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|a Computational materials discovery /
|c edited by Artem R. Oganov, Gabriele Saleh, Alexander G. Kvashnin.
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|a Cambridge :
|b Royal Society of Chemistry,
|c 2018.
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|a 1 online resource
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|a text
|b txt
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|a computer
|b c
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|a online resource
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|a Print version record.
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|a Cover; Copyright; Editor Biographies; Contents; Chapter 1 Computational Materials Discovery: Dream or Reality?; Acknowledgements; References; Chapter 2 Computational Materials Discovery Using Evolutionary Algorithms; 2.1 A Bit of Theory; 2.1.1 Combinatorial Complexity of the Problem; 2.2 How the Method Works; 2.2.1 Initialization; 2.2.2 Representation; 2.2.3 Fitness Function; 2.2.4 Selection; 2.2.5 Variation Operators; 2.2.6 How to Avoid Getting Stuck to Local Minima; 2.2.7 Extension to Variable-composition Systems; 2.2.8 Extension to Molecular Crystals
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|a 2.2.9 A Few Comments on the Performance of the Method2.3 A Few Illustrations of the Method; 2.3.1 Novel Chemistry of the Elements Under Pressure; 2.3.2 Low-dimensional States of the Elements; 2.3.3 Discovering New Chemical Compounds at High Pressure ... and Even at Zero Pressure; 2.3.4 Hunt for High-Tc Superconductivity; 2.3.5 Low-dimensional Systems: Surfaces, Polymers, Nanoparticles, Proteins; 2.4 Conclusions; Acknowledgements; References; Chapter 3 Applications of Machine Learning for Representing Interatomic Interactions; 3.1 Introduction; 3.1.1 Quantum-mechanical Models
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|a 3.1.2 Empirical Interatomic Potentials3.1.3 Machine Learning Interatomic Potentials; 3.2 Simple Problem: Fitting of Potential Energy Surfaces; 3.2.1 Representation of Atomic Systems; 3.2.2 An Overview of Machine Learning Methods; 3.3 Machine Learning Interatomic Potentials; 3.3.1 Representation of Atomic Environments; 3.3.2 Existing MLIPs; 3.4 Fitting and Testing of Interatomic Potentials; 3.4.1 Optimization Algorithms; 3.4.2 Validation and Cross-validation; 3.4.3 Learning on the Fly; 3.5 Discussion; 3.5.1 Which Potential Is Better?; 3.5.2 Open Problems in MLIP Development
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|a 3.6 Further ReadingReferences; Chapter 4 Embedding Methods in Materials Discovery; 4.1 Preamble; 4.2 Background; 4.3 Embedding Methods; 4.3.1 Partitioning of the Structure and Interactions; 4.3.2 Self-consistent Embedding; 4.3.3 Beyond DFT Treatment of the Cluster Part -- Viva Quantum Chemistry; 4.4 Applications; 4.4.1 Why Embedding?; 4.4.2 Energetics; 4.4.3 Spectroscopic Properties; 4.4.4 Electronic Properties; 4.4.5 Hybrid Embedding Approach; 4.4.6 Derivation of Model Parameters; 4.5 Outlook; Acknowledgements; References; Chapter 5 Chemical Bonding Investigations for Materials
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|a A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
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590 |
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|a Knovel
|b ACADEMIC - General Engineering & Project Administration
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650 |
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|a Materials science
|x Computer simulation.
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650 |
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|a Materials
|x Mathematical models.
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650 |
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|a Science des matériaux
|x Simulation par ordinateur.
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|a Matériaux
|x Modèles mathématiques.
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|a Nanotechnology.
|2 bicssc
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|a Materials science.
|2 bicssc
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|a TECHNOLOGY & ENGINEERING
|x Engineering (General)
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|a TECHNOLOGY & ENGINEERING
|x Reference.
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|a Materials
|x Mathematical models
|2 fast
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|a Materials science
|x Computer simulation
|2 fast
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|a Oganov, Artem R.
|q (Artem Romaevich),
|e editor.
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700 |
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|a Saleh, Gabriele,
|e editor.
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700 |
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|a Kvashnin, Alexander G.,
|e editor.
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776 |
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|i Print version:
|t Computational materials discovery.
|d Cambridge : Royal Society of Chemistry, 2018
|z 9781782629610
|w (OCoLC)1064679432
|
856 |
4 |
0 |
|u https://appknovel.uam.elogim.com/kn/resources/kpCMD00016/toc
|z Texto completo
|
880 |
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|6 505-00/(S
|a 5.1 Introduction5.2 Paradigms of Chemistry and Chemical Bonding Descriptors; 5.2.1 Topological Methods, Quantum Chemical Topology and Beyond; 5.2.2 Orbital Based Methods; 5.3 Selected Applications; 5.3.1 Charge Transfer and Bonding in γ-Boron; 5.3.2 Xe Oxides; 5.3.3 He Forms Compounds at High Pressure; 5.3.4 Phase Change Materials; 5.4 Conclusion; Acknowledgements; References; Chapter 6 Computational Design of Photovoltaic Materials; 6.1 Introduction; 6.2 The Design Process; 6.2.1 Requirements; 6.2.2 Design; 6.2.3 Development; 6.2.4 Testing; 6.3 Practical Computational Techniques
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