Computational materials discovery / edited by Artem R. Oganov, Gabriele Saleh and Alexander G. Kvashnin.

Format:

Book

Author/Creator:

Oganov, Artem R, Editor.

Contributor:

Oganov, Artem R., editor.

Saleh, Gabriele, editor.

Kvashnin, Alexander G., editor.

Language:

English

Subjects (All):

Materials science--Computer simulation.

Materials science.

Materials--Mathematical models.

Materials.

Physical Description:

1 online resource (470 pages)

Edition:

1st ed.

Place of Publication:

Royal Society of Chemistry 2018

Summary:

A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

Contents:

Editors Chapter 1 Computational Materials Discovery: Dream or Reality? Chapter 2 Computational Materials Discovery Using Evolutionary Algorithms Chapter 3 Applications of Machine Learning for Representing Interatomic Interactions Chapter 4 Embedding Methods in Materials Discovery Chapter 5 Chemical Bonding Investigations for Materials1 Chapter 6 Computational Design of Photovoltaic Materials Chapter 7 First-Principles Computational Approaches to Superconducting Transition Temperatures: Phonon-Mediated Mechanism and Beyond Chapter 8 Quest for New Thermoelectric Materials Chapter 9 Rational Design of Polymer Dielectrics: An Application of Density Functional Theory and Machine Learning Chapter 10 Rationalising and Predicting the Structure and Bonding of Bare and Ligated Transition Metal Clusters and Nanoparticles1 Chapter 11 Recent Advances in the Theory of Non-carbon Nanotubes Chapter 12 Discovery of Novel Topological Materials Via High-throughput Computational Search Chapter 13 Computational Discovery of Organic LED Materials Subject Index

Notes:

Description based on print version record.

ISBN:

9781523122936

1523122935

9781788015622

1788015622

9781788010122

1788010124