عنوان

Industrial applications of molecular simulations

1439861021

9781439861028

b549645

Industrial applications of molecular simulations

[Book]

edited by Marc Meunier.

Boca Raton, FL

CRC Press

[2016?] ©2012

: illustrations

Originally published: 2012.

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.

Chemistry, Physical and theoretical.

Molecules -- Models -- Industrial applications.

SCIENCE -- Chemistry -- Computational & Molecular Modeling.

edited by Marc Meunier.

Marc Meunier

[Book]

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