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E-grāmata: Chemical Modelling: Volume 13

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Edited by (University of Saarland, Germany), Edited by (Dresden University of Technology, Germany)
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Chemical Modelling: Volume 13Palielināt
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Chemical modelling covers a wide range of disciplines and with the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in this field. This book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, its coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.

Containing both comprehensive and critical reviews, Chemical Modelling Volume 13 coverage includes materials for energy storage, nanoflakes, chemical modelling of fluidics near surfaces and organic solar cells.
Preface v
Michael Springborg
Jan-Ole Joswig
Organic solar cells
1(26)
Riccardo Volpi
Mathieu Linares
1 Introduction
1(2)
2 Morphology
3(2)
3 Transport through Marcus equation: kinetic Monte Carlo
5(8)
4 CT state splitting diagram
13(10)
5 Conclusions and perspectives
23(4)
Acknowledgements
24(1)
References
24(3)
Exploring the electronic structure of nanohybrid materials for their application in solar cell
27(45)
Sunandan Sarkar
Supriya Saha
Sougata Pal
Pranab Sarkar
1 Introduction
27(2)
2 Experimental studies, a brief review
29(3)
3 Theoretical studies, tuning of energy band alignment
32(32)
4 Conclusions and future perspectives
64(8)
Acknowledgements
66(1)
References
66(6)
Chemical modelling of fluids near surfaces
72(33)
J. K. Singh
1 Introduction
72(2)
2 Classification of fluid behaviour near surfaces
74(3)
3 Molecular simulation methodologies
77(7)
4 Prewetting transitions
84(5)
5 Wetting transition of water on solid surfaces
89(3)
6 Wetting transition of water on soft surfaces
92(8)
7 Conclusion
100(5)
Acknowledgements
100(1)
References
100(5)
Theoretical studies of neutral and charged water clusters
105(27)
K. D. Jordan
K. Sen
1 Introduction
105(1)
2 Neutral water clusters
105(12)
3 Anionic water clusters
117(5)
4 Protonated water clusters
122(3)
5 Conclusions
125(7)
Acknowledgements
126(1)
References
126(6)
The incremental method - theory and applications in chemistry and physics
132(59)
Benjamin Fiedler
Joachim Friedrich
1 Introduction
132(1)
2 General formalism
133(10)
3 Incremental methods for molecules
143(21)
4 Incremental methods for periodic systems
164(19)
5 Conclusions
183(8)
Acknowledgements
184(1)
References
185(6)
Double hybrid density functional approximations
191(30)
Tobias Schwabe
1 Introduction
191(3)
2 Theoretical background and variants of double hybrid density functional approximations
194(10)
3 Extensions of the DHDFA approach
204(8)
4 Important technical improvements to extend the applicability of DHDFAs
212(3)
5 Outlook and conclusion
215(1)
Abbreviations
215(1)
References
216(5)
DFT calculations of atoms and molecules in Cartesian grids
221(40)
Abhisek Ghosal
Amlan K. Roy
1 Introduction
221(4)
2 The methodology
225(19)
3 Results and discussion
244(9)
4 Future and outlook
253(8)
Acknowledgements
254(1)
References
254(7)
Molecular-level visualisation for educational purposes
261
Roy Tasker
1 Introduction
261(4)
2 The scientific challenge of modelling the molecular level
265(11)
3 The pedagogical challenge of modelling the molecular level
276(4)
4 Conclusion
280
References
281
Biežāk uzdotie jautājumi par e-grāmatām Biežāk uzdotie jautājumi par e-grāmatām
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