Luis JM - Search Results

1

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules.

Torrent-Sucarrat M, Solà M, Duran M, Luis JM, Kirtman B. Torrent-Sucarrat M, et al. Among authors: luis jm. J Chem Phys. 2004 Apr 8;120(14):6346-55. doi: 10.1063/1.1667465. J Chem Phys. 2004. PMID: 15267523

2

On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations.

Torrent-Sucarrat M, Luis JM, Duran M, Solà M. Torrent-Sucarrat M, et al. Among authors: luis jm. J Am Chem Soc. 2001 Aug 15;123(32):7951-2. doi: 10.1021/ja015737i. J Am Chem Soc. 2001. PMID: 11493087 No abstract available.

3

A different approach for calculating Franck-Condon factors including anharmonicity.

Luis JM, Bishop DM, Kirtman B. Luis JM, et al. J Chem Phys. 2004 Jan 8;120(2):813-22. doi: 10.1063/1.1630566. J Chem Phys. 2004. PMID: 15267917

4

The hardness profile as a tool to detect spurious stationary points in the potential energy surface.

Torrent-Sucarrat M, Luis JM, Duran M, Sola M. Torrent-Sucarrat M, et al. Among authors: luis jm. J Chem Phys. 2004 Jun 15;120(23):10914-24. doi: 10.1063/1.1742793. J Chem Phys. 2004. PMID: 15268121

5

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2H4+X2B3u<--C2H4X1A(g) band in the photoelectron spectrum of ethylene.

Luis JM, Torrent-Sucarrat M, Solà M, Bishop DM, Kirtman B. Luis JM, et al. J Chem Phys. 2005 May 8;122(18):184104. doi: 10.1063/1.1896362. J Chem Phys. 2005. PMID: 15918691

6

Variational calculation of vibrational linear and nonlinear optical properties.

Torrent-Sucarrat M, Luis JM, Kirtman B. Torrent-Sucarrat M, et al. Among authors: luis jm. J Chem Phys. 2005 May 22;122(20):204108. doi: 10.1063/1.1909031. J Chem Phys. 2005. PMID: 15945714

7

The breakdown of the minimum polarizability principle in vibrational motions as an indicator of the most aromatic center.

Torrent-Sucarrat M, Luis JM, Solà M. Torrent-Sucarrat M, et al. Among authors: luis jm. Chemistry. 2005 Oct 7;11(20):6024-31. doi: 10.1002/chem.200500223. Chemistry. 2005. PMID: 16047393

8

Aromaticity analysis of lithium cation/pi complexes of aromatic systems.

Güell M, Poater J, Luis JM, Mó O, Yáñez M, Solà M. Güell M, et al. Among authors: luis jm. Chemphyschem. 2005 Dec 9;6(12):2552-61. doi: 10.1002/cphc.200500216. Chemphyschem. 2005. PMID: 16294351

9

Generalizing the breakdown of the maximum hardness and minimum polarizabilities principles for nontotally symmetric vibrations to non-pi-conjugated organic molecules.

Torrent-Sucarrat M, Duran M, Luis JM, Solà M. Torrent-Sucarrat M, et al. Among authors: luis jm. J Phys Chem A. 2005 Feb 3;109(4):615-21. doi: 10.1021/jp0470804. J Phys Chem A. 2005. PMID: 16833387

10

Simulation of photoelectron spectra with anharmonicity fully included: Application to the X 2A2<--X 1A1 band of furan.

Bonness S, Kirtman B, Huix M, Sanchez AJ, Luis JM. Bonness S, et al. Among authors: luis jm. J Chem Phys. 2006 Jul 7;125(1):014311. doi: 10.1063/1.2210479. J Chem Phys. 2006. PMID: 16863302

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