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Marcel Swart, Mireia Güell, Josep M. Luis, Miquel Solà
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
J. Phys. Chem. A, 2010, 114, 7191-7197
DOI: 10.1021/jp102712z
Keywords: Spin states

Sílvia Osuna, Miquel Torrent-Sucarrat, Miquel Solà, Paul Geerlings, Christopher P. Ewels, Gregory Van Lier
Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination
J. Phys. Chem. C, 2010, 114, 3340-3345
DOI: 10.1021/jp908887n

Anna Dachs, Sílvia Osuna, Anna Roglans, Miquel Solà
Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinsons Catalyst, RhCl(PPh
Organometallics, 2010, 29, 562-569
DOI: 10.1021/om900836b

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel’s 4n + 2 rule
Phys. Chem. Chem. Phys., 2010, 12, 7126-
DOI: 10.1039/B924972A
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Mireia Güell, Miquel Solà, Marcel Swart
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Polyhedron, 2010, 29, 84-93
DOI: 10.1016/j.poly.2009.06.006
Keywords: Spin states

Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity
Symmetry, 2010, 2, 1156-1179
DOI: 10.3390/sym2021156

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new DFT functional based on spin-states and SN2 barriers
, 2009, 1504, 703-706
DOI: 10.1063/1.4771792

Ferran Feixas, Miquel Solà, Marcel Swart
Chemical bonding and aromaticity in metalloporphyrins
Can. J. Chem., 2009, 87, 1063-1073
DOI: 10.1139/V09-037

J. Oscar C. Jiménez-Halla, Miquel Solà
Dtz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes
Chem-Eur J., 2009, 15, 12503-12520
DOI: 10.1002/chem.200901359

Sílvia Osuna, Marcel Swart, Miquel Solà
Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)
Chem-Eur J., 2009, 15, 13111-13123
DOI: 10.1002/chem.200901224

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