Language:
English
繁體中文
Help
回圖書館首頁
手機版館藏查詢
Login
Back
Switch To:
Labeled
|
MARC Mode
|
ISBD
Handbook of computational chemistry....
~
Leszczynski, Jerzy.
Linked to FindBook
Google Book
Amazon
博客來
Handbook of computational chemistry.. Volume 2
Record Type:
Electronic resources : Monograph/item
Title/Author:
Handbook of computational chemistry./ edited by Jerzy Leszczynski ... [et al.].
other author:
Leszczynski, Jerzy.
Published:
Cham :Springer International Publishing : : 2017.,
Description:
xxvi, 2381 p. :ill. (some col.), digital ;24 cm.
[NT 15003449]:
From the Contents: From Quantum Theory to Computational Chemistry -- Exceptional status of chemistry -- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics -- Remarks on Wave Function Theory and Methods.
Contained By:
Springer eBooks
Subject:
Chemistry - Handbooks, manuals, etc. - Mathematics -
Online resource:
http://dx.doi.org/10.1007/978-3-319-27282-5
ISBN:
9783319272825
Handbook of computational chemistry.. Volume 2
Handbook of computational chemistry.
Volume 2[electronic resource] /edited by Jerzy Leszczynski ... [et al.]. - 2nd ed. - Cham :Springer International Publishing :2017. - xxvi, 2381 p. :ill. (some col.), digital ;24 cm.
From the Contents: From Quantum Theory to Computational Chemistry -- Exceptional status of chemistry -- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics -- Remarks on Wave Function Theory and Methods.
The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials - biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed.
ISBN: 9783319272825
Standard No.: 10.1007/978-3-319-27282-5doiSubjects--Topical Terms:
3220245
Chemistry
--Mathematics--Handbooks, manuals, etc.
LC Class. No.: QD39.3.M3 / H36 2017
Dewey Class. No.: 540.151
Handbook of computational chemistry.. Volume 2
LDR
:02996nmm a2200325 a 4500
001
2089545
003
DE-He213
005
20170803092347.0
006
m d
007
cr nn 008maaau
008
171013s2017 gw s 0 eng d
020
$a
9783319272825
$q
(electronic bk.)
020
$a
9783319272818
$q
(paper)
024
7
$a
10.1007/978-3-319-27282-5
$2
doi
035
$a
978-3-319-27282-5
040
$a
GP
$c
GP
041
0
$a
eng
050
4
$a
QD39.3.M3
$b
H36 2017
072
7
$a
PNRP
$2
bicssc
072
7
$a
SCI013050
$2
bisacsh
082
0 4
$a
540.151
$2
23
090
$a
QD39.3.M3
$b
H236 2017
245
0 0
$a
Handbook of computational chemistry.
$n
Volume 2
$h
[electronic resource] /
$c
edited by Jerzy Leszczynski ... [et al.].
250
$a
2nd ed.
260
$a
Cham :
$b
Springer International Publishing :
$b
Imprint: Springer,
$c
2017.
300
$a
xxvi, 2381 p. :
$b
ill. (some col.), digital ;
$c
24 cm.
505
0
$a
From the Contents: From Quantum Theory to Computational Chemistry -- Exceptional status of chemistry -- The Position of the Clamped Nuclei Electronic Hamiltonian in Quantum Mechanics -- Remarks on Wave Function Theory and Methods.
520
$a
The first part briefly describes different methods used in computational chemistry without going into exhaustive details of theory. Basic assumptions common to the majority of computational methods based on either quantum or statistical mechanics are outlined. Particular attention is paid to the limits of their applicability. The second part consists of a series of sections exemplifying the various, most important applications of computational chemistry. Molecular structures, modeling of various properties of molecules and chemical reactions are discussed. Both ground and excited state properties are covered in the gas phase as well as in solutions. Solid state materials and nanomaterials are described in part three. Amongst the topics covered are clusters, periodic structures, and nano-systems. Special emphasis is placed on the environmental effects of nanostructures. Part four is devoted to an important class of materials - biomolecules. It focuses on interesting models for biological systems that are studied by computational chemists. RNA, DNA, and proteins are discussed in detail. Examples are given for calculations of their properties and interactions. The role of solvents in biologically significant reactions is revealed, as well as the relationship between molecular structure and function of various classes of biomolecules. Part five features new bonus material devoted to Chemoinformatics. This area is vital for many applications of computational methods. The section includes a discussion of basic ideas such as molecular structure, molecular descriptors and chemical similarity. Additionally, QSAR techniques and screening methods are covered. Also, available open source chemoinformatics software is presented and discussed.
650
0
$a
Chemistry
$x
Mathematics
$v
Handbooks, manuals, etc.
$3
3220245
650
1 4
$a
Chemistry.
$3
516420
650
2 4
$a
Theoretical and Computational Chemistry.
$3
890863
650
2 4
$a
Computational Biology/Bioinformatics.
$3
898313
650
2 4
$a
Nanotechnology.
$3
526235
650
2 4
$a
Mathematical Applications in the Physical Sciences.
$3
1566152
650
2 4
$a
Computer Appl. in Life Sciences.
$3
892390
700
1
$a
Leszczynski, Jerzy.
$3
1067151
710
2
$a
SpringerLink (Online service)
$3
836513
773
0
$t
Springer eBooks
856
4 0
$u
http://dx.doi.org/10.1007/978-3-319-27282-5
950
$a
Chemistry and Materials Science (Springer-11644)
based on 0 review(s)
Location:
ALL
電子資源
Year:
Volume Number:
Items
1 records • Pages 1 •
1
Inventory Number
Location Name
Item Class
Material type
Call number
Usage Class
Loan Status
No. of reservations
Opac note
Attachments
W9315717
電子資源
11.線上閱覽_V
電子書
EB QD39.3.M3 H36 2017
一般使用(Normal)
On shelf
0
1 records • Pages 1 •
1
Multimedia
Reviews
Add a review
and share your thoughts with other readers
Export
pickup library
Processing
...
Change password
Login