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Results: 48

Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Computational tools for the evaluation of laboratory-engineered biocatalysts
Chem. Commun., 2017, 53, 284-297
DOI: 10.1039/C6CC06055B

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Miquel Solà
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Chem. Commun., 2017, 53, 4140-4143
DOI: 10.1039/C7CC01750B

Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987F
Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes

Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes
Inorg. Chim. Acta, 2017, 468, 38-48
DOI: 10.1016/j.ica.2017.07.044
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium
Org. Biomol. Chem., 2017, 15, 8827-8835
DOI: 10.1039/C7OB01847A
Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms

Marc Garcia-Borràs, Maira R. Cerón, Sílvia Osuna, Marta Izquierdo, Josep M. Luis, Luis Echegoyen, Miquel Solà
The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes
Angew. Chem. Int. Ed., 2016, 55, 2374-2377
DOI: 10.1002/anie.201509057

Yingzi Li, Sílvia Osuna, Marc Garcia-Borràs, Xiaotian Qi, Song Liu, Kendall N. Houk, Yu Lan
Reactivity of Single-Walled Carbon Nanotubes in the Diels–Alder Cycloaddition Reaction: Distortion–Interaction Analysis along the Reaction Pathway
Chem-Eur J., 2016, 22, 12819-12824
DOI: 10.1002/chem.201601799

Juan Pablo Martínez, Marc Garcia-Borràs, Sílvia Osuna, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2 -C82
Chem-Eur J., 2016, 22, 5953-5962
DOI: 10.1002/chem.201504668

Robert Zaleśny, Marc Garcia-Borràs, Robert W. Góra, Miroslav Medveď, Josep M. Luis
On the physical origins of interaction-induced vibrational (hyper)polarizabilities
Phys. Chem. Chem. Phys. , 2016, 18, 22467-22477
DOI: 10.1039/C6CP02500E

Verònica Postils, Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Eduard Matito
On the existence and characterization of molecular electrides
Chem. Commun., 2015, 51, 4865-4868
DOI: 10.1039/c5cc00215j

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