| Document Type
|
:
|
BL
|
| Record Number
|
:
|
729889
|
| Doc. No
|
:
|
b549645
|
| Main Entry
|
:
|
edited by Marc Meunier.
|
| Title & Author
|
:
|
Industrial applications of molecular simulations\ edited by Marc Meunier.
|
| Publication Statement
|
:
|
Boca Raton, FL: CRC Press, [2016?] ©2012
|
| Page. NO
|
:
|
: illustrations
|
| ISBN
|
:
|
1439861021
|
|
|
:
|
: 9781439861028
|
| Notes
|
:
|
Originally published: 2012.
|
| 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 [and others] --;ch. 11. Structure-property relations between silicon-containing polyimides and their carbon-containing counterparts / Silke Pelzer and Dieter Hofmann.
|
| Subject
|
:
|
Chemistry, Physical and theoretical.
|
| Subject
|
:
|
Molecules -- Models -- Industrial applications.
|
| Subject
|
:
|
SCIENCE -- Chemistry -- Computational Molecular Modeling.
|
| LC Classification
|
:
|
QD480.E358 9999
|
| Added Entry
|
:
|
Marc Meunier
|