Cerium (III) complexes modeling with Sparkle/PM3

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 4488 LNCS, Issue PART 2, 2007, Pages 312-318

  Simas, Alfredo Mayall ^a   Freire, Ricardo Oliveira ^a   Rocha, Gerd Bruno ^b  

^a DEPARTAMENTO DE QUÍMICA FUNDAMENTAL   (Brazil)

^b FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

Author keywords

Cerium; Lanthanide; PM3; Sparkle model

Indexed keywords

CRYSTALLOGRAPHIC HOMOGENIZATION METHOD; GEOMETRY;

CRYSTALLOGRAPHIC STRUCTURES; SPARKLE MODELS; VALIDATION PROCEDURE;

CERIUM;

EID: 38049117968     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-540-72586-2_44     Document Type: Conference Paper

References (19)

1. Weber, M.J., Lecoq, P., Ruchti, R.C., Woody, C., Yen, W.M., Zhu, R.Y., Scintillator and Phosphor Materials, Materials Research Society Symposium Proceedings Materials Research Society, Pittsburgh (1994) Vol.348.
2. Freire, R.O., Rocha, G.B., Simas, A.M. Inorg Chem 44 (2005) 3299.
3. Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., Stewart, J.J.P. J. Am. Chem. Soc. 107 (1985) 3902.
4. Freire, R.O., Rocha, G.B., Simas, A.M. J. Mol. Model, 12 (2006) 373.
5. Lima, P.P., Ferreira, R.A.S., Freire, R.O., Paz, F.A.A., Fu, L.S., Alves, S., Carlos, L.D., Malta, O.L. Chem Phys Chem 7 (2006) 735.
6. Pavithran, R., Kumar, N.S.S., Biju, S., Reddy, M.L.P., Junior, S.A., Freire, R.O. Inorg. Chem. 45 (2006) 2184.
7. Faustino, W.M., Malta, O.L., Teotonio, E.E.S., Brito, H.F., Simas, A.M., de As, G.F. J. Phys. Chem. A 110 (2006) 2510.
8. dos Santos, E.R., dos Santos, M.A.C., Freire, R.O., Junior, S.A., Barreto, L.S., de Mesquita, M.E. Chem. Phys. Lett. 418 (2006) 337.
9. Pavithran, R., Reddy, M.L.P., Junior, S.A., Freire, R.O., Rocha, G.B., Lima, P.P. Eur. J. Inorg. Chem. 20 (2005) 4129.
10. Stewart, J.J.P. J. Comput. Chem. 10 (1989) 209.
11. Stewart, J.J.P. J. Comput. Chem. 10 (1989) 221.
12. Stewart, J.J.P. in: Encyclopedia of Computational Chemistry, P. v. R. Schleyer (editor-in-chief),John Wiley & Sons Ltd, Athens, USA (1998).
13. Stewart, J.J.P. J. Mol. Model, 10 (2006) 155.
14. Freire, R.O., do Monte, E.V., Rocha, G.B., Simas, A.M. Inorg Chem 691 (2006) 2584.
15. Allen, F.H. Acta Crystallogr. B, 58 (2002) 380.
16. Bruno, I.J., Cole, J.C., Edgington, P.R., Kessler, M., Macrae, C.F., McCabe, P., Pearson, J., Taylor, R. Acta Crystallogr. B, 58 (2002) 389.
17. Allen, F.H., Motherwell, W.D.S. Acta Crystallogr. B, 58 (2002) 407.
18. de Sá, G.F., Malta, O.L., Donega, C.M., Simas, A.M., Longo, R.L., Santa-Cruz, P.A., da Silva Jr., E.F. Coord. Chem. Rev. 196 (2000) 165.
19. William, J.C. "Practical nonparametric statistics" ed. John Wiley & Sons, New York.