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Results: 476

Francisco Nuñez-Zarur, Jordi Poater, Luís Rodríguez-Santiago, Xavier Solans-Monfort, Miquel Solà, Mariona Sodupe
On the electronic structure of second generation HoveydaGrubbs alkene metathesis precursors
Computational and Theoretical Chemistry, 2012, 996, 57-67
DOI: 10.1016/j.comptc.2012.07.015

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

Jordi Poater, Marcel Swart and Miquel Solà
An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
J. Mex. Chem. Soc., 2012, 56, 311 – 315
DOI: ISSN 1870-249X

Jordi Casanovas, David Aradilla, Jordi Poater, Miquel Solà, Francesc Estrany, Carlos Alemán
Properties of poly(3-halidethiophene)s
Phys. Chem. Chem. Phys., 2012, 14, 10050-10062
DOI: 10.1039/c2cp40436b

Rafael Islas, Jordi Poater, Eduard Matito, Miquel Solà
Molecular structures of M2N22 (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm
Phys. Chem. Chem. Phys., 2012, 14, 14850-14859
DOI: 10.1039/c2cp42210g

Nick Sablon, Frank De Proft, Miquel Solà, Paul Geerlings
The linear response kernel of conceptual DFT as a measure of aromaticity
Phys. Chem. Chem. Phys., 2012, 14, 3960-3967
DOI: 10.1039/c2cp23372j

Anna Dachs, Anna Pla-Quintana, Teodor Parella, Miquel Solà, Anna Roglans
Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by RhI: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2011, 17, 14493-14507
DOI: 10.1002/chem.201102210

Jordi Poater, Miquel Solà
Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ) rule
Chem. Commun., 2011, 47, 11647-11649
DOI: 10.1039/c1cc14958j

Sophia A. Solomon, F. Matthias Bickelhaupt, Richard A. Layfield, Mathias Nilsson, Jordi Poater, Miquel Solà
A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory
Chem. Commun., 2011, 47, 6162-6164
DOI: 10.1039/c1cc11697e