Atoms in crystals - From experimental charge densities

Acta Crystallographica Section A: Foundations of Crystallography

Volumn 56, Issue 1, 2000, Pages 24-28

  Flensburg, Claus ^a   Madsen, Dennis ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

MALEIC ACID DERIVATIVE; METHYLAMMONIUM; METHYLAMMONIUM HYDROGEN MALEATE; METHYLAMMONIUM HYDROGEN SUCCINATE MONOHYDRATE; SUCCINIC ACID DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; ATOMIC PARTICLE; CRYSTAL STRUCTURE; DENSITY; ELECTRON TRANSPORT; MOLECULAR MODEL; QUANTUM THEORY; STRUCTURE ANALYSIS;

EID: 0034492542     PISSN: 01087673     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108767399011009     Document Type: Article

References (31)

1. Bader, R. F. W. (1990). Atoms in Molecules: a Quantum Theory. Oxford: Clarendon Press.
2. Bianchi, R., Gatti, C., Adovasio, V. & Nardelli, M. (1996). Acta Cryst. B52, 471-478.
3. Biegler-König, F. W., Bader, R. F. W. & Tang, T.-H. (1982). J. Comput. Chem. 3, 317-328.
4. Espinosa, E., Lecomte, C., Molins, E., Veintemillas, S., Coussin, A. & Paulus, W. (1996). Acta Cryst. B52, 519-534.
5. Flensburg, C. & Gatti, C. (1997). American Crystallographic Meeting, St Louis, MO, USA.
6. Flensburg, C. & Gatti, C. (1999). In preparation.
7. Flensburg, C., Larsen, S. & Stewart, R. F. (1995). J. Phys. Chem. 99, 10130-10141.
8. Gatti, C., Saunders, V. R. & Roetti, C. (1994). J. Chem. Phys. 101, 10686-10696.
9. Hirshfeld, F. L. (1977). Theor. Chim. Acta, 44, 128-139.
10. Howard, S. T., Hursthouse, M. B., Lehmann, C. W. & Poyner, E. A. (1995). Acta Cryst. B51, 328-337.
11. Johnson, C. K. (1976). ORTEP-II. A Program for Plotting Thermal Ellipsoids. Tech. Rep. ORNL-5138. Oak Ridge National Laboratory, Tennessee, USA.
12. Keith, T. A. (1993). PhD thesis, McMaster University, Ontario, Canada.
13. Koritsánszky, T., Flaig, R., Zobel, D., Krane, H.-G., Morgenroth, W. & Luger, P. (1998). Science, 279, 356-358.
14. Madsen, D., Flensburg, C. & Larsen, S. (1998). J. Phys. Chem. A102, 2177-2188.
15. Madsen, G. K. H., Iversen, B. B., Larsen, F. K., Kapon, M., Reisner, G. M. & Herbstein, F. H. (1998). J. Am. Chem. Soc. 120, 10040-10045.
16. Meister, J. & Schwarz, W. H. E. (1994). J. Phys. Chem. 98, 8245-8252.
17. Merritt, E. A. & Bacon, D. J. (1997). Methods Enzymol. B277, 505-524.
18. Mulliken, R. S. (1955). J. Chem. Phys. 23, 1833-1840.
19. Popelier, P. L. A. (1994). Theor. Chim. Acta, 87, 465-476.
20. Popelier, P. L. A. (1998). Comput. Phys. Commun. 108, 180-190.
21. Press, W. H., Flannery, B. P., Teukolsky, S. A. & Vetterling, W. T. (1988). Numerical Recipes: the Art of Scientific Computing. Cambridge University Press.
22. Roversi, P., Barzahgi, M., Merati, F. & Destro, R. (1996). Can. J. Chem. 74, 1145-1161.
23. Spackman, M. A. (1992). Chem. Rev. 92, 1769-1797.
24. Spackman, M. A. & Byrom, P. G. (1996). Acta Cryst. B52, 1023-1035.
25. Stefanov, B. B. & Cioslowski, J. (1995). J. Comput. Chem. 16, 1394-1404.
26. Stewart, R. F. (1976). Acta Cryst. A32, 565-574.
27. Stewart, R. F. (1982). God. Jugosl. Cent. Kristalogr. 17, 1-24.
28. Stewart, R. F. (1991). The Application of Charge Density Research to Chemistry and Drug Design, edited by G. A. Jeffrey & J. F. Piniella, pp. 63-101. New York: Plenum Press.
29. Stewart, R. F., Spackman, M. A. & Flensburg, C. (1998). VALRAY98 Users Manual. Carnegie Mellon University, Pittsburgh, USA, and University of Copenhagen, Denmark.
30. Tsirelson, V. G., Zou, P. F., Tang, T.-H. & Bader, R. F. W. (1995). Acta Cryst. A51, 143-153.
31. Zou, P. F. & Bader, R. F. W. (1994). Acta Cryst. A50, 714-725.