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Results: 50

Cristina García-Simón, Marc Garcia-Borràs, Laura Gómez, Isaac Garcia-Bosch, Sílvia Osuna, Marcel Swart, Josep M. Luis, Concepció Rovira, Manuel Almeida, Inhar Imaz, Daniel Maspoch, Miquel Costas, Xavi Ribas
Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic Guests
Chem-Eur J., 2013, 19, 1445-1456
DOI: 10.1002/chem.201203376

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity ofI -C80 Endohedral Metallofullerenes
Chem-Eur J., 2013, 19, 14931-14940
DOI: 10.1002/chem.201302202

Marc Garcia-Borràs, Josep M. Luis, Marcel Swart, Miquel Solà
Diels–Alder and Retro-Diels–Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability
Chem-Eur J., 2013, 19, 4468-4479
DOI: 10.1002/chem.201203517

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà
Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity
Chem. Commun., 2013, 49, 1220-1222
DOI: 10.1039/c2cc38390j

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Luis Echegoyen, Miquel Solà
Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts
Chem. Commun., 2013, 49, 8767-8769
DOI: 10.1039/c3cc44505d

Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, Heribert Reis, Josep M. Luis, Bernard Kirtman
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
J. Chem. Theory Comput., 2013, 9, 520-532
DOI: 10.1021/ct300805p

Marcel Swart, Sílvia Osuna, Marc Garcia-Borràs, Josep M. Luis and Miquel Solà
Regioselectividad en fullerenos, una visión computacional; Regioselectivity in fullerenes, a computational view
RSEQ, 2013, 109, 11-19
DOI: RSEQ

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The exohedral diels-alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D 3h-C78 (M=Sc and Y) Reactivity
Chem-Eur J., 2012, 18, 7141-7154
DOI: 10.1002/chem.201103701

Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes
J. Chem. Theory Comput., 2012, 8, 1671-1683
DOI: 10.1021/ct300044x

Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Bernard Kirtman
Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides
J. Chem. Theory Comput., 2012, 8, 2688-2697
DOI: 10.1021/ct300433q

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