國立虎尾科技大學 |

Theoretical Chemistry for Advanced Nanomaterials = Functional Analysis by Computation and Experiment /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Theoretical Chemistry for Advanced Nanomaterials/ edited by Taku Onishi.
其他題名:	Functional Analysis by Computation and Experiment /
其他作者:	Onishi, Taku.
面頁冊數:	XVII, 544 p. 314 illus., 203 illus. in color.online resource. :
Contained By:	Springer Nature eBook
標題:	Physical Chemistry. -
電子資源:	https://doi.org/10.1007/978-981-15-0006-0
ISBN:	9789811500060

Theoretical Chemistry for Advanced Nanomaterials = Functional Analysis by Computation and Experiment /
Theoretical Chemistry for Advanced NanomaterialsFunctional Analysis by Computation and Experiment /[electronic resource] :edited by Taku Onishi. - 1st ed. 2020. - XVII, 544 p. 314 illus., 203 illus. in color.online resource.

Theoretical Chemistry for Advanced Nanomaterials: Computational and Experimental Approaches -- Quantum Chemistry in Perovskite Fluoride and Hydride: Nanoscale Hydride Ion Conduction -- Local dielectric constant density analysis of high-k dielectric nanomaterial -- Nano-scale first-principles electronic structure simulations of materials relevant to organic electronics -- Enabling materials by dimensionality: from 0D to 3D carbon-based nanostructures -- Group 13-15 needle-shaped oligomers and nanorods: structures and electronic properties -- Computational and Experimental Analysis of Carbon Functional Nanomaterials -- Electronic properties of transition metal-benzene sandwich clusters -- Si nanpowder for photoluminescence and hydrogen generation materials -- New Na+ superionic conductor Narpsio glass-ceramics -- Surface characterization of plasma-electrolytic oxidized coatings by X-Ray photoelectron spectroscopy -- Inter-spin Interactions of Organic Radical Chains in Organic 1D Nanochannels: An ESR Study of the Molecular Orientations and Dynamics of Guest Radicals -- If truncated wave functions of excited state energy saddle points are computed as energy minima, where is the saddle point? -- Simulating Quantum Dynamics in Classical Nanoscale Environments.

This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.

ISBN: 9789811500060

Standard No.: 10.1007/978-981-15-0006-0doiSubjects--Topical Terms:

668972
Physical Chemistry.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

Theoretical Chemistry for Advanced Nanomaterials = Functional Analysis by Computation and Experiment /
LDR:04262nam a22003975i 4500 001 1024511
003 DE-He213
005 20200704011505.0
007 cr nn 008mamaa
008 210318s2020 si | s |||| 0|eng d
020 $a 9789811500060 $9 978-981-15-0006-0
024 7 $a 10.1007/978-981-15-0006-0 $2 doi
035 $a 978-981-15-0006-0
050 4 $a QD450-801
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
072 7 $a PNRP $2 thema
082 0 4 $a 541.2 $2 23
245 1 0 $a Theoretical Chemistry for Advanced Nanomaterials $h [electronic resource] : $b Functional Analysis by Computation and Experiment / $c edited by Taku Onishi.
250 $a 1st ed. 2020.
264 1 $a Singapore : $b Springer Singapore : $b Imprint: Springer, $c 2020.
300 $a XVII, 544 p. 314 illus., 203 illus. in color. $b online resource.
336 $a text $b txt $2 rdacontent
337 $a computer $b c $2 rdamedia
338 $a online resource $b cr $2 rdacarrier
347 $a text file $b PDF $2 rda
505 0 $a Theoretical Chemistry for Advanced Nanomaterials: Computational and Experimental Approaches -- Quantum Chemistry in Perovskite Fluoride and Hydride: Nanoscale Hydride Ion Conduction -- Local dielectric constant density analysis of high-k dielectric nanomaterial -- Nano-scale first-principles electronic structure simulations of materials relevant to organic electronics -- Enabling materials by dimensionality: from 0D to 3D carbon-based nanostructures -- Group 13-15 needle-shaped oligomers and nanorods: structures and electronic properties -- Computational and Experimental Analysis of Carbon Functional Nanomaterials -- Electronic properties of transition metal-benzene sandwich clusters -- Si nanpowder for photoluminescence and hydrogen generation materials -- New Na+ superionic conductor Narpsio glass-ceramics -- Surface characterization of plasma-electrolytic oxidized coatings by X-Ray photoelectron spectroscopy -- Inter-spin Interactions of Organic Radical Chains in Organic 1D Nanochannels: An ESR Study of the Molecular Orientations and Dynamics of Guest Radicals -- If truncated wave functions of excited state energy saddle points are computed as energy minima, where is the saddle point? -- Simulating Quantum Dynamics in Classical Nanoscale Environments.
520 $a This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.
650 2 4 $a Physical Chemistry. $3 668972
650 2 4 $a Nanoscale Science and Technology. $3 783795
650 1 4 $a Theoretical and Computational Chemistry. $3 670313
650 0 $a Physical chemistry. $3 1148725
650 0 $a Nanostructures. $3 561754
650 0 $a Nanoscience. $3 632473
650 0 $a Nanoscale science. $3 1253587
650 0 $a Nanotechnology. $3 557660
650 0 $a Chemistry, Physical and theoretical. $3 557299
700 1 $a Onishi, Taku. $e author. $4 edt $4 http://id.loc.gov/vocabulary/relators/edt $3 1288306
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer Nature eBook
776 0 8 $i Printed edition: $z 9789811500053
776 0 8 $i Printed edition: $z 9789811500077
776 0 8 $i Printed edition: $z 9789811500084
856 4 0 $u https://doi.org/10.1007/978-981-15-0006-0
912 $a ZDB-2-CMS
912 $a ZDB-2-SXC
950 $a Chemistry and Materials Science (SpringerNature-11644)
950 $a Chemistry and Material Science (R0) (SpringerNature-43709)