Quantum Simulations of Materials and Biological Systems (Record no. 104832)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 04035nam a22004815i 4500 |
| 001 - CONTROL NUMBER | |
| control field | 978-94-007-4948-1 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | DE-He213 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20140220083347.0 |
| 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 | 120725s2012 ne | s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9789400749481 |
| -- | 978-94-007-4948-1 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1007/978-94-007-4948-1 |
| Source of number or code | doi |
| 050 #4 - LIBRARY OF CONGRESS CALL NUMBER | |
| Classification number | QD450-801 |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | PNRP |
| Source | bicssc |
| 072 #7 - SUBJECT CATEGORY CODE | |
| Subject category code | SCI013050 |
| Source | bisacsh |
| 082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Classification number | 541.2 |
| Edition number | 23 |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Zeng, Jun. |
| Relator term | editor. |
| 245 10 - TITLE STATEMENT | |
| Title | Quantum Simulations of Materials and Biological Systems |
| Medium | [electronic resource] / |
| Statement of responsibility, etc | edited by Jun Zeng, Rui-Qin Zhang, Herbert R. Treutlein. |
| 264 #1 - | |
| -- | Dordrecht : |
| -- | Springer Netherlands : |
| -- | Imprint: Springer, |
| -- | 2012. |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | X, 197 p. 72 illus., 52 illus. in color. |
| Other physical details | online resource. |
| 336 ## - | |
| -- | text |
| -- | txt |
| -- | rdacontent |
| 337 ## - | |
| -- | computer |
| -- | c |
| -- | rdamedia |
| 338 ## - | |
| -- | online resource |
| -- | cr |
| -- | rdacarrier |
| 347 ## - | |
| -- | text file |
| -- | |
| -- | rda |
| 505 0# - FORMATTED CONTENTS NOTE | |
| Formatted contents note | Towards a greater accuracy in DFT calculations: from GGA to hybrid functionals (Jessica Hermet, Carlo Adamo, and Pietro Cortona) -- Quantum transport simulations based on time dependent density functional theory (Thomas A. Niehaus and GuanHua Chen) -- Modelling Silicon Nanostructure Surface Functionalization for Biological Detections (R.Q. Zhang and Abir De Sarkar) -- QM/MD Simulations of High-Temperature SWCNT Self-Capping (Hironori Hara, Yoshio Kato, Genki Ichinose, and Stephan Irle) -- Graphene Oxide: Theoretical Perspectives (Ning Lu and Zhenyu Li) -- First steps towards quantum refinement of protein X-ray structures (Lars Goerigk, Olle Falköf, Charles A. Collyer, and Jeffrey R. Reimers) -- The inverse protein folding problem: protein design and structure prediction in the genomic era (Marcel Schmidt am Busch, Anne Lopes, David Mignon, Thomas Gaillard, and Thomas Simonson) -- Integration of Ligand-Based and Structure-Based Approaches for Virtual Screening of Factor Xa Inhibitors (Xue-Gang Yang, Duan Chen, Ying Xue) -- Principles and Applications of Hybrid Quantum Mechanical and Molecular Mechanical Methods (Dingguo Xu, Min Zheng and Shanshan Wu) -- A computational perspective on the photochemistry of photosensory proteins: Phytochromes and Anabaena sensory rhodopsin (Bo Durbeej). |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | Quantum Simulations of Materials and Biological Systems features contributions from leading world experts in the fields of density functional theory (DFT) and its applications to material and biological systems. The recent developments of correlation functionals, implementations of Time-dependent algorithm into DFTB+ method are presented. The applications of DFT method to large materials and biological systems such as understanding of optical and electronic properties of nanoparticles, X-ray structure refinement of proteins, the catalytic process of enzymes and photochemistry of phytochromes are detailed. In addition, the book reviews the recent developments of methods for protein design and engineering, as well as ligand-based drug design. Some insightful information about the 2011 International Symposium on Computational Sciences is also provided. Quantum Simulations of Materials and Biological Systems is aimed at faculties and researchers in the fields of computational physics, chemistry and biology, as well as at the biotech and pharmaceutical industries. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Biochemistry. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Materials. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Theoretical and Computational Chemistry. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Medicinal Chemistry. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Theoretical, Mathematical and Computational Physics. |
| 650 24 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Materials Science, general. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Zhang, Rui-Qin. |
| Relator term | editor. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Treutlein, Herbert R. |
| Relator term | editor. |
| 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 | |
| Display text | Printed edition: |
| International Standard Book Number | 9789400749474 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | http://dx.doi.org/10.1007/978-94-007-4948-1 |
| 912 ## - | |
| -- | ZDB-2-CMS |
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