Journal of molecular graphics & modelling, 1998-08, Vol.16 (4), p.190-196
1998
Volltextzugriff (PDF)
Details
- Autor(en) / Beteiligte
- Titel
- A comparative study of isodensity surfaces using ab initio and ASA density functions
- Ist Teil von
- Journal of molecular graphics & modelling, 1998-08, Vol.16 (4), p.190-196
- Ort / Verlag
- United States: Elsevier Inc
- Erscheinungsjahr
- 1998
- Quelle
- Access via ScienceDirect (Elsevier)
- Beschreibungen/Notizen
- In this article, we report a visual comparison between several of the available methods for constructing electronic density functions. The density forms studied include ab initio, atomic shell approximation, and promolecular densities. A graphical comparison is made for six different molecules at different levels of density function values. The differences between the various density functions are analysed by considering a molecular quantum self-similarity measure and the required computational time for all molecules at all computation levels is considered.
- Sprache
- Englisch
- Identifikatoren
- ISSN: 1093-3263eISSN: 1873-4243DOI: 10.1016/S1093-3263(98)80003-XTitel-ID: cdi_proquest_miscellaneous_69258855
- Format
- –
- Schlagworte
- ab initio densities, Algorithms, atomic shell approximation densities, Benzene - chemistry, Computer Graphics, Electrons, Ethanol - chemistry, Glycine - chemistry, marching cubes algorithm, Methanol - chemistry, molecular quantum similarity measures, promolecular densities, Propanols - chemistry, Quantum Theory, Water - chemistry