The Resource A New-Generation Density Functional : Towards Chemical Accuracy for Chemistry of Main Group Elements, by Igor Ying Zhang, Xin Xu, (electronic resource)

A New-Generation Density Functional : Towards Chemical Accuracy for Chemistry of Main Group Elements, by Igor Ying Zhang, Xin Xu, (electronic resource)

Label
A New-Generation Density Functional : Towards Chemical Accuracy for Chemistry of Main Group Elements
Title
A New-Generation Density Functional
Title remainder
Towards Chemical Accuracy for Chemistry of Main Group Elements
Statement of responsibility
by Igor Ying Zhang, Xin Xu
Creator
Contributor
Author
Provider
Subject
Language
eng
Summary
A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets
Member of
http://library.link/vocab/creatorName
Zhang, Igor Ying
Image bit depth
0
LC call number
QD450-801
Literary form
non fiction
http://library.link/vocab/relatedWorkOrContributorName
  • Xu, Xin.
  • SpringerLink
Series statement
SpringerBriefs in Molecular Science,
http://library.link/vocab/subjectName
  • Chemistry
  • Biology
  • Quantum theory
  • Chemistry
  • Theoretical and Computational Chemistry
  • Quantum Physics
  • Computer Appl. in Life Sciences
  • Computer Applications in Chemistry
Label
A New-Generation Density Functional : Towards Chemical Accuracy for Chemistry of Main Group Elements, by Igor Ying Zhang, Xin Xu, (electronic resource)
Instantiates
Publication
Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
An overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks
Dimensions
unknown
Extent
IX, 110 p. 31 illus., 15 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783642404214
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-642-40421-4
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
(DE-He213)978-3-642-40421-4
Label
A New-Generation Density Functional : Towards Chemical Accuracy for Chemistry of Main Group Elements, by Igor Ying Zhang, Xin Xu, (electronic resource)
Publication
Antecedent source
mixed
Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
not applicable
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
An overview of modern density functional theory (DFT) -- A new generation of doubly hybrid density functionals (DHDFs) -- Benchmarking the performance of DHDFs for the main group chemistry -- XYG3 results for some selected applications -- Concluding remarks
Dimensions
unknown
Extent
IX, 110 p. 31 illus., 15 illus. in color.
File format
multiple file formats
Form of item
electronic
Isbn
9783642404214
Level of compression
uncompressed
Media category
computer
Media MARC source
rdamedia
Media type code
c
Other control number
10.1007/978-3-642-40421-4
Other physical details
online resource.
Quality assurance targets
absent
Reformatting quality
access
Specific material designation
remote
System control number
(DE-He213)978-3-642-40421-4

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