MARC details
| 000 -LEADER |
|---|
| fixed length control field |
04429nam a22004575i 4500 |
| 001 - CONTROL NUMBER |
|---|
| control field |
978-1-4020-5372-6 |
| 003 - CONTROL NUMBER IDENTIFIER |
|---|
| control field |
DE-He213 |
| 005 - DATE AND TIME OF LATEST TRANSACTION |
|---|
| control field |
20251006084520.0 |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION |
|---|
| fixed length control field |
cr nn 008mamaa |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION |
|---|
| fixed length control field |
100301s2007 ne | s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
|---|
| International Standard Book Number |
9781402053726 |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER |
|---|
| International Standard Book Number |
99781402053726 |
| 024 7# - OTHER STANDARD IDENTIFIER |
|---|
| Standard number or code |
10.1007/1-4020-5372-X |
| Source of number or code |
doi |
| 100 1# - MAIN ENTRY--PERSONAL NAME |
|---|
| Personal name |
Sokalski, W. Andrzej. |
| Relator term |
editor. |
| 245 10 - TITLE STATEMENT |
|---|
| Title |
Molecular Materials with Specific Interactions - Modeling and Design |
| Medium |
[electronic resource] / |
| Statement of responsibility, etc. |
edited by W. Andrzej Sokalski. |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE |
|---|
| Place of production, publication, distribution, manufacture |
Dordrecht : |
| Name of producer, publisher, distributor, manufacturer |
Springer Netherlands, |
| Date of production, publication, distribution, manufacture, or copyright notice |
2007. |
| 300 ## - PHYSICAL DESCRIPTION |
|---|
| Extent |
IX, 597 p. |
| Other physical details |
online resource. |
| 336 ## - CONTENT TYPE |
|---|
| Content type term |
text |
| Content type code |
txt |
| Source |
rdacontent |
| 337 ## - MEDIA TYPE |
|---|
| Media type term |
computer |
| Media type code |
c |
| Source |
rdamedia |
| 338 ## - CARRIER TYPE |
|---|
| Carrier type term |
online resource |
| Carrier type code |
cr |
| Source |
rdacarrier |
| 347 ## - DIGITAL FILE CHARACTERISTICS |
|---|
| File type |
text file |
| Encoding format |
PDF |
| Source |
rda |
| 490 1# - SERIES STATEMENT |
|---|
| Series statement |
Challenges and Advances in Computational Chemistry and Physics ; |
| Volume/sequential designation |
4 |
| 505 0# - FORMATTED CONTENTS NOTE |
|---|
| Formatted contents note |
Theory of Intermolecular Forces: an Introductory Account -- Hohenberg-Kohn-Sham Density Functional Theory -- Selected Microscopic and Mezoscopic Modelling Tools and Models - an Overview -- Modeling Chemical Reactions with First-Principle Molecular Dynamics -- Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling -- Computational Determination of the Relative Free Energy of Binding - Application to Alanine Scanning Mutagenesis -- Substrate-Enzyme Interactions from Modeling and Isotope Effects -- From Inhibitors of Lap to Inhibitors of Pal -- Theoretical Studies of the Transition States Along the Reaction Coordinates of [NIFE] Hydrogenase -- Bacteriorhodopsin Energy Landscape: Current Status -- Dimerization and Oligomerization of Rhodopsin and Other G Protein-Coupled Receptors -- Molecular Dynamics Simulations of Hydrogen Adsorption in Finite and Infinite Bundles ofSingle Walled Carbon Nanotubes -- The Remarkable Capacities of (6,0) Carbon and Carbon/Boron/Nitrogen Model Nanotubes for Transmission of Electronic Effects -- Electronic Properties and Fragmentation Dynamics of Organic Species Deposited on Silicon Surfaces -- Recent Advances in Fullerene Deposition on Semiconductor Surfaces -- A Quest for Efficient Methods of Disintegration of Organophosphorus Compounds: Modeling Adsorption and Decomposition Processes. |
| 520 ## - SUMMARY, ETC. |
|---|
| Summary, etc. |
"Molecular Materials with Specific Interactions: Modeling and Design" has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials. One of the first requirements to initiate the molecular modeling of molecular materials is an accurate and realistic description of the electronic structure, intermolecular interactions and chemical reactions at microscopic and macroscopic scale. Therefore the first four chapters contain an extensive introduction into the latest theories of intermolecular interactions, functional density techniques, microscopic and mezoscopic modeling techniques as well as first-principle molecular dynamics. In the following chapters, techniques bridging microscopic and mezoscopic modeling scales are presented. The authors then illustrate various successful applications of molecular design of new materials, drugs, biocatalysts, etc. before presenting challenging topics in molecular materials design. This book is an excellent source of information for professionals involved in research in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It will benefit graduates, as well as undergraduate students exposed to the above research areas. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
CHEMISTRY. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
ANALYTICAL BIOCHEMISTRY. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
NANOTECHNOLOGY. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
CHEMISTRY. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
MATERIALS SCIENCE. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
COMPUTER APPLICATIONS IN CHEMISTRY. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
ANALYTICAL CHEMISTRY. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM |
|---|
| Topical term or geographic name entry element |
NANOTECHNOLOGY. |
| 710 2# - ADDED ENTRY--CORPORATE NAME |
|---|
| Corporate name or jurisdiction name as entry element |
SpringerLink (Online service) |
| 773 0# - HOST ITEM ENTRY |
|---|
| Title |
Springer eBooks |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY |
|---|
| Relationship information |
Printed edition: |
| International Standard Book Number |
9781402053719 |
| 830 #0 - SERIES ADDED ENTRY--UNIFORM TITLE |
|---|
| Uniform title |
Challenges and Advances in Computational Chemistry and Physics ; |
| Volume/sequential designation |
4 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS |
|---|
| Uniform Resource Identifier |
<a href="http://dx.doi.org/10.1007/1-4020-5372-X">http://dx.doi.org/10.1007/1-4020-5372-X</a> |
| Public note |
Ver el texto completo en las instalaciones del CICY |
| 912 ## - |
|---|
| -- |
ZDB-2-CMS |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) |
|---|
| Source of classification or shelving scheme |
Dewey Decimal Classification |
| Koha item type |
Libros electrónicos |
