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Results: 1059

F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH
J. Chem. Theory Comput., 2006, 2, 965-980
DOI: 10.1021/ct050333s

Marcel Swart, Ernst Rösler, F. Matthias Bickelhaupt
Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation
J. Comput. Chem., 2006, 27, 1486-1493
DOI: 10.1002/jcc.20431

P. Salvador, D. Asturiol, I. Mayer
A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach
J. Comput. Chem., 2006, 27, 1505-1516
DOI: 10.1002/jcc.20457

Emili Besalú, J. Vicente de. Julián-Ortiz, Monica Iglesias, Lionello Pogliani
An overlooked property of plot methods
J. Math. Chem., 2006, 39, 475-484
DOI: 10.1007/s10910-005-9035-z

Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Role of Electron Density and Magnetic Couplings on the Nucleus-Independent Chemical Shift (NICS) Profiles of [2.2]Paracyclophane and Related Species
J. Org. Chem., 2006, 71, 1700-1702
DOI: 10.1021/jo052095z

Marcin Palusiak, Sílvia Simon, Miquel Solà
Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity in
J. Org. Chem., 2006, 71, 5241-5248
DOI: 10.1021/jo060591x

Lluís Blancafort, Miquel Solà
Pseudo-JahnTeller Effect as the Origin of the Exalted Frequency of the b
J. Phys. Chem. A, 2006, 110, 11219-11222
DOI: 10.1021/jp064885y

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

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