Results: 6
Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes
Ouissam El Bakouri, Verònica Postils, Marc Garcia-Borràs, Miquel Duran, Josep M. Luis, Simone Calvello, Alessandro Soncini, Eduard Matito, Ferran Feixas, Miquel Solà
Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character
Chem. Eur. J., 2018, 24, 9853-9859
DOI: 10.1002/chem.201800878Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization, Real-space analysis
Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity
ACS Catal., 2017, 7, 8524-8532
DOI: 10.1021/acscatal.7b02954Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable Catalysis
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/C7CC05987FKeywords: 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.2017.07.044Keywords: 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/C7OB01847AKeywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms