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Density functionals[electronic resource] :thermochemistry /

紀錄類型:	書目-電子資源 : Monograph/item
杜威分類號:	541.28
書名/作者:	Density functionals : thermochemistry // edited by Erin R. Johnson.
其他作者:	Johnson, Erin R.
出版者:	Cham : : Springer International Publishing :, 2015.
面頁冊數:	vii, 189 p. : : ill., digital ;; 24 cm.
Contained By:	Springer eBooks
標題:	Density functionals.
標題:	Thermochemistry.
標題:	Chemistry.
標題:	Theoretical and Computational Chemistry.
標題:	Surface and Interface Science, Thin Films.
標題:	Physical Chemistry.
ISBN:	9783319196923 (electronic bk.)
ISBN:	9783319196916 (paper)
內容註:	Real-space correlation models -- Functional development, RPA, dispersion -- Range-separated functionals -- Non-local functionals for surface chemistry -- Combining DFT and wave function methods -- Homodesmotic reactions, substituent effects -- Dispersion interactions -- Local-hybrid functionals -- Isodesmic reactions, strain, conjugation -- Partition density functional theory Fractional charges and spins.
摘要、提要註:	The series topics in current chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science.The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.
電子資源:	http://dx.doi.org/10.1007/978-3-319-19692-3

Density functionals[electronic resource] :thermochemistry /
Density functionalsthermochemistry /[electronic resource] :edited by Erin R. Johnson. - Cham :Springer International Publishing :2015. - vii, 189 p. :ill., digital ;24 cm. - Topics in current chemistry,3650340-1022 ;. - Topics in current chemistry ;307..

Real-space correlation models -- Functional development, RPA, dispersion -- Range-separated functionals -- Non-local functionals for surface chemistry -- Combining DFT and wave function methods -- Homodesmotic reactions, substituent effects -- Dispersion interactions -- Local-hybrid functionals -- Isodesmic reactions, strain, conjugation -- Partition density functional theory Fractional charges and spins.

The series topics in current chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science.The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience.Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

ISBN: 9783319196923 (electronic bk.)

Standard No.: 10.1007/978-3-319-19692-3doiSubjects--Topical Terms:

394283
Density functionals.

LC Class. No.: QD462.6.D45 / D468 2015

Dewey Class. No.: 541.28

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