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El. knyga: Density Functionals: Thermochemistry

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  • Formatas: PDF+DRM
  • Serija: Topics in Current Chemistry 365
  • Išleidimo metai: 23-May-2015
  • Leidėjas: Springer International Publishing AG
  • Kalba: eng
  • ISBN-13: 9783319196923
  • Formatas: PDF+DRM
  • Serija: Topics in Current Chemistry 365
  • Išleidimo metai: 23-May-2015
  • Leidėjas: Springer International Publishing AG
  • Kalba: eng
  • ISBN-13: 9783319196923

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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.
Accurate Thermochemistry for Large Molecules with Modern Density Functionals
1(24)
Marc Steinmetz
Andreas Hansen
Stephan Ehrlich
Tobias Risthaus
Stefan Grimme
Density Functional Theory Beyond the Generalized Gradient Approximation for Surface Chemistry
25(28)
Benjamin G. Janesko
Short-Range Cut-Off of the Summed-Up van der Waals Series: Rare-Gas Dimers
53(28)
Abhirup Patra
Bing Xiao
John P. Perdew
Judging Density-Functional Approximations: Some Pitfalls of Statistics
81(16)
Andreas Savin
Erin R. Johnson
The Ring and Exchange-Ring Approximations Based on Kohn--Sham Reference States
97(48)
Andreas Heßelmann
Non-analytic Spin-Density Functionals
145(30)
Martin A. Mosquera
Adam Wasserman
Fractional Kohn--Sham Occupancies from a Strong-Correlation Density Functional
175(12)
Axel D. Becke
Index 187