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Results: 476

Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, Miquel Solà
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
J. Phys. Chem. A, 2006, 110, 11569-11574
DOI: 10.1021/jp0631329

Oscar Huertas, Jordi Poater, Miguel Fuentes-Cabrera, Modesto Orozco, Miquel Solà, F. Javier Luque
Local Aromaticity in Natural Nucleobases and Their Size-Expanded Benzo-Fused Derivatives
J. Phys. Chem. A, 2006, 110, 12249-12258
DOI: 10.1021/jp063790t

Eduard Matito, Pedro Salvador, Miquel Duran, Miquel Solà
Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes
J. Phys. Chem. A, 2006, 110, 5108-5113
DOI: 10.1021/jp057387i

Miquel Torrent-Sucarrat, Miquel Solà, Alejandro Toro-Labbé
Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione
J. Phys. Chem. A, 2006, 110, 8901-8911
DOI: 10.1021/jp060664g

Albert Poater, Miquel Duran, Pablo Jaque, Alejandro Toro-Labbé, Miquel Solà
Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)
J. Phys. Chem. B, 2006, 110, 6526-6536
DOI: 10.1021/jp054690a

Eduard Matito, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
Bonding in Methylalkalimetals (CH3M)n (M = Li, Na, K; n = 1, 4). Agreement and Divergences between AIM and ELF Analyses
J. Phys. Chem. B, 2006, 110, 7189-7198
DOI: 10.1021/jp057517n

J. Oscar C. Jiménez-Halla, Eduard Matito, Juvencio Robles, Miquel Solà
Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds
Journal of Organometallic Chemistry, 2006, 691, 4359-4366
DOI: 10.1016/j.jorganchem.2006.01.038

Margarita Altable, Salvatore Filippone, Angel Martín-Domenech, Mireia Güell, Miquel Solà, Nazario Martín
Intramolecular Ene Reaction of 1,6-Fullerenynes: A New Synthesis of Allenes
Org. Lett., 2006, 8, 5959-5962
DOI: 10.1021/ol062353u

Nazario Martín, Margarita Altable, Salvatore Filippone, Angel Martín-Domenech, Albert Poater, Miquel Solà
Regioselective Intramolecular Pauson-Khand Reactions of C60: An Electrochemical Study and Theoretical Underpinning
Chem-Eur J., 2005, 11, 2716-2729
DOI: 10.1002/chem.200401200

Raül Xifra, Xavi Ribas, Antoni Llobet, Albert Poater, Miquel Duran, Miquel Solà, T. Daniel P. Stack, Jordi Benet-Buchholz, Bruno Donnadieu, José Mahía, Teodor Parella
Fine-Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands
Chem-Eur J., 2005, 11, 5146-5156
DOI: 10.1002/chem.200500088


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