國立虎尾科技大學 |

Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Theoretical Chemistry for Experimental Chemists/ by Kazuyoshi Tanaka.
Reminder of title:	Pragmatics and Fundamentals /
Author:	Tanaka, Kazuyoshi.
Description:	IX, 194 p. 176 illus., 142 illus. in color.online resource. :
Contained By:	Springer Nature eBook
Subject:	Chemistry, Physical and theoretical. -
Online resource:	https://doi.org/10.1007/978-981-15-7195-4
ISBN:	9789811571954

Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /
Tanaka, Kazuyoshi.

Theoretical Chemistry for Experimental ChemistsPragmatics and Fundamentals /[electronic resource] :by Kazuyoshi Tanaka. - 1st ed. 2020. - IX, 194 p. 176 illus., 142 illus. in color.online resource.

1. Introduction -- 2. Actual Potentials of Theoretical Chemistry: What Can Be Obtained -- 2-1 Molecular Structure -- 2-2 Chemical Bonds -- 2-3 Electronic Structures -- 2-4 Electronic Properties -- 2-5 Optical Properties -- 2-6 Mechanical Properties -- 2-7 Chemical Reaction -- 2-8 Molecular Design -- 3. Fundamentals of the Analysis Tools -- 3-1 Molecular Orbital Calculations -- 3-2 Density Functional Theory (DFT) Calculations -- 3-3 ONIOM Calculations -- 3-4 Crystal Orbital Calculations -- 3-5 Molecular Mechanics and Molecular Dynamics Calculations -- 3-6 Hints for Selection of Appropriate Calculation Methods -- 4. Toward More Sophisticated (Further) Problems -- 4-1 General Nanoscience -- 4-2 Electrochemistry -- 4-3 Catalytic Chemistry -- 4-4 Biological Themes.

This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.

ISBN: 9789811571954

Standard No.: 10.1007/978-981-15-7195-4doiSubjects--Topical Terms:

557299
Chemistry, Physical and theoretical.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

Theoretical Chemistry for Experimental Chemists = Pragmatics and Fundamentals /
LDR:03066nam a22003855i 4500 001 1025251
003 DE-He213
005 20200828205414.0
007 cr nn 008mamaa
008 210318s2020 si | s |||| 0|eng d
020 $a 9789811571954 $9 978-981-15-7195-4
024 7 $a 10.1007/978-981-15-7195-4 $2 doi
035 $a 978-981-15-7195-4
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
100 1 $a Tanaka, Kazuyoshi. $4 aut $4 http://id.loc.gov/vocabulary/relators/aut $3 909214
245 1 0 $a Theoretical Chemistry for Experimental Chemists $h [electronic resource] : $b Pragmatics and Fundamentals / $c by Kazuyoshi Tanaka.
250 $a 1st ed. 2020.
264 1 $a Singapore : $b Springer Singapore : $b Imprint: Springer, $c 2020.
300 $a IX, 194 p. 176 illus., 142 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 1. Introduction -- 2. Actual Potentials of Theoretical Chemistry: What Can Be Obtained -- 2-1 Molecular Structure -- 2-2 Chemical Bonds -- 2-3 Electronic Structures -- 2-4 Electronic Properties -- 2-5 Optical Properties -- 2-6 Mechanical Properties -- 2-7 Chemical Reaction -- 2-8 Molecular Design -- 3. Fundamentals of the Analysis Tools -- 3-1 Molecular Orbital Calculations -- 3-2 Density Functional Theory (DFT) Calculations -- 3-3 ONIOM Calculations -- 3-4 Crystal Orbital Calculations -- 3-5 Molecular Mechanics and Molecular Dynamics Calculations -- 3-6 Hints for Selection of Appropriate Calculation Methods -- 4. Toward More Sophisticated (Further) Problems -- 4-1 General Nanoscience -- 4-2 Electrochemistry -- 4-3 Catalytic Chemistry -- 4-4 Biological Themes.
520 $a This book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae.
650 0 $a Chemistry, Physical and theoretical. $3 557299
650 0 $a Chemoinformatics. $3 1256018
650 0 $a Nanochemistry. $3 596891
650 0 $a Physical chemistry. $3 1148725
650 0 $a Catalysis. $3 673438
650 1 4 $a Theoretical and Computational Chemistry. $3 670313
650 2 4 $a Computer Applications in Chemistry. $3 672434
650 2 4 $a Physical Chemistry. $3 668972
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer Nature eBook
776 0 8 $i Printed edition: $z 9789811571930
776 0 8 $i Printed edition: $z 9789811571947
856 4 0 $u https://doi.org/10.1007/978-981-15-7195-4
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)