000			04743cam a22004217i 4500
999			_c9336 _d9336
001			20845578
003			IN-BhIIT
005			20190322163234.0
008			190208t20192019enkad b 001 0 eng d
010			_a 2018420581
015			_aGBB802474 _2bnb
016	7		_a018667243 _2Uk
020			_a9781782629610
020			_a1782629610
035			_a(OCoLC)on1064679432
040			_beng _cDDC
082	0	4	_a620.110285 _223 _bOGA/C
100			_aOganov, Artem R. _94997
245	0	0	_aComputational materials discovery / _cedited by Artem R. Oganov (Skolkovo Institute of Science and Tecnology, Russia), Gabriele Saleh (School of Physics, AMBER and CRANN Institute, Trinity College, Dublin, Ireland), and Alexander G. Kvashnin (Skolkovo Institute of Science and Tecnology, Russia).
300			_axiv, 455 pages : _billustrations, charts ; _c24 cm
504			_aIncludes bibliographical references and index.
505	0	0	_tComputational materials discovery: dream or reality? / _rArtem R. Oganov, Alexander G. Kvashnin and Gabriele Saleh -- _tComputational materials discovery using evolutionary algorithms / _rArtem R. Oganov, Ivan Kruglov, Jin Zhang and M. Mahdi Davari Esfahani -- _tApplications of machine learning for representing interatomic interactions / _rAlexander V. Shapeev -- _tEmbedding methods in materials discover / _rPeter V. Sushko, Chen Huang, Niranjan Govind and Karol Kowalski -- _tChemical bonding investigations for materials / _rGabriele Saleh, Davide Ceresoli, Giovanni Macetti and Carlo Gatti -- _tComputational design of photovoltaic materials / _rKeith T. Butler, Daniel W. Davies and Aron Walsh -- _tFirst-principles computational approaches to superconducting transition temperatures: phonon-mediated mechanism and beyond / _rRyosuke Akashi -- _tQuest for new thermoelectric materials / _rVladan Stevanović, Prashun Gorai, Brenden Ortiz and Eric S. Toberer -- _tRational design of polymer dielectrics: an application of density functional theory and machine learning / _rA. Mannodi-Kanakkithodi and R. Ramprasad -- _tRationalising and predicting the structure and bonding of bare and ligated transition metal clusters and nanoparticles / _rGilles Frapper and Jean-François Halet -- _tRecent advances in the theory of non-carbon nanotubes / _rAndrey N. Enyashin -- _tDiscovery of novel topological materials via high-throughput computational search / _rGabriel Autès and Oleg V. Yazyev -- _tComputational discovery of organic LED materials / _rRafael Gómez-Bombarelli and Alán Aspuru-Guzik.
520			_a"New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and idea including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials"--
650		0	_aMaterials science _xComputer simulation. _94998
650		0	_aMaterials _xMathematical models. _93768
650		7	_aMaterials _xMathematical models. _93768
650		7	_aMaterials science _xComputer simulation. _94998
700	1		_aOganov, Artem R. _q(Artem Romaevich), _eeditor. _94999
700	1		_aSaleh, Gabriele, _d1984- _eeditor. _95000
700	1		_aKvashnin, Alexander G., _d1989- _eeditor. _95001
942			_2ddc _cTRB _01