AM1* parameters for copper and zinc

Journal of Molecular Modeling

Volumn 13, Issue 9, 2007, Pages 965-979

  Kayi, Hakan ^a   Clark, Timothy ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

AM1*; Copper parameters; Semiempirical MO theory; Zinc parameters

Indexed keywords

ALUMINUM; CARBON; CHLORIDE; COPPER; HYDROGEN; IRON; MOLYBDENUM; NITROGEN; OXYGEN; PHOSPHORUS; SILICON; SULFUR; TITANIUM; ZINC; ZIRCONIUM;

ANALYTICAL ERROR; ARTICLE; CHEMICAL REACTION; COMPUTER PROGRAM; CONTROLLED STUDY; DIPOLE; ELECTRON; EMPIRICISM; GEOMETRY; IONIZATION; MATHEMATICAL COMPUTING; MOLECULAR MODEL; NORMAL DISTRIBUTION; PARAMETRIC TEST; PRIORITY JOURNAL; CHEMICAL MODEL; CHEMISTRY; HEAT; PHYSICAL CHEMISTRY;

CHEMISTRY, PHYSICAL; COPPER; ELECTRONS; HEAT; MODELS, CHEMICAL; ZINC;

EID: 34547632383     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0214-7     Document Type: Article

References (48)

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. Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP (1985) J Am Chem Soc 107:3902-3909
4. Voityuk AA, Rösch N (2000) J Phys Chem A 104:4089-4094
5. Dewar MJS, Thiel W (1977) J Am Chem Soc 99(15):4899-4907
6. Thiel W (1998) In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 1599
7. Stewart JJP (1989) J Comp Chem 10:209-220
8. Stewart JJP (1989) J Comp Chem 10:221-264
9. Stewart JJP (1998) In: Schleyer PvR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF III, Schreiner PR (eds) Encyclopedia of computational chemistry. Wiley, Chichester, p 2080
10. Linder MC (2002) In: Massaro EJ (ed) Handbook of copper pharmacology and toxicology. Humana Press Inc., Totowa, N. J, pp 3-32
11. Schürer G, Clark T, van Eldik R (2006) In: Rappoport Z, Marek I (eds) The chemistry of organozinc compounds. Wiley Interscience, Chichester, pp 1-30
12. Bremner I, Beattie JH (1995) Proc Nutrition Soc 54:489-499
13. Dewar MJS, Merz KM Jr (1986) Organometallics 5:1494-1496
14. Voityuk AA, Bliznyuk AA (1987) Zhurnal Strukturnoi Khimii 28:20-24
15. Thiel W, Voityuk AA (1996) J Phys Chem 100:616-626
16. Dewar MJS, Merz KM Jr (1988) Organometallics 7:522-524
17. Brothers EN, Suarez D, Deerfield DW II, Merz KM Jr (2004) J Comp Chem 25:1677-1692
18. See, for instance, Nam K, Cui Q, Gao J, York DM (2007) J Chem Theory Comput 3:486-504
19. Tejero I, Gonzáalez-Lafont À. Lluch JM (2007) J Comput Chem 28:997-1005
20. McNamara JP, Sundararajan M, Hillier IH, Ge J, Campbell A, Morgado C (2006) J Comput Chem 27:1307-1323
21. Winget P, Clark T (2004) J Comp Chem 25:725-733
22. 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
23. Lide DR (2005) CRC handbook of chemistry and physics, 87th edn. Taylor and Francis CRC Press, Boca Raton, Florida
24. Hildenbrand DJ (1968) J Chem Phys 48:2457-2459
25. Gaussian 03, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, 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, Inc., Wallingford CT
26. Dunning TH Jr, Hay PJ (1976) In: Schaefer HF III (ed) Modern theoretical chemistry, vol 3. Plenum, New York, pp 1-28
27. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):270-283
28. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):284-298
29. Hay PJ, Wadt WR (1985) J Chem Phys 82(1):299-310
30. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265-3269
31. Becke AD (1988) Phys Rev A 38:3098
32. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
33. Becke AD (1993) J Chem Phys 98:5648-5652
34. Cizek J (1969) Adv Chem Phys 14:35-89
35. Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910-1918
36. Scuseria GE, Janssen CL, Schaefer HF III (1988) J Chem Phys 89:7382-7387
37. Scuseria GE, Schaefer HF III (1989) J Chem Phys 90:3700-3703
38. McLean AD, Chandler GS (1980) J Chem Phys 72:5639-5648
39. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650-654
40. Wachters AJH (1970) J Chem Phys 52:1033-1036
41. Hay PJ (1977) J Chem Phys 66:4377-4384
42. Raghavachari K, Trucks GW (1989) J Chem Phys 91:1062-1065
43. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PvR (1983) J Comp Chem 4:294-301
44. Cambridge Structural Database, Version 5.28 (2007) Cambridge Crystallographic Data Centre, Cambridge, UK
45. Clark T, Alex A, Beck B, Chandrasekhar J, Gedeck P, Horn AHC, Hutter M, Martin B, Rauhut G, Sauer W, Schindler T, Steinke T (2005) Computer-chemie-centrum. Universität Erlangen-Nürnberg, Erlangen
46. Stewart JJP (2002) FQS Poland, Krakow
47. Stewart JJP, http://www.openmopac.net
48. Heisterberg D (1992) Quatfit, Ohio Supercomputer Center, Columbus, OH