Water (H2O)m or benzene (C6H6)n aggregates to solvate the K+?

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

Volumn 7971, Issue , 2013, Pages 1-15

  Faginas Lago, Noelia ^a   Albertí, Margarita ^b   Laganá, Antonio ^a   Lombardi, Andrea ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Benzene water aggregates; DLPOLY software; Empirical potential energy surface; Molecular Dynamics

Indexed keywords

AGGREGATES; BENZENE; MOLECULAR DYNAMICS; MOLECULES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SOLVATION;

EFFECTIVE INTERACTIONS; EMPIRICAL POTENTIALS; INTERMOLECULAR POTENTIALS; SOLVATION SHELL;

AGGLOMERATION;

EID: 84880708363     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: None     Document Type: Article

References (63)

1. [1] Ma, J.C., Dougherty, D.A.: Chem. Rev. 97, 1303 (1997)
2. [2] Bartolomei, M., Pirani, F., Lagana, A., Lombardi, A.: J. Comp. Chem. 33, 1806 (2012)
3. [3] Lombardi, A., Faginas Lago, N., Lagana, A., Pirani, F., Falcinelli, S.: A bond-bond portable approach to intermolecular interactions: Simulations for Nmethylacetamide and carbon dioxide dimers. In: Murgante, B., Gervasi, O., Misra, S., Nedjah, N., Rocha, A.M.A.C., Taniar, D., Apduhan, B.O. (eds.) ICCSA 2012, Part I. LNCS, vol. 7333, pp. 387–400. Springer, Heidelberg (2012)
4. [4] Lombardi, A., Lagana, A., Pirani, F., Faginas Lago, N., Palazzetti, F.: Carbon oxides in gas flows and earth and planetary atmospheres: State-to-state simulations of energy transfer and dissociation reactions. In: Murgante, B., Misra, S., Carlini, M., Torre, C.M., Quang, N.H., Taniar, D., Apduhan, B.O., Gervasi, O. (eds.) ICCSA 2013, Part II. LNCS, vol. 7972, pp. 17–31. Springer, Heidelberg (2013)
5. [5] Basch, H., Stevens, W.J.: Theochem. 338, 1303 (1995)
6. [6] Lee, J.Y., Lee, S.J., Choi, H.S., Cho, S.J., Kim, K.S., Ha, T.K.: Chem. Phys. Lett. 232, 67 (1995)
7. [7] Barreto, P.R.P., Albernaz, A.F., Caspobianco, A., Palazzetti, F., Lombardi, A., Grossi, G., Aquilanti, V.: Comput. Theor. Chem. 990, 56 (2012)
8. [8] Aquilanti, V., Grossi, G., Lombardi, A., Maciel, G.S., Palazzetti, F.: Rendiconti Lincei 22, 125 (2011)
9. [9] Lombardi, A., Palazzetti, F., Maciel, G.S., Aquilanti, V., Sevryuki, M.B.: Int. J. Quantum Chem. 111, 1651 (2011)
10. [10] Lombardi, A., Maciel, G.S., Palazzetti, F., Grossi, G., Aquilanti, V.: J. Vacuum Soc. Japan 53, 645 (2010)
11. [11] Aquilanti, V., Grossi, G., Lombardi, A., Maciel, G.S., Palazzetti, F.: Phys. Scripta 78, 58119 (2008)
12. [12] Falcinelli, S., Rosi, M., Candori, P., Vecchiocattivi, F., Bartocci, A., Lombardi, A., Faginas Lago, N., Pirani, F.: Modeling the intermolecular interactions and characterization of the dynamics of collisional autoionization processes. In: Murgante, B., Misra, S., Carlini, M.T., Nguyen, H.-Q., Taniar, D., Apduhan, B.O., Gervasi, O. (eds.) ICCSA 2013. LNCS, vol. 7971, pp. 69–83. Springer, Heidelberg (2013)
13. [13] Barreto, P.R.P., Palazzetti, F., Grossi, G., Lombardi, A., Maciel, G.S., Vilela, A.F.A.: Int. J. Quantum Chem. 110, 777 (2010)
14. [14] Cabarcos, O.M., Weinheimer, C.J., Lisy, J.M.: J. Chem. Phys. 110, 5151 (1998)
15. [15] Cabarcos, O.M., Weinheimer, C.J., Lisy, J.M.: J. Chem. Phys. 110, 8429 (1999)
16. [16] Morais-Cabral, J., Zhou, Y., MacKinnon, R.: Nature 414, 37 (2001)
17. [17] Alonso, J.L., Antolınez, S., Blanco, S., Lesarri, A., Lopez, J.C., Caminati, W.: J. Am. Chem. Soc. 126, 3244 (2004)
18. [18] Kumpf, R., Dougherty, D.: Science 261, 1708 (1993)
19. [19] Dougherty, D.A.: Science 271, 163 (1996)
20. [20] Tsuzuki, S., Yoshida, M., Uchimaru, T., Mikami, M.: J. Phys. Chem. A 105, 769 (2001)
21. [21] Felder, C., Jiang, H.L., Zhu, W.L., Chen, K.X., Silman, I., Botti, S.A., Sussman, J.L.: J. Phys. Chem. A 105, 1326 (2001)
22. [22] Mecozzi, S., West, A.P., Dougherty, D.: J. Am. Chem. Soc. 118, 2307 (1996)
23. [23] Caldwell, J.W., Kollman, P.A.: J. Am. Chem. Soc. 117, 4177 (1995)
