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E-grāmata: Chemical Modelling: Volume 11

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Edited by (Dresden University of Technology, Germany), Edited by (University of Saarland, Germany)
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An essential resource for experienced researchers and those just entering the field of chemical modelling, this latest Specialist Periodical Report is an essential resource for any research group active in the field or chemical sciences library.



In a field as diverse as Chemical Modelling it can be difficult to keep up with the literature, or discover the latest applications of computational and theoretical chemistry. Specialist Periodical Reports present comprehensive and critical reviews of the recent literature, providing the reader with informed opinion and latest detailed information in their field.

The latest volume of Chemical Modelling presents a diverse range of authors invited by the volume editors. Topics include Quantum Chemistry of Large Systems, Theoretical Studies of Special Relativity in Atoms and Molecules, MOFs: From Theory Towards Applications, and Multi-Scale Modelling.

An essential resource for experienced researchers and those just entering the field of chemical modelling, this latest Specialist Periodical Report is an essential resource for any research group active in the field or chemical sciences library.

Preface v
Michael Springborg
Jan-Ole Joswig
Low-dimensional transition-metal dichalcogenides
1(29)
Agnieszka Kuc
1 Introduction
1(3)
2 Synthesis methods
4(4)
3 Structures and mechanical stability
8(4)
4 Electronic and optical properties
12(8)
5 Conclusions
20(10)
References
20(10)
The rules of metastability: detailed transformation mechanisms in chemical elements by means of molecular dynamics techniques
30(27)
Stefano Leoni
Salah Eddine Boulfelfel
Igor A. Baburin
Daniele Selli
1 Introduction
30(2)
2 Methods
32(4)
3 Allotropic transformations
36(16)
4 Conclusions
52(5)
Acknowledgements
53(1)
References
53(4)
Computational studies of solid electrolyte interphase formation
57(31)
Martin Korth
1 Introduction
57(1)
2 Experimental investigations
58(1)
3 Computational investigations
59(3)
4 Static electronic structure theory based studies
62(6)
5 Classical molecular dynamics studies
68(4)
6 Dynamic electronic structure theory based studies
72(4)
7 Hybrid quantum/classical molecular dynamics studies
76(1)
8 Computational screening studies
77(3)
9 Summary and outlook
80(8)
Acknowledgements
82(1)
References
82(6)
Theoretical studies of special relativity in atoms and molecules
88(46)
Timo Fleig
1 Introduction
88(2)
2 Theory
90(16)
3 Methods
106(9)
4 Applications
115(10)
5 Concluding remarks
125(9)
Acknowledgements
126(1)
References
126(8)
A personal perspective on density-functional theory: 50 years young and stronger than ever
134(17)
Michael Springborg
Jan-Ole Joswig
1 Introduction
134(1)
2 Functionals
135(3)
3 Systems
138(2)
4 Excitations
140(2)
5 Dispersion
142(2)
6 Reference system
144(1)
7 Non-locality
145(1)
8 Exchange
146(2)
9 Conclusions
148(3)
References
148(3)
Density functional theory of chemical reactivity
151(24)
Patricio Fuentealba
Carlos Cardenas
1 Introduction
151(1)
2 Theoretical framework
151(8)
3 Recent advances
159(11)
4 Conclusions and perspectives
170(5)
Acknowledgements
170(1)
References
171(4)
Investigating dynamic interactions by multi-scale modelling: from theory to applications
175
Welchy Leite Cavalcanti
Paul-Ludwig Michael Noeske
1 Introduction: 21st century trends in material design and nanotechnological development
175(3)
2 Scale-comprehensive tools: simulation and material development
178(13)
3 Designing new materials by multi-scale modelling and experiments: case studies
191(5)
4 Summary and outlook
196
Acknowledgements
197(1)
References
197
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