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Outlook and Perspectives
Nuclear resonant scattering has significantly benefitted from the development of third-generation synchrotron radiation sources. This trend will...
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Methods and Instrumentation
On the basis of the given brilliances of present-day synchrotron radiation sources one easily estimates that they should be ideally suited for...
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PAEs with Heteroaromatic Rings
This article reviews the synthesis and chemical properties of poly(aryleneethynylene)s, PAEs, consisting of sulfur-containing heteroaromatic rings...
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Efficient Methods to Compute Long-Range Interactions for Soft Matter Systems
An extensive introduction to the topic of how to compute long-range interactions efficiently is presented. First, the traditional Ewald sum for 3D...
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Electrochemistry and Electrogenerated Chemiluminescence of Semiconductor Nanocrystals in Solutions and in Films
A retrospective overview of electrochemical studies of semiconductor nanocrystals (NCs) is given. The electrochemical behavior of monodisperse NCs...
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Probing Hydrogen Bonding in Solids Using Solid State NMR Spectroscopy
Solid state nuclear magnetic resonance (NMR) spectroscopy is a powerful and versatile technique for probing structural and dynamic properties of...
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Survey of Enzymological Data on ODCase
OMP decarboxylase (ODCase) has been the subject of enzymological, structural, and theoretical studies for several decades, yet its highly proficient...
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Electrophoretic mobility of colloidal particles in salt-free media
It is shown that the electrophoretic mobility μ of dilute spherical colloidal particles of radius a, carrying charge Q in a salt-free medium...
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Liquid Crystalline Polymers by Metathesis Polymerization
Liquid crystalline