High multiplicity states in disordered carbon systems: Ab initio and semiempirical study

Chemical Physics

Volumn 368, Issue 1-2, 2010, Pages 83-86

  Khavryuchenko, Volodymyr D ^a   Khavryuchenko, Oleksiy V ^b   Lisnyak, Vladyslav V ^b  

^a the National Academy of Sciences of Ukraine   (Ukraine)

^b TARAS SHEVCHENKO NATIONAL UNIVERSITY OF KYIV   (Ukraine)

Author keywords

Ab initio; Carbon; Computer simulation; Disordered systems; Semiempirical methods

Indexed keywords

EID: 76049086685     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.12.022     Document Type: Article

References (22)

1. Marsh H., and Rodríguez-Reinoso F. Activated Carbon (2006), Elsevier, London
2. In: Cataldo F. (Ed). Polyynes: Synthesis, Properties, and Applications (2006), CRC Press, Boca Raton
3. Harris P.J.F. In: Buschow K.H.J., Cahn R.W., Flemings M.C., Ilschner B., Kramer E.J., and Mahajan S. (Eds). The Encyclopedia of Materials: Science and Technology vol. 6 (2001), Elsevier, Amsterdam, New York 6197
4. Ergun S. Carbon 6 (1968) 141
5. Khavryuchenko V.D., Tarasenko Y.A., Strelko V.V., Khavryuchenko O.V., and Lisnyak V.V. Int. J. Mod. Phys. B 21 (2007) 4507
6. Bendikov M., Duong H.M., Starkey K., Houk K.N., Carter E.A., and Wudl F. J. Am. Chem. Soc. 126 (2004) 7416 erratum: J. Am. Chem. Soc. 126 (2004) 10493
7. Poater J., Bofill J.M., Alemany P., and Sola M. J. Phys. Chem. A 109 (2005) 10629
8. Khavryuchenko V.D., Khavryuchenko O.V., Tarasenko Y.A., and Lisnyak V.V. Chem. Phys. 352 (2008) 231
9. V.D. Khavryuchenko, O.V. Khavryuchenko, Yu.A. Tarasenko, A. Shkilnyy, D. Stratiichuk, V.V. Lisnyak, Int. J. Mod. Phys. B, in press.
10. J.W. Neely, US Patent No. 4040,990, 1977
11. H. Von Blucher, E. De Ruiter, US Patent No. 5977,016, 1999.
12. Puziy A.M. Langmuir 11 (1995) 543
13. Stewart J.J.P. J. Comput. Chem. 10 (1989) 209
14. Stewart J.J.P. J. Comput. Chem. 10 (1989) 221
15. Khavryutchenko V. Eurasian ChemTech. J. 6 (2004) 157
16. Khavryutchenko A.V., and Khavryutchenko V.D. Z. Naturforsch. A 60 (2005) 41
17. Schmidt M.W., Baldridge K.K., Boatz J.A., Elbert S.T., Gordon M.S., Jensen J.H., Koseki S., Matsunaga N., Nguyen K.A., Su S., Windus T.L., Dupuis M., and Montgomery Jr. J.A. J. Comput. Chem. 14 (1993) 1347
18. A.A. Granovsky, PC GAMESS version 7.1, .
19. Stewart J.J.P. Encycl. Comput. Chem. 3 (1998) 2080
20. Weber W., and Thiel W. Theor. Chem. Acc. 103 (2000) 495
21. Dehareng D., and Dive G. J. Comput. Chem. 21 (2000) 483
22. Poater A., Gallegos Saliner A., Worth A.P., Carbó -Dorca R., Poater J., Solà M., and Cavallo L. J. Comput. Chem. 30 (2009) 275