Salvador P - Search Results

1

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.

Heyndrickx W, Salvador P, Bultinck P, Solà M, Matito E. Heyndrickx W, et al. Among authors: salvador p. J Comput Chem. 2011 Feb;32(3):386-95. doi: 10.1002/jcc.21621. Epub 2010 Aug 27. J Comput Chem. 2011. PMID: 20803487

2

Aromaticity measures from fuzzy-atom bond orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes.

Matito E, Salvador P, Duran M, Solà M. Matito E, et al. Among authors: salvador p. J Phys Chem A. 2006 Apr 20;110(15):5108-13. doi: 10.1021/jp057387i. J Phys Chem A. 2006. PMID: 16610832

3

Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders.

Matito E, Poater J, Solà M, Duran M, Salvador P. Matito E, et al. Among authors: salvador p. J Phys Chem A. 2005 Nov 3;109(43):9904-10. doi: 10.1021/jp0538464. J Phys Chem A. 2005. PMID: 16833307

4

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness.

Torrent-Sucarrat M, Salvador P, Geerlings P, Solà M. Torrent-Sucarrat M, et al. Among authors: salvador p. J Comput Chem. 2007 Jan 30;28(2):574-83. doi: 10.1002/jcc.20535. J Comput Chem. 2007. PMID: 17186480

5

Electron sharing indexes at the correlated level. Application to aromaticity calculations.

Matito E, Solà M, Salvador P, Duran M. Matito E, et al. Among authors: salvador p. Faraday Discuss. 2007;135:325-45; discussion 367-401, 503-6. doi: 10.1039/b605086g. Faraday Discuss. 2007. PMID: 17328437

6

The hardness kernel as the basis for global and local reactivity indices.

Torrent-Sucarrat M, Salvador P, Solà M, Geerlings P. Torrent-Sucarrat M, et al. Among authors: salvador p. J Comput Chem. 2008 May;29(7):1064-72. doi: 10.1002/jcc.20866. J Comput Chem. 2008. PMID: 18044700

7

Local spins: improved Hilbert-space analysis.

Ramos-Cordoba E, Matito E, Salvador P, Mayer I. Ramos-Cordoba E, et al. Among authors: salvador p. Phys Chem Chem Phys. 2012 Nov 28;14(44):15291-8. doi: 10.1039/c2cp42513k. Epub 2012 Oct 10. Phys Chem Chem Phys. 2012. PMID: 23051969

8

Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects.

Matito E, Salvador P, Styszyński J. Matito E, et al. Among authors: salvador p. Phys Chem Chem Phys. 2013 Dec 14;15(46):20080-90. doi: 10.1039/c3cp51798e. Phys Chem Chem Phys. 2013. PMID: 24154704

9

Two new constraints for the cumulant matrix.

Ramos-Cordoba E, Salvador P, Piris M, Matito E. Ramos-Cordoba E, et al. Among authors: salvador p. J Chem Phys. 2014 Dec 21;141(23):234101. doi: 10.1063/1.4903449. J Chem Phys. 2014. PMID: 25527913

10

Toward a Unique Definition of the Local Spin.

Ramos-Cordoba E, Matito E, Mayer I, Salvador P. Ramos-Cordoba E, et al. Among authors: salvador p. J Chem Theory Comput. 2012 Apr 10;8(4):1270-9. doi: 10.1021/ct300050c. Epub 2012 Mar 16. J Chem Theory Comput. 2012. PMID: 26596743

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