Practical Aspects of Computational Chemistry (Record no. 113212)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 04360nam a22004095i 4500 |
| 001 - CONTROL NUMBER | |
| control field | 978-90-481-2687-3 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | DE-He213 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20140220084556.0 |
| 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 | 100301s2010 ne | s |||| 0|eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9789048126873 |
| -- | 978-90-481-2687-3 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1007/978-90-481-2687-3 |
| 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 | Leszczynski, Jerzy. |
| Relator term | editor. |
| 245 10 - TITLE STATEMENT | |
| Title | Practical Aspects of Computational Chemistry |
| Medium | [electronic resource] : |
| Remainder of title | Methods, Concepts and Applications / |
| Statement of responsibility, etc | edited by Jerzy Leszczynski, Manoj K. Shukla. |
| 264 #1 - | |
| -- | Dordrecht : |
| -- | Springer Netherlands, |
| -- | 2010. |
| 300 ## - PHYSICAL DESCRIPTION | |
| 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 | Efficient and Accurate Electron Propagator Methods and Algorithms -- Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models -- Chirality and Chiral Recognition -- Multiscale Modeling: A Review -- Challenging the Multiple Minima Problem: Example of Protein Folding -- An Overview of ?-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction -- ?-Bond Prevents Short ?-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes -- QSAR Models for Regulatory Purposes: Experiences and Perspectives -- Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials? -- Structure–Activity Relationships in Nitro-Aromatic Compounds -- Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques -- Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions -- Catalytic Decomposition of Organophosphorus Compounds -- Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism -- Quantum Monte Carlo for Electronic Structure -- Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon -- CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO2 Sequestration -- Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression -- The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations -- Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability -- Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases -- DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine -- Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | "Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads. |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | Chemistry. |
| 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. |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Shukla, Manoj K. |
| 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 | 9789048126866 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | http://dx.doi.org/10.1007/978-90-481-2687-3 |
| 912 ## - | |
| -- | ZDB-2-CMS |
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