Industrial applications of molecular simulations (Record no. 15118)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 04356nam a2200325Ia 4500 |
| 001 - CONTROL NUMBER | |
| control field | CRC0KE12998PDF |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | FlBoTFG |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20171224123511.0 |
| 006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS--GENERAL INFORMATION | |
| fixed length control field | m|||||o||d|||||||| |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr|||| |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 120221s2012 fluadf sb 001 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9781439861028 (ebook : PDF) |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | FlBoTFG |
| Transcribing agency | FlBoTFG |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (OCLC) | |
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) | QD480 |
| Local cutter number (OCLC) ; Book number/undivided call number, CALL (RLIN) | .I53 2012 |
| 092 ## - LOCALLY ASSIGNED DEWEY CALL NUMBER (OCLC) | |
| Classification number | 541.220113 |
| Item number | I421 |
| 245 00 - TITLE STATEMENT | |
| Title | Industrial applications of molecular simulations |
| Medium | [electronic resource] / |
| Statement of responsibility, etc | edited by Marc Meunier. |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Place of publication, distribution, etc | Boca Raton : |
| Name of publisher, distributor, etc | CRC Press, |
| Date of publication, distribution, etc | 2012. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | xxiv, 381 p., [16] p. of plates : |
| Other physical details | ill. (some col.). |
| 504 ## - BIBLIOGRAPHY, ETC. NOTE | |
| Bibliography, etc | Includes bibliographical references and index. |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | 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 -- |
| 505 8# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | ch. 12. Density functional theory computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis / Margaritha Jordaan and H.C. Manie Vosloo -- ch. 13. Empirical molecular modeling of suspension stabilization with polysorbate 80 / Jamie T. Konkel and Allan S. Myerson -- ch. 14. Multiscale modeling of the adsorption interaction between model bitumen compounds and zeolite nanoparticles in gas and liquid phases / Stanislav R. Stoyanov, Sergey Gusarov, and Andriy Kovalenko -- ch. 15. Reactive molecular dynamics force field for the dissociation of light hydrocarbons on Ni(111) / Bin Liu ... [et al.] -- ch. 16. Molecular dynamics simulations for drug dosage form development : thermal and solubility characteristics for hot-melt extrusion / Martin Maus ... [et al.] -- ch. 17. Cobalt complex based on cyclam for reversible binding of nitric oxide / Olivier Siri ... [et al.] -- ch. 18. Design of highly selective industrial performance chemicals : a molecular modeling approach / Beena Rai and Pradip -- ch. 19. Density functional theory calculations of 11B NMR parameters in crystalline borates / Sabyasachi Sen -- ch. 20. Study of synthesis gas conversion to methane and methanol over an Mo6P3 cluster using density functional theory / Sharif F. Zaman and Kevin J. Smith -- ch. 21. Glass simulations in the nuclear industry / Shyam Vyas, Scott L. Owens, and Mark Bankhead -- ch. 22. Molecular simulations of in-plane stiffness and shear modulus of double-walled carbon nanotubes / Abraham Q. Wang. |
| 530 ## - ADDITIONAL PHYSICAL FORM AVAILABLE NOTE | |
| Additional physical form available note | Also available in print edition. |
| 538 ## - SYSTEM DETAILS NOTE | |
| System details note | Mode of access: World Wide Web. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Molecules |
| General subdivision | Models |
| -- | Industrial applications. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry, Physical and theoretical. |
| 655 #7 - INDEX TERM--GENRE/FORM | |
| Genre/form data or focus term | Electronic books. |
| Source of term | lcsh |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Meunier, Marc. |
| 776 1# - ADDITIONAL PHYSICAL FORM ENTRY | |
| International Standard Book Number | 9781439861011 (alk. paper) |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | http://marc.crcnetbase.com/isbn/9781439861028 |
| Electronic format type | application/PDF |
| Public note | Distributed by publisher. Purchase or institutional license may be required for access. |
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