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E-raamat: Chemical Modelling: Volume 14

Edited by (Dresden University of Technology, Germany), Edited by (University of Saarland, Germany)
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Chemical Modelling: Volume 14Suurem pilt
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Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, 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.

Chemical Modelling covers a wide range of hot topics and active areas in computational chemistry and related fields and this book provides 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 this area.
Preface v
Michael Springborg
Jan-Ole Joswig
Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds
1(42)
Heike Fliegl
Rashid Valiev
Fabio Pichierri
Dage Sundholm
1 Introduction
1(2)
2 Experimental methods
3(1)
3 Theoretical characterizations
4(7)
4 Applications
11(22)
5 Outlook
33(10)
Acknowledgements
34(1)
References
34(9)
Atomistic modeling for molecular electronics and spintronics: successes and challenges
43(28)
Carmen Herrmann
1 Introduction
43(2)
2 Interplay between nuclear and electronic degrees of freedom
45(5)
3 Molecule--electrode and molecule--molecule interactions
50(2)
4 Signatures of spin in electron transport
52(8)
5 How accurate do we need to be?
60(3)
6 Conclusion
63(8)
Acknowledgements
64(1)
References
64(7)
Recent progress on fermionic exchange symmetry
71(36)
Carlos L. Benavides-Riveros
1 Introduction
71(2)
2 The generalization of the Pauli exclusion principle
73(6)
3 Physical relevance of the generalized Pauli principle
79(3)
4 Reconstructing quantum states from 1-particle information
82(5)
5 Stability of the selection rule
87(2)
6 Quasipinning and correlation energy
89(2)
7 Natural extension of Hartree--Fock
91(4)
8 Further applications
95(3)
9 Summary and conclusion
98(9)
Appendix A A brief history of polytopes in quantum mechanics
101(1)
Acknowledgements
102(1)
References
102(5)
Dynamics and electronic structure of atomic clusters
107(19)
Patricio Fuentalba
Roberto Donoso
Carlos Cardenas
1 Introduction
107(7)
2 Results
114(9)
3 Conclusions
123(3)
Acknowledgements
124(1)
References
124(2)
Clusters as catalysts: advantages and challenges
126(36)
Shuchi Gupta
Navjot Kaur
Indu Kumari
Neetu Goel
1 Introduction
126(2)
2 Computational aspects
128(6)
3 Metallic clusters
134(5)
4 Catalytic reactivity of TMO clusters
139(14)
5 Outlook and challenges
153(9)
Acknowledgements
155(1)
References
155(7)
Modeling the oxidation mechanism of pyrite and arsenopyrite -- connection to acid rock drainage
162(33)
Helio Anderson Duarte
Egon Campos Dos Santos
Juliana Cecilia de Mendonca Silva
Guilherme Ferreira de Lima
Heitor Avelino de Abreu
1 Introduction
162(3)
2 Methodology
165(8)
3 Pyrite and arsenopyrite -- bulk and surfaces
173(4)
4 Mechanism of pyrite oxidation
177(4)
5 Oxidation mechanism of arsenopyrite
181(4)
6 Pyrite/arsenopyrite interface
185(4)
7 Final remarks
189(6)
References
189(6)
Energetic processing of PAHs: isomerisation and dissociation
195(22)
Aude Simon
Mathias Rapacioli
1 Introduction
195(4)
2 Dissociation of PAHs
199(7)
3 Isomerisation vs dissociation
206(5)
4 Conclusion
211(6)
References
211(6)
From graphene to borophene the fascinating 2D materials
217
Ihsan Boustani
1 Introduction
217(1)
2 Graphene
217(16)
3 Borophene
233
References
252
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