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E-grāmata: Chemical Modelling: Applications and Theory, Volume 10

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Edited by (Dresden University of Technology, Germany), Edited by (University of Saarland, Germany)
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Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials.

The tenth volume of the series brings Jan Ole Joswig to the editorial team, and a wealth of new reviews spanning several disciplines. For example, materials scientists will benefit from the review on Inverse Molecular Design for Materials and Modelling PAHs will be of interest to environmental scientists. Other reviews have detailed focus on modelling, such as Reaction Kinetics and Accurate Modelling of Electric Properties of Polyatomic molecules from the first principles.

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.



Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling.
Preface v
Michael Springborg
Jan-Ole Joswig
Inverse molecular design for materials discovery
1(31)
Dequan Xiao
Ingolf Wamke
Jason Bedford
Victor S. Batista
1 Introduction
1(1)
2 Strategies in inverse molecular design
2(12)
3 Recent applications
14(13)
4 Conclusions
27(5)
References
28(4)
Complete basis set results in electron correlation methods using F12 theory
Andreas Kohn
1 Scope of F12 theory
32(1)
2 Electron-electron cusp conditions
33(3)
3 Main elements of F12 theory
36(16)
4 Applications of F12 theory
52(5)
5 Current frontiers in Fl2 theory
57(2)
6 Final remarks
59(5)
References
60(4)
Reactive intermediates with large amplitude degrees of freedom
64(38)
Rex T. Skodje
1 Introduction
64(1)
2 Pre-reactive and post-reactive van der Waals molecules
65(17)
3 Torsional motion in complexes and transition states
82(16)
4 Conclusion
98(4)
Acknowledgements
99(1)
References
99(3)
Modelling electron quantum dynamics in large molecular systems
102(25)
Diego A. Hoff
Luis G. C. Rego
1 Introduction
102(2)
2 Semiempirical molecular orbital theory
104(1)
3 Quantum dynamics methods
105(1)
4 Tight-binding quantum chemical hamiltonian
106(4)
5 Time propagation of electronic wavepackets in dynamic tight-binding models
110(8)
6 Parametrisation
118(5)
7 Conclusions
123(4)
Acknowledgments
123(1)
References
123(4)
Modelling polycyclic aromatic hydrocarbons and their derivatives
127(26)
Mathias Rapacioli
1 Polycyclic aromatic hydrocarbons
127(2)
2 Electronic description
129(4)
3 Properties of isolated molecules
133(2)
4 Growth of PAH
135(1)
5 Reactivity and chemical role of PAH
136(2)
6 PAH clusters
138(5)
7 PAH complexes
143(2)
8 Conclusion
145(8)
References
146(7)
Surface reactivity of the sulfide minerals
153(30)
Guilherme Ferreira de Lima
Heitor Avelino de Abreu
Helio Anderson Duarte
1 Mineral sulfides
153(4)
2 Computational approach
157(6)
3 Acid mine drainage
163(7)
4 Chalcopyrite leaching
170(7)
5 Final remarks
177(6)
Acknowledgments
178(1)
References
178(5)
Electric dipole moments of small polyatomic molecules from first principles
183
Sergei N. Yurchenko
1 Introduction
183(1)
2 Theory: electric dipole intensities of polyatomic molecules
184(1)
3 Triatomic molecules
185(14)
4 Tetratomic molecules
199(18)
5 Pentatomics
217(5)
6 Conclusion
222(1)
7 ab initio methods
223
Acknowledgment
223(1)
References
223
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