Rendering of quantum topological atoms and bonds

Journal of Molecular Graphics and Modelling

Volumn 24, Issue 2, 2005, Pages 111-120

  Rafat, M ^a   Devereux, M ^a   Popelier, P L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Atoms; Atoms in molecules; Bonds; Electron density; Graphical user interface; Interatomic surface; Quantum chemical topology

Indexed keywords

ALGORITHMS; CHEMICAL BONDS; ENERGY GAP; GRAPHICAL USER INTERFACES;

INTERATOMIC SURFACES; QUANTUM CHEMICAL TOPOLOGY; VAN DER WAALS COMPLEXES;

QUANTUM THEORY;

ALGORITHM; ATOM; ATOMIC PARTICLE; CHEMICAL BOND; COMPUTER GRAPHICS; COMPUTER INTERFACE; COMPUTER PROGRAM; CONFERENCE PAPER; DENSITY; DIPOLE; ELECTRON; MOLECULE; PRIORITY JOURNAL; QUANTUM CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY; THEORETICAL STUDY;

ADAMANTANE; ALGORITHMS; BOROHYDRIDES; COMPUTER GRAPHICS; FERROUS COMPOUNDS; MAGNESIUM; MODELS, CHEMICAL; MODELS, MOLECULAR; NUCLEOTIDES; QUANTUM THEORY; SURFACE PROPERTIES; TUFTSIN; WATER;

EID: 25444475238     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.05.004     Document Type: Conference Paper

References (36)

1. P.L.A. Popelier D.J. Wales Structure and Bonding. Intermolecular Forces and Clusters 2005 Springer Heidelberg, Germany
2. B.T. Sutcliffe Int. J. Quant. Chem. 58 1996 645 655
3. B.T. Sutcliffe Int. J. Quant. Chem. 90 2002 66 79
4. R.G. Woolley J. Am. Chem. Soc. 100 1978 1073 1078
5. P.L.A. Popelier, M. Devereux, and M. Rafat Acta Cryst. A60 2004 427 433
6. R.F.W. Bader Atoms in Molecules. A Quantum Theory 1990 Oxford University Press Oxford, GB
7. P.L.A. Popelier Scientific Computing World 1999 26 28
8. R.F.W. Bader P. van R. Schleyer Encyclopaedia of Computational Chemistry, vol. 1 1998 Wiley Chichester, GB
9. P.L.A. Popelier Atoms in Molecules. An Introduction 2000 Pearson London, Great Britain
10. P.L.A. Popelier, and P.J. Smith A. Hinchliffe Chemical Modelling: Applications and Theory, vol. 2 2002 Royal Society of Chemistry Specialist Periodical Report 391 448 (Chapter 8)
11. P.L.A. Popelier, F.M. Aicken, and S.E. O'Brien A. Hinchliffe Chemical Modelling: Applications and Theory, vol. 1 2000 Royal Society of Chemistry Specialist Periodical Report 143 198 (Chapter 3)
12. R.F.W. Bader Phys. Rev. B 49 1994 13348 13356
13. P.J. MacDougall, and C.E. Henze Theor. Chem. Acc. 105 2001 345 353
14. M. Kohout Chemical Bonding Analysis in Direct Space 2002 http://www.cpfs.mpg.de/ELF
15. M. Kohout Programs DGrid and Basin 2005 http://www.scm.com/News/DGrid. html
16. N. Malcolm, R.J. Gillespie, and P.L.A. Popelier Dalton Trans. 2002 3333 3341
17. B. Silvi, and A. Savin Nature (London) 371 1994 683 686
18. B. Silvi, and C. Gatti J. Phys. Chem. A 104 2000 947 953
19. C. Gatti, A. Volkov, Program TOPXD, 2001, http://harker.chem.buffalo.edu/ public/topxd.
20. V. Luana, Program TESSEL 2.0, 1996, http://web.uniovi.es/qcg/tessel/ tessel.html.
21. R.B. Corey, and L. Pauling Rev. Sci. Instrum. 24 1953 621
22. M.L. Connolly Science 221 1983 709
23. P.L.A. Popelier, and F.M. Aicken J. Am. Chem. Soc. 125 2003 1284 1292
24. A.M. Pendas, V. Luana, L. Pueyo, E. Francisco, and P. Mori-Sanchez J. Chem. Phys. 117 2002 1017 1023
25. A.M. Pendas, and V. Luana J. Chem. Phys. 119 2003 7643 7650
26. P.L.A. Popelier Can. J. Chem. 74 1996 829 838
27. P.D. Walker, and P.G. Mezey J. Am. Chem. Soc. 116 1994 12022 12032
28. F.W. Biegler-Koenig, R.F.W. Bader, and T.H. Tang J. Comp. Chem. 3 1982 317 328
29. P.L.A. Popelier Comp. Phys. Commun. 108 1998 180 190
30. N.O.J. Malcolm, and P.L.A. Popelier J. Comput. Chem. 24 2003 1276 1282
31. P.L. George, F. Hecht, and E. Saltel Comp. Meth. Appl. Mech. Eng. 92 1991 269 288
32. N. Amenta, and M. Bern Discrete Comput. Geom. 22 1999 481 504
33. S.W. Sloan Comp. Struct. 47 1993 441 450
34. P.L. Chew ACM 87 1987 215 222
35. C.F. Matta, J. Hernandez-Trujillo, T.-H. Tang, and R.F.W. Bader Chem. Eur. J. 9 2003 1940 1951
36. S.D. O'Connor, P.E. Smith, F. Al-Obeidi, and B.M. Pettitt J. Med. Chem. 35 1992 2870 2881