Industrial applications of molecular simulations /
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| Format: | eBook |
| Language: | English |
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Boca Raton, FL :
CRC Press,
[2012]
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| Online Access: | Connect to the full text of this electronic book |
Table of Contents:
- Ch. 1. Theoretical study of the mechanism behind the para-selective nitration of toluene in zeolite H-beta / Amity Andersen, Niranjan Govind, and Lalitha Subramanian
- ch. 2. Computational designing of gradient-type catalytic membrane : application to the conversion of methanol to ethylene / Abhijit Chatterjee and Maya Chatterjee
- ch. 3. Wetting of paracetamol surfaces studied by DMol3-COSMO calculations / Theodora Todorova and Bernard Delley
- ch. 4. Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids / Bela Derecskei and Agnes Derecskei-Kovacs
- ch. 5. Molecular modeling simulations to predict density and solubility parameters of ionic liquids / Bela Derecskei and Agnes Derecskei-Kovacs
- ch. 6. Semiempirical molecular orbital study of freestanding and fullerene-encapsulated mo nanoclusters / James A. Elliott and Yasushi Shibuta
- ch. 7. Using fractional charges for computing Fukui functions in molecular and periodic systems / George Fitzgerald
- ch. 8. Density functional theory study of urea interaction with potassium chloride surfaces / Ajeet Singh and Bishwajit Ganguly
- ch. 9. Barrier properties of small gas molecules in amorphous cis-1,4-polybutadiene estimated by simulation / Patricia Gestoso and Marc Meunier
- ch. 10. On the negative Poisson's ratios and thermal expansion in natrolite / Joseph N. Grima ... [et al.]
- ch. 11. Structure-property relations between silicon-containing polyimides and their carbon-containing counterparts / Silke Pelzer and Dieter Hofmann