A comparative study of isodensity surfaces using ab initio and ASA density functions

Journal of Molecular Graphics and Modelling

Volumn 16, Issue 4-6, 1998, Pages 190-196

  Gironés, Xavier ^a   Amat, Lluís ^a   Carbó Dorca, Ramon ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Ab initio densities; Atomic shell approximation densities; Marching cubes algorithm; Molecular quantum similarity measures; Promolecular densities

Indexed keywords

ALCOHOL; ALLYL ALCOHOL; BENZENE; GLYCINE; METHANOL; WATER;

ALGORITHM; ARTICLE; DENSITY; IMAGE ANALYSIS; MEASUREMENT; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

ALGORITHMS; BENZENE; COMPUTER GRAPHICS; ELECTRONS; ETHANOL; GLYCINE; METHANOL; PROPANOLS; QUANTUM THEORY; WATER;

EID: 0032232493     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(99)00009-1     Document Type: Article

References (22)

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15. 15 ASA coefficients and exponents for an assorted sample of atoms can be seen and downloaded from the WWW site: http://iqc.udg.es/cat/similarity/ASA/funcset.html
16. 16 Mezey, P.G. Shape in Chemistry. VCH Publishers, New York, 1993
17. 17 Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Keith, T., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Cioslowski, J., Stefanov, B.B., Nanayakkara, A., Challacombe, M., Peng, C.Y., Ayala, P.Y., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defrees, D.J., Baker, J., Stewart, J.P., Head-Gordon, M., Gonzalez, C., and Pople, J.A. Gaussian-94, revision E.2. Gaussian, Inc., Pittsburgh, Pennsylvania, 1995
18. 18 A Fortran 90 procedure for the MCA can be seen and downloaded from the WWW site: http://iqc.udg.es/cat/ similarity/ASA/mca.html
19. 19 GiD, Geometry and Data, a pre/postprocessor graphical interface. An academic version can be downloaded at the WWW site: http://gatxan.upc.es. International Center for Numerical Methods in Engineering (CIMNE), 1998, Barcelona, e-mail: cimne@ctseccpb.upc.es
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21. 21 Watt, A., and Watt, M. Advanced Animation and Rendering Techniques. Addison-Wesley, Reading, Massachusetts, 1992
22. WWW sites with more information about the marching cubes algorithm: (a) http://exaflop.org/docs/ marchcubes; (b) http://panda.uchc.edu/htbit/indiv/ software_docs/marching_cubes.html