloaddition of CO2 to epoxides under atmospheric pressure
Catal. Sci. Technol. , 2019, 9, 6152-6165
DOI: 10.1039/C9CY01642B
Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis

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

Rachel Crespo-Otero, Quansong Li, Lluís Blancafort
Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal
Chem. Asian J., 2019, 14, 700-714
DOI: 10.1002/asia.201801649
Keywords: Computational chemistry, 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

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