Atomic properties of selected biomolecules. Part 1. The interpretation of atomic integration errors

Canadian Journal of Chemistry

Volumn 78, Issue 4, 2000, Pages 415-426

  Aicken, Fiona M ^a   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Amino acids; Atomic properties; Atoms in molecules; Electron density; Topology

Indexed keywords

ANALYTICAL ERROR; ARTICLE; ATOMIC PARTICLE; CALCULATION; MATHEMATICAL ANALYSIS; MOLECULE; THEORY;

EID: 0034122243     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v00-026     Document Type: Article

References (24)

1. 1. R.F.W. Bader. Atoms in molecules: a quantum theory. Clarendon Press, Oxford. 1990.
2. 2. P.L.A. Popelier. Atoms in molecules. An introduction. Pearson Education, Harlow. 1999.
3. 3. E. Kapuy, C. Kozmutza, and R. Daudel. Theor. Chim. Acta, 56, 259 (1980).
4. 4. R.E. Christoffersen. Adv. Quant. Chem. 6, 333 (1972).
5. 5. R.F.W. Bader, P.L.A. Popelier, and T.A. Keith. Angew. Chem. Int. Ed. Engl. 33, 620 (1994).
6. 6. R.F.W. Bader, S. Srebrenik, and T.T. Nguyen-Dang. J. Chem. Phys. 68, 3680 (1978).
7. 7. K.B. Wiberg and P.R. Rablen. J. Comput. Chem. 14, 1504 (1993).
8. 8. P.L.A. Popelier and R.F.W. Bader. J. Phys. Chem. 98, 4473 (1994).
9. 9. T. Koritsanszky, R. Flaig, D. Zobel, H.G. Krane, W. Morgenroth, and P. Luger. Science (Washington, D.C.), 279, 356 (1998).
10. 10. F.W. Biegler-König, T.T. Nguyen-Dang, Y. Tal, R.F.W. Bader, and A.J. Duke. J. Phys. B: At. Mol. Opt. Phys. 14, 2739 (1981).
11. 11. C.M. Breneman, T.R. Thompson, M. Rhem, and M. Dung. Comput. Chem. 19, 161 (1995).
12. 12. C.M. Breneman and M. Rhem. J. Comput. Chem. 18, 182 (1997).
13. 13. S.E. O'Brien and P.L.A. Popelier. Can. J. Chem. 77, 28 (1999).
14. 14. P.L.A. Popelier, F.M. Aicken, and S.E. O'Brien. Specialist periodical report, R. Soc. Chem. 2000, to appear in June.
15. 15. A.J. Stone and R.J.A. Tough. Chem. Phys. Lett. 110, 123 (1984).
16. 16. K.E. Laidig. J. Phys. Chem. 97, 12760 (1993).
17. 17. S.L. Price, A.J. Stone, and M. Alderton. Mol. Phys. 52, 987 (1984).
18. 18. R.F.W. Bader and H.J.T. Preston. Int. J. Quantum Chem. 3, 327 (1969).
19. 19. R.F.W. Bader. Atoms in molecules: a quantum theory. Clarendon Press, Oxford. 1990. p. 147.
20. 20. W.H. Press, B.P. Flannery, S.A. Teucholsky, and W.T. Vetterling. Numerical Recipes. 2nd ed. Cambridge University Press, Cambridge. 1992.
21. 21. J.M. Perez-Jorda, A.D. Becke, and E. San-Fabian. J. Chem. Phys. 100, 6520 (1994).
22. 22. A.M. Grana and R.A. Mosquera. J. Chem. Phys. 1999, 6606 (1999).
23. 23. P.L.A. Popelier. Comput. Phys. Commun. 108, 180 (1998).
24. 24. P.L.A. Popelier. Mol. Phys. 87, 1169 (1996).