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Results: 544

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

Mireia Güell, Jordi Poater, Josep M. Luis, Otilia Mó, Manuel Yáñez, Miquel Solà
Aromaticity Analysis of Lithium Cation/ Complexes of Aromatic Systems
ChemPhysChem, 2005, 6, 2552-2561
DOI: 10.1002/cphc.200500216

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
J Chem Sci, 2005, 117, 549-554
DOI: 10.1007/BF02708361

Alexander A. Voityuk
Estimates of electronic coupling for excess electron transfer in DNA
J. Chem. Phys., 2005, 123, 034903
DOI: 10.1063/1.1961400