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Results: 767

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

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

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

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Solà
The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center
Chem-Eur J., 2005, 11, 6024-6031
DOI: 10.1002/chem.200500223

Alexander Osipov, Sergei F. Vyboishchikov, Konstantin Y. Dorogov, Lyudmila G. Kuzmina, Judith A.K. Howard, Dmitrii A. Lemenovskii, Georgii I. Nikonov
Cp*(iPr3P)Ru(Cl)(η2-HSiClMe2): the first complex with simultaneous Si–H and RuCl⋯SiCl inter-ligand interactions
Chem. Commun., 2005, [], 3349-
DOI: 10.1039/b500679a

Sergei F. Vyboishchikov, Walter Thiel
Ring-Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of Stereochemistry
Chem. Eur. J., 2005, 11, 3921-3935
DOI: 10.1002/chem.200400994

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