24. [24] Nicholas, J.B., Hay, B.P., Dixon, D.A.: J. Phys. Chem. A 103, 1394 (1999)
25. [25] Quinonero, D., Garau, C., Frontera, A., Ballester, P., Costa, A., Deya, P.: J. Phys. Chem. A 109, 4632 (2005)
26. [26] Albout, A.F., Adamowicz, L.: J. Chem. Phys. 116, 9672 (2002)
27. [27] Vaden, T., Lisy, J.: J. Phys. Chem. A 109, 3880 (2005)
28. [28] Weinheimer, C.J., Lisy, J.M.: Int. J. of Mass Spectr. Ion Processes 159, 197 (1996)
29. [29] Pirani, F., Cappelletti, D., Liuti, G.: Chem. Phys. Lett. 350, 286 (2001)
30. [30] Albertı, M., Castro, A., Lagana, A., Pirani, F., Porrini, M., Cappelletti, D.: Chem. Phys. Lett. 392, 514 (2004)
31. [31] Albertı, M., Castro, A., Lagana, A., Moix, M., Pirani, F., Cappelletti, D., Liuti, G.: J. Phys. Chem. A 109, 2906 (2005)
32. [32] Albertı, M., Aguilar, A., Lucas, J.M., Pirani, F.: Theor. Chem. Acc. 123, 21 (2009)
33. [33] Albertı, M.: J. Phys. Chem. A 114, 2266 (2010)
34. [34] Albertı, M., Aguilar, A., Lucas, J.M., Pirani, F., Cappelletti, D., Coletti, C., Re, N.: J. Phys. Chem. A 110, 9002 (2006)
35. [35] Coletti, C., Re, N.: J. Phys. Chem. A 110, 6563 (2006)
36. [36] Coletti, C., Re, N.: J. Phys. Chem. A 113, 1578 (2009)
37. [37] Albertı, M., Aguilar, A., Lucas, J.M., Pirani, F., Coletti, C., Re, N.: J. Phys. Chem. A 113, 14606 (2009)
38. [38] Albertı, M., Castro, A., Lagana, A., Moix, M., Pirani, F., Cappelletti, D., Liuti, G.: J. Phys. Chem. A 110, 9002 (2005)
39. [39] Pirani, F., Albertı, M., Castro, A., Moix, M., Cappelletti, D.: Chem. Phys. Lett. 394, 37 (2004)
40. [40] Pirani, P., Brizi, S., Roncaratti, L., Casavecchia, P., Cappelletti, D., Vecchiocattivi, F.: Phys. Chem. Chem. Phys. 10, 5489 (2008)
41. [41] Lombardi, A., Palazzetti, F.: Journal of Molecular Structure: THEOCHEM 22, 852 (2008)
42. [42] Albertı, M., Aguilar, A., Cappelletti, D., Lagana, A., Pirani, F.: Int. J. of Mass. Spectr. 280, 50 (2009)
43. [43] Cambi, R., Cappelletti, D., Liuti, G., Pirani, F.: J. Chem. Phys. 95, 1852 (1991)
44. [44] Barreto, P.R.P., Albernaz, A.F., Palazzetti, F., Lombardi, A., Grossi, G., Aquilanti, V.: Phys. Scripta 84, 028111 (2011)
45. [45] Palazzetti, F., Munusamy, E., Lombardi, A., Grossi, G., Aquilanti, V.: Int. J. Quantum Chem. 111, 318 (2011)
46. [46] Maciel, G.S., Barreto, P.R.P., Palazzetti, F., Lombardi, A., Aquilanti, V.: J. Chem. Phys. 129, 164302 (2008)
47. [47] Barreto, P.R.P., Vilela, A.F.A., Lombardi, A., Maciel, G.S., Palazzetti, F., Aquilanti, V.: Phys. Chem. A 111, 12754 (2007)
48. [48] Capitelli, M., Cappelletti, D., Colonna, G., Gorse, C., Laricchiuta, A., Liuti, G., Longo, S., Pirani, F.: Chem. Phys. 338, 62 (2007)
49. [49] Ewig, C.S., Waldman, M., Maple, J.R.: J. Phys. Chem. 106, 326 (2002)
50. [50] Gavezzotti, A.: J. Phys. Chem. 107, 2344 (2003)
51. [51] Albertı, M., Aguilar, A., Bartolomei, M., Cappelletti, D., Lagana, A., Lucas, J., Pirani, F.: Phys. Script. 78, 058108 (2008)
52. Computational Chemistry Comparison and Benchmark DataBase, http://cccbdb.nist.gov/
53. [53] Paolantoni, M., Faginas Lago, N., Albertı, M., Lagana, A.: J. Phys. Chem. A 113(52), 15100 (2009)
54. [54] Albertı, M., Faginas Lago, N., Pirani, F.: Chem. Phys. 399, 232 (2012)
55. [55] Vaden, T., Weinheimer, C., Lisy, J.: J. Chem. Phys. 121, 3102 (2004)
56. [56] Vaden, T., Lisy, J.: J. Chem. Phys. 124, 214315 (2006)
57. Laboratory, S.D., http://www.cse.clrc.ac.uk/ccg/software/DL_POLY/index.shtml
58. [58] Allen, M.P., Tildesley, D.J.: Computer Simulation of Liquids. Clarendon Press, Oxford (1998)
59. [59] Albertı, M., Aguilar, A., Lucas, J.M., Lagana, A., Pirani, F.: J. Phys. Chem. A 111, 1780 (2007)
60. [60] Huarte-Larragana, F., Aguilar, A., Lucas, J.M., Albertı, M.: J. Phys. Chem. A 111, 8072 (2007)
61. [61] Albertı, M., Faginas Lago, N.: J. Phys. Chem. A 116, 3094 (2012)
62. [62] Suzuki, S., Green, P., Bumgarner, R., Dasgupta, S., Godard III, W., Blake, G.: Science 257, 942 (1992)
63. [63] Albertı, M., Faginas Lago, N., Pirani, F.: The Journal of Physical Chemistry A 115, 10871–10879 (2011)