AM1* parameters for gold

Journal of Molecular Modeling

Volumn 16, Issue 5, 2010, Pages 1029-1038

  Kayi, Hakan ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

AM1*; Gold parameters; NDDO; Semiempirical MO theory

Indexed keywords

GOLD;

AM1; ARTICLE; CONTROLLED STUDY; DIPOLE; GEOMETRY; HEAT OF FORMATION; IONIZATION; PARAMETERS OF MEASUREMENT AND ANALYSIS; PRIORITY JOURNAL; TEMPERATURE SENSITIVITY; CHEMISTRY;

GOLD;

EID: 77953928731     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0613-z     Document Type: Article

References (40)

1. Winget P, Horn AHC, Selçuki C, Martin B, Clark T (2003) J Mol Model 9:408-414.
2. Winget P, Clark T (2005) J Mol Model 11:439-456.
3. Kayi H, Clark T (2007) J Mol Model 13:965-979.
4. Kayi H, Clark T (2009) J Mol Model 15:295-308.
5. Kayi H, Clark T (2009) J Mol Model 15:1253-1269.
6. Kayi H, Clark T (2009) J Mol Model 15: in press (online first, doi:10.1007/s00894-009-0503-4).
7. Kayi H, Clark T (2009) J Mol Model 15: in press (online first, doi:10.1007/s00894-009-0614-y).
8. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902-3909.
9. Voityuk AA, Rösch N (2000) J Phys Chem A 104:4089-4094.
10. Dewar MJS, Thiel W (1977) J Am Chem Soc 99(15):4899-4907.
11. Thiel W (1998) In: PvR S, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 1599.
12. Stewart JJP (1989) J Comp Chem 10:209-220.
13. Stewart JJP (1989) J Comp Chem 10:221-264.
14. Stewart JJP (1998) In: PvR S, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 2080.
15. Daniel MC, Astruc D (2004) Chem Rev 104:293-346.
16. Shubina TE, Hartnig C, Koper MTM (2004) Phys Chem Chem Phys 6:4215-4221.
17. Winget P, Clark T (2004) J Comp Chem 25:725-733.
18. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03. Gaussian, Wallingford, CT.
19. Dunning TH Jr, Hay PJ (1976) In: Schaefer HF III (ed) Modern theoretical chemistry, vol 3. Plenum, New York, pp 1-28.
20. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):270-283.
21. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):284-298.
22. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):299-310.
23. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265-3269.
24. Becke AD (1988) Phys Rev A 38:3098.
25. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785.
26. Becke AD (1993) J Chem Phys 98:5648-5652.
27. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, (http://webbook.nist.gov/), Linstrom P, Mallard W, National Institute of Standards and Technology: Gaithersburg MD, 20899, 2003.
28. Stewart JJP, http://openmopac.net/files.html.
29. Cambridge Structural Database, Version 5.28 (2007) Cambridge Crystallographic Data Centre, Cambridge, UK.
30. Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2008) Computer-Chemie- Centrum. Universität Erlangen-Nürnberg, Erlangen.
31. Stewart JJP (2007) MOPAC2007, Stewart Computational Chemistry, Colorado Springs, CO, http://OpenMOPAC.net.
32. Stewart JJP (2007) J Mol Model 13:1173-1213.
33. Häkkinen H, Landman U (2000) Phys Rev B62:R2287-R2290.
34. Gruene P, Rayner DM, Redlich B, Meer AFG, Lyon JT, Meijer G, Fielicke A (2008) Science 321:674-676.
35. Wang J, Wang G, Zhao J (2002) Phys Rev B66:0354181-0354186.
36. Botana J, Pereiro M, Baldomir D, Arias JE (2009) Theor Chem Account 122:297-304.
37. St-Amant A, Salahub DR (1990) Chem Phys Lett 169:387-392.
38. Olson RM, Gordon MS (2007) J Chem Phys 126:2143101-2143106.
39. Møller C, Plesset MS (1934) Phys Rev 46:618-622.
40. Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910-1918.