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Chemical Modelling: Applications and Theory Volume 9 [Hardback]

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Edited by (University of Saarland, Germany)
  • Formāts: Hardback, 227 pages, height x width: 234x156 mm, weight: 487 g, No
  • Sērija : Specialist Periodical Reports - Chemical Modelling Volume 9
  • Izdošanas datums: 31-Oct-2012
  • Izdevniecība: Royal Society of Chemistry
  • ISBN-10: 1849734127
  • ISBN-13: 9781849734127
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  • Cena: 392,77 €
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Chemical Modelling: Applications and Theory Volume 9Palielināt
  • Formāts: Hardback, 227 pages, height x width: 234x156 mm, weight: 487 g, No
  • Sērija : Specialist Periodical Reports - Chemical Modelling Volume 9
  • Izdošanas datums: 31-Oct-2012
  • Izdevniecība: Royal Society of Chemistry
  • ISBN-10: 1849734127
  • ISBN-13: 9781849734127
Citas grāmatas par šo tēmu:
Permanent link: https://www.kriso.lv/db/9781849734127.html
Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.


Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current chemical modelling methods and applications.
Preface v
Michael Springborg
Uncovering molecular secrets of ionic liquids
1(24)
Stefan Zhan
Barbara Kirchner
1 Introduction
1(1)
2 Choice of a suited computational method
2(3)
3 Functionalizing ionic liquids for a low melting point or low viscosity
5(5)
4 Ionic liquids and water
10(2)
5 Ionic liquids and carbon dioxide
12(2)
6 Surface of ionic liquids
14(1)
7 Summary
15(10)
Acknowledgements
15(1)
References
15(10)
Interaction-induced electric properties
25(36)
George Maroulis
1 Introduction
25(2)
2 Interaction-induced electric properties from finite-field calculations: A conventional approach
27(2)
3 Theoretical calculations of interaction-induced electric moments and (hyper) polarizabilities
29(27)
4 Conclusions and some future challenges
56(5)
References
56(5)
Modeling biological cells
61(31)
Raja Paul
1 Introduction
61(3)
2 Dynamics of cytoskeletal filaments
64(6)
3 Molecular motors
70(2)
4 Adherent cell shape
72(5)
5 Cell polarization, migration and rupture of adhesions
77(3)
6 Stress fiber generation
80(2)
7 The stress intercellular interaction and pattern formation
82(5)
8 Discussion
87(5)
References
89(3)
Particle based multiscale simulation methods and applications
92(43)
Sudip Roy
1 Introduction
92(3)
2 Coarse graining based on potentials derived from all atomistic molecular dynamics simulations
95(22)
3 Adaptive resolution multiscale simulation in the same simulation box
117(6)
4 Multiscale simulation by parameter transfer from smaller to larger scale
123(6)
5 Conclusion and outlook
129(6)
Acknowledgement
130(1)
References
130(5)
Size-dependent electronic structure of semiconductor nanoparticles
135(33)
Sougata Pal
Sunandan Sarkar
Supriya Saha
Pranab Sarkar
1 Introduction
135(1)
2 Why are they different?
136(1)
3 Some early theoretical studies
137(1)
4 Electronic structure of bare bulk-like semiconductor nanoparticles
138(7)
5 Electronic structure of hollow and ring-like clusters
145(3)
6 Electronic structure of passivated semiconductor nanoparticles
148(5)
7 Electronic structure of core/shell semiconductor nanoparticles
153(5)
8 Electronic structure of alloyed nanoparticles
158(5)
9 Conclusions and outlook
163(5)
Acknowledgements
164(1)
References
164(4)
On choosing the best density functional approximation
168(18)
Bartolomeo Civalleri
Davide Presti
Roberto Dovesi
Andreas Savin
1 Introduction
168(3)
2 Classical measures
171(2)
3 Robust statistics
173(3)
4 Trends
176(2)
5 Reference data
178(2)
6 Conclusion
180(6)
Appendix
182(1)
Acknowledgment
183(1)
References
184(2)
Molecular dynamics simulation of ionic liquids adsorbed onto a solid surface and confined in nanospace
186
Maolin Sha
Qiang Dou
Guozhong Wu
1 Introduction
186(1)
2 Basis of MD simulation methods for ionic liquids
187(6)
3 Ionic liquids at the solid surface
193(8)
4 Ionic liquids confined in nanospace
201(10)
5 Summary and outlook
211
Acknowledgement
212(1)
References
212
Prof. Dr. Michael Springborg heads up of the three groups in Physical Chemistry at the University of Saarland where the main activities concentrate on teaching and research. The major part of Prof. Dr. Michael Springborg's research concentrates on the development and application of theoretical methods, including accompanying computer programs, for the determination of materials properties. Quantum theory forms the theoretical foundation for most of our work. The materials of the group's interest range from atoms, via clusters and polymers, to solids. They study their structural, electronic, energetic, and opitcal properties.