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100301s2010 ne | s |||| 0|eng d |
| 020 ## - NÚMERO INTERNACIONAL NORMALIZADO PARA LIBROS |
|---|
| International Standard Book Number |
9789048126873 |
| -- |
978-90-481-2687-3 |
| 040 ## - FUENTE DE CATALOGACIÓN |
|---|
| Transcribing agency |
MX-MeUAM |
| 050 #4 - SIGNATURA TOPOGRÁFICA DE LA BIBLIOTECA DEL CONGRESO |
|---|
| Classification number |
QD450-801 |
| 082 04 - NÚMERO DE CLASIFICACIÓN DECIMAL DEWEY |
|---|
| Classification number |
541.2 |
| Edition number |
23 |
| 100 1# - ASIENTO PRINCIPAL--NOMBRE PERSONAL |
|---|
| Personal name |
Leszczynski, Jerzy. |
| Relator term |
editor. |
| 245 10 - MENCIÓN DE TITULO |
|---|
| Title |
Practical Aspects of Computational Chemistry |
| Medium |
[recurso electrónico] : |
| Remainder of title |
Methods, Concepts and Applications / |
| Statement of responsibility, etc. |
edited by Jerzy Leszczynski, Manoj K. Shukla. |
| 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 |
2010. |
| 300 ## - DESCRIPCIÓN FÍSICA |
|---|
| Extent |
XVII, 465 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 |
| 505 0# - NOTA DE CONTENIDO |
|---|
| 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 ## - NOTA DE RESUMEN, 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. |
| 596 ## - |
|---|
| -- |
19 |
| 650 #0 - ASIENTO SECUNDARIO DE MATERIA - TERMINO TEMÁTICO |
|---|
| Topical term or geographic name as entry element |
Chemistry. |
| 650 14 - ASIENTO SECUNDARIO DE MATERIA - TERMINO TEMÁTICO |
|---|
| Topical term or geographic name as entry element |
Chemistry. |
| 650 24 - ASIENTO SECUNDARIO DE MATERIA - TERMINO TEMÁTICO |
|---|
| Topical term or geographic name as entry element |
Theoretical and Computational Chemistry. |
| 700 1# - ASIENTO SECUNDARIO - NOMBRE PERSONAL |
|---|
| Personal name |
Shukla, Manoj K. |
| Relator term |
editor. |
| 710 2# - ASIENTO SECUNDARIO - NOMBRE CORPORATIVO |
|---|
| 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 |
9789048126866 |
| 856 40 - LOCALIZACIÓN Y ACCESO ELECTRÓNICOS |
|---|
| Public note |
Libro electrónico |
| Uniform Resource Identifier |
<a href="http://148.231.10.114:2048/login?url=http://link.springer.com/book/10.1007/978-90-481-2687-3">http://148.231.10.114:2048/login?url=http://link.springer.com/book/10.1007/978-90-481-2687-3</a> |
| 942 ## - TIPO DE MATERIAL (KOHA) |
|---|
| Koha item type |
Libro Electrónico |
