DommiMOE: An implementation of ligand field molecular mechanics in the molecular operating environment

Journal of Computational Chemistry

Volumn 26, Issue 2, 2005, Pages 123-130

  Deeth, Robert J ^a   Fey, Natalie ^a,b   Williams Hubbard, Benjamin ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

FINITE DIFFERENCE METHOD; GRAPHICAL USER INTERFACES; OXIDATION; POTENTIAL ENERGY; TRANSITION METALS; VECTORS;

ANGULAR POTENTIAL; LIGAND FIELD MOLECULAR MECHANICS (LFMM) MODEL; MOLECULAR OPERATING ENVIRONMENT (MOE);

MOLECULAR DYNAMICS;

EID: 12344282163     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20137     Document Type: Article

References (42)

1. Comba, P. Coord Chem Rev 1999, 182, 343.
2. Comba, P.; Okon, N.; Remenyi, R. J Comp Chem 1999, 20, 781.
3. Comba, P. Coord Chem Rev 1999, 186, 81.
4. Hancock, R. D. Analyst 1997, 122, R51.
5. Norrby, P. O.; Brandt, P. Coord Chem Rev 2001, 212, 79.
6. Deeth, R. J. Coord Chem Rev 2001, 212, 11.
7. Allured, V. S.; Kelly, C. M.; Landis, C. R. J Am Chem See 1991, 113, 1.
8. Firman, T. K.; Landis, C. R. J Am Chem Soc 2001, 123, 11728.
9. Landis, C. R.; Cleveland, T.; Firman, T. K. J Am Chem Soc 1998, 120, 2641.
10. Cleveland, T.; Landis, C. R. J Am Chem Soc 1996, 118, 6020.
11. Root, D. M.; Landis, C. R.; Cleveland, T. J Am Chem Soc 1993, 115, 4201.
12. Comba, P.; Hambley, T. W. Molecular Modeling of Inorganic Compounds; VCH: Weinheim, 1995.
13. Deeth, R. J.; Foulis, D. L.; Williams-Hubbard, B. J. Dalton Transact 2003, 20, 3949.
14. Deeth, R. J.; Munslow, I. J.; Paget, V. J. NATO ASI Series 1997, 3/41, 77.
15. Deeth, R. J.; Paget, V. J. J Chem Soc Dalton Transact 1997, 4, 537.
16. Burton, V. J.; Deeth, R. J. J Chem Soc Chem Commun 1995, 5, 573.
17. Burton, V. J.; Deeth, R. J.; Kemp, C. M.; Gilbert, P. J. J Am Chem Soc 1995, 117, 8407.
18. Schaeffer, C. E.; Jorgensen, C. K. Mol Phys 1965, 9, 401.
19. Comba, P.; Hilfenhaus, P.; Nuber, B. Helv Chim Acta 1997, 80, 1831.
20. Comba, P.; Hambley, T. W.; Hitchman, M. A.; Stratemeier, H. Inorg Chem 1995, 34, 3903.
21. Bernhardt, P. V.; Comba, P. Inorg Chem 1993, 32, 2798.
22. Comba, P.; Zimmer, M. Inorg Chem 1994, 33, 5368.
23. Deeth, R. J.; Hitchman, M. A. Inorg Chem 1986, 25, 1225.
24. Woodley, S. M.; Battle, P. D.; Catlow, C. R. A.; Gale, J. D. J Phys Chem B 2001, 105, 6824.
25. Piquemal, J. P.; Williams-Hubbard, B.; Fey, N.; Deeth, R. J.; Gresh, N.; Giessner-Prettre, C. J Comput Chem 2003, 24, 1963.
26. Darhovskii, M. B.; Razumov, M. G.; Pletnev, I. V.; Tchougreeff, A. L. Int J Quantum Chem 2002, 88, 588.
27. Sinitsky, A. V.; Darhovskii, M. B.; Tchougreeff, A. L.; Misurkin, I. A. Int J Quantum Chem 2002, 88, 370.
28. Darkhovskii, M. B.; Pletnev, I. V.; Tchougreeff, A. L. J Comput Chem 2003, 24, 1703.
29. Osguthorpe, D. J. University of Bath, 1988.
30. Deeth, R. J.; Foulis, D. L. Phys Chem Chem Phys 2002, 4, 4292.
31. Bol, J. E.; Buning, C.; Comba, P.; Reedijk, J.; Strohle, M. J Comp Chem 1998, 19, 512.
32. MOE. Chemical Computing Group: Montreal, 2003.
33. Feldman, S. I.; Gay, D. M.; Maimone, M. W.; Scsryer, N. L.; A Fortran-to-C Converter; AT&T Bell: New Jersey, 1990.
34. Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; ROSS, W. S.; Cheatham, T. E.; Debolt, S.; Ferguson, D.; Seibel, G.; Kollman, P. Comput Phys Commun 1995, 91, 1.
35. Cruse, D. A.; Davies, J. E.; Harding, J. H.; Gerloch, M.; Mackey, D. J.; McMeeking, R. F.; Cambridge University, 1980.
36. Soudackov, A. V.; Tchougreeff, A. L.; Misurkin, 1. A. Int J Quant Chem 1996, 57, 663.
37. Lever, A. B. P.; Walker, I. M.; McCarthy, P. J.; Mertes, K. B.; Jircitano, A.; Sheldon, R. Inorg Chem 1983, 22, 2252.
38. Bethe, H. A. Ann Physik 1929, 3, 133.
39. Ballhausen, C. J. Introduction to Ligand Field Theory; McGraw-Hill: New York, 1962.
40. Jaguar, v3.5, Schrodinger, Inc.: Portland, OR, 1998.
41. Allen, F. H. Acta Crystallogr 2002, B58, 380.
42. Lever, A. B. P. Inorganic Electronic Spectroscopy; Elsevier: New York, 1984.