Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.
The second edition of this successful machine vision textbook is completely updated, revised and expanded by 35% to reflect the developments of recent years in the fields of image acquisition, machine vision algorithms and applications. The new content includes, but is not limited to, a discussion of new camera and image acquisition interfaces, 3D sensors and technologies, 3D reconstruction, 3D object recognition and state-of-the-art classification algorithms. The authors retain their balanced approach with sufficient coverage of the theory and a strong focus on applications. All examples are based on the latest version of the machine vision software HALCON 13.
This book presents the electrical models for the different elements of a photonic microwave link like lasers, external modulators, optical fibers, photodiodes and phototransistors. The future trends of these components are also introduced: lasers to VCSEL, external modulators to electro-absorption modulators, glass optical fibers to plastic optical fibers, photodiodes to UTC photodiodes or phototransistors. It also describes an original methodology to evaluate the performance of a microwave photonic link, based on the developed elcetrical models, that can be easily incorporated in commercial electrical circuits simulation software to simulate this complete link.
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.
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