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E-raamat: Chemical Modelling: Volume 12

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Edited by (Dresden University of Technology, Germany), Edited by (University of Saarland, Germany)
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Chemical Modelling: Volume 12Suurem pilt
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Chemical Modelling covers a wide range of disciplines and is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments and current opinion in the applications and theory of chemical modelling.

Chemical Modelling covers a wide range of disciplines and this Specialist Periodical Report is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments and current opinion in the applications and theory of chemical modelling. The topics covered are wide ranging with authors writing on clusters to modelling nanotubes and dynamics. Containing both comprehensive and critical reviews, this volume is an essential resource and convenient reference for any research group active in the field or chemical sciences library.
Preface vii
Michael Springborg
Jan-Ole Joswig
Toward accurate coarse-graining approaches for protein and membrane simulations
1(52)
Michele Cascella
Stefano Vanni
1 Introduction
1(4)
2 Coarse-grained modelling: basic ideas
5(1)
3 Protein representations
6(20)
4 Lipids and membranes
26(15)
5 Final remarks
41(12)
Acknowledgements
42(1)
References
42(11)
Chemical bonding in solids: recovering chemical concepts in the realm of infinite periodic structures
53(31)
Alexey I. Baranov
Robert Ponec
Miroslav Kohout
1 Introduction
53(4)
2 On interpretation of the hole part of the pair density
57(2)
3 Analytical model of chemical bonding in solids
59(7)
4 Chemical bonding analysis from DFT calculations
66(15)
5 Conclusion
81(3)
References
82(2)
Vibrational quantum dynamics at metallic surfaces
84(35)
Jean Christophe Tremblay
1 Introduction
84(2)
2 Dynamics in the condensed phase
86(4)
3 Non-adiabatic vibrational dynamics through selected applications
90(22)
4 Conclusion
112(7)
References
114(5)
Theoretical studies of supercapacitors
119(32)
Mathieu Salanne
1 Introduction
119(4)
2 Methods
123(8)
3 Results
131(13)
4 Conclusion and perspectives
144(7)
References
145(6)
Nanotubes with well-defined structure: imogolites
151(33)
Luciana Guimaraes
Maicon P. Lourenco
Helio A. Duarte
1 Introduction
151(2)
2 Synthesis and formation mechanism
153(8)
3 Computational aspects of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method
161(5)
4 Structures and stability
166(10)
5 Electronic and mechanical properties
176(2)
6 Final remarks
178(6)
Acknowledgements
180(1)
References
180(4)
Application of DFT modeling in Fischer--Tropsch synthesis over Co-based catalysts
184(35)
Xin-Chao Xu
Pengfei Tian
Yong Cao
Jing Xu
Yi-Fan Han
1 Introduction
184(1)
2 Surface chemistry of Co
185(13)
3 FTS mechanisms
198(8)
4 Catalyst deactivation
206(8)
5 Conclusions and perspectives
214(5)
References
215(4)
Structure prediction and its applications in computational materials design
219(30)
Qiang Zhu
Artem R. Oganov
Qingfeng Zeng
Xiangfeng Zhou
1 Introduction
219(1)
2 Methodology
219(6)
3 Recent developments
225(6)
4 Applications
231(11)
5 Outlook
242(7)
Acknowledgements
244(1)
References
244(5)
Ab initio global optimization of clusters
249(44)
Jijun Zhao
Xiaoming Huang
Ruili Shi
Lingli Tang
Yan Su
Linwei Sai
1 Introduction
249(1)
2 Genetic algorithm
250(15)
3 Basin hopping
265(11)
4 Other methods
276(9)
5 Summary and perspective
285(8)
Acknowledgements
286(1)
References
286(7)
Nitrogen- and phosphine-binding ligands in interaction with gold atoms, clusters, nanoparticles and surfaces
293(46)
Doreen Mollenhauer
1 Introduction
293(3)
2 Computational approaches
296(3)
3 Ligand binding in gold complexes
299(13)
4 Bonding in small gold clusters
312(11)
5 Bonding to larger nanoparticles and surfaces
323(13)
6 Bonding at different scales
336(1)
7 Conclusions
337(2)
References 339
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