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20240329122006.0 |
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m o d |
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170318s2017 xx ob 001 0 eng d |
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|a 975992314
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|a 9781119356004
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|a (OCoLC)978591989
|z (OCoLC)975992314
|z (OCoLC)976238766
|z (OCoLC)978565418
|z (OCoLC)979231034
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|a QD39.3.E46
|b .R485 2017
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|a 542.85
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| 049 |
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|a UAMI
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| 100 |
1 |
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|a Parrill, Abby L.
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| 245 |
1 |
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|a Reviews in Computational Chemistry.
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| 260 |
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|a Somerset :
|b John Wiley & Sons, Incorporated,
|c 2017.
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| 300 |
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|a 1 online resource (406 pages)
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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| 338 |
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|a online resource
|b cr
|2 rdacarrier
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| 490 |
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|a Reviews in Computational Chemistry Ser. ;
|v v. 30
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| 588 |
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|a Print version record.
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|a Cover; Title Page; Copyright; Contents; List of Contributors; Preface; Contributors to Previous Volumes; Chapter 1 Chemical Bonding at High Pressure; High-Pressure Science; Motivation; Pressure in Industrial Processes; High-Pressure Experiments; Pressure Effects in Materials; Close Packing and Metallicity-or Not; Hydrogen and Hydrogen-Rich Compounds; Molecular Crystals; Closed-Shell Reactivity; Unusual Chemistry; New Electronic States; Electronic Structure Calculations on Materials Under Pressure; Density and Wave Function -- Based Approaches; Basis Sets and Pseudopotentials.
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| 505 |
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|a Identifying High-Pressure Crystal StructuresStability of High-Pressure Phases; Properties of Materials Under Pressure; Mechanical Properties; Electronic Properties; Spectroscopic Properties; Conclusions; Acknowledgments; References; Chapter 2 Molecular Dynamics Simulations of Shock Loading of Materials: A Review and Tutorial; Introduction; Shock Loading of Solids 101; Chapter Organization; Molecular Simulations of Shockwaves in Solids; Molecular Dynamics and Coarse Grain Dynamics; Direct Shock Simulations; Indirect Shock Simulations: Achieving Longer Timescales.
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| 505 |
8 |
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|a Shock-Induced Plasticity and FailurePlastic Deformation; Preexisting Defects: Voids and Vacancies; Preexisting Defects: Polycrystalline Materials; Granular Materials; Dynamical Failure; Critical Phenomena in Spallation and Cluster Formation; Ejecta Formation and the Richtmyer-Meshkov Instability; Shock-Induced Phase Transformation and Materials Synthesis; Phase Transformations; Shock-Induced and Shock-Assisted Chemical Reactions; Reactive Composites; Energetic Materials and Detonation; Model Explosives: Shock to Detonation; Reactive MD Simulations of Explosives.
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| 505 |
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|a Electronic Structure-Based ModelingCoarse-Grained Descriptions of Shock-Induced Chemistry; Summary and Outlook; Acknowledgments; Appendix; References; Chapter 3 Basis Sets in Quantum Chemistry; Introduction; The Basis Set Approximation; Basis Set Desiderata; Types of Basis Functions; Slater and Gaussian Type Functions; Plane-Wave Functions; Real-Space Functions; Other Functions; Structure and Classification of Gaussian Type Basis Sets; Contracted Basis Functions; Optimization of Basis Set Parameters; Basis Set Augmentation; Diffuse Functions; Tight Functions; Fitting Functions.
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| 505 |
8 |
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|a Nonatom-Centered Basis SetsExamples of Basis Sets; Segmented Contracted Basis Sets; General Contracted Basis Sets; Property Basis Sets; Electric Properties; Magnetic Properties; Mixed Properties; Relativistic Basis Sets; Pseudopotentials; Basis Set Convergence; Convergence of Electronic Structure Methods with Gaussian Type Basis Sets; Composite Extrapolation Methods; Basis Set Incompleteness and Superposition Errors; Aspects of Choosing A Suitable Basis Set; Availability of Basis Sets; Acknowledgment; References; Chapter 4 The Quantum Chemistry of Open-Shell Species; Introduction and Overview.
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| 500 |
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|a Quantum Chemistry Methods for Open- and Closed-Shell Species.
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| 504 |
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|a Includes bibliographical references and index.
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| 590 |
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|a ProQuest Ebook Central
|b Ebook Central Academic Complete
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| 650 |
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|a Chemistry
|x Data processing.
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| 650 |
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|a Chemistry
|x Mathematics.
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| 650 |
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|a Cheminformatics.
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| 650 |
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|a Chimio-informatique.
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| 650 |
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7 |
|a Cheminformatics
|2 fast
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| 650 |
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7 |
|a Chemistry
|x Data processing
|2 fast
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| 650 |
|
7 |
|a Chemistry
|x Mathematics
|2 fast
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| 700 |
1 |
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|a Lipkowitz, Kenneth B.
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| 758 |
|
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|i has work:
|a Volume 4 Reviews in computacional chemistry (Text)
|1 https://id.oclc.org/worldcat/entity/E39PCGyPcPBvTgmXdGGM9WWMT3
|4 https://id.oclc.org/worldcat/ontology/hasWork
|
| 776 |
0 |
8 |
|i Print version:
|a Parrill, Abby L.
|t Reviews in Computational Chemistry.
|d Somerset : John Wiley & Sons, Incorporated, ©2017
|z 9781119355434
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| 830 |
|
0 |
|a Reviews in Computational Chemistry Ser.
|
| 856 |
4 |
0 |
|u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=4822081
|z Texto completo
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| 938 |
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|a ProQuest Ebook Central
|b EBLB
|n EBL4822081
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|a YBP Library Services
|b YANK
|n 13668942
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| 994 |
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|a 92
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