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Results: 1432

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

Sylvie Monroc, Esther Badosa, Emili Besalú, Marta Planas, Eduard Bardají, Emili Montesinos, Lidia Feliu
Improvement of cyclic decapeptides against plant pathogenic bacteria using a combinatorial chemistry approach
Peptides, 2006, 27, 2575-2584
DOI: 10.1016/j.peptides.2006.05.001

Xavier Gironés, Ramon Carbó-Dorca
Modelling Toxicity using Molecular Quantum Similarity Measures
QSAR Comb. Sci., 2006, 25, 579-589
DOI: 10.1002/qsar.200530128
Keywords: Molecular similarity

Carlos F. Bunge, Ramon Carbó-Dorca
Select-divide-and-conquer method for large-scale configuration interaction
The Journal of Chemical Physics, 2006, 125, 014108-
DOI: 10.1063/1.220762
Keywords: Molecular similarity

Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez, Josep M. Luis
Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan
The Journal of Chemical Physics, 2006, 125, 014311-
DOI: 10.1063/1.2210479
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Josep M. Luis, Bernard Kirtman, Ove Christiansen
A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling
The Journal of Chemical Physics, 2006, 125, 154114-
DOI: 10.1063/1.2360944
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

Ove Christiansen, Jacob Kongsted, Martin J. Paterson, Josep M. Luis
Linear response functions for a vibrational configuration interaction state
The Journal of Chemical Physics, 2006, 125, 214309-
DOI: 10.1063/1.2400226
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Ramon Carbó, Blanca Calabuig
Advances in Quantum Chemistry
Adv Quantum Chem, 2005, 49, 121-207
DOI: 10.1016/S0065-3276(05)49003-6
Keywords: Molecular similarity

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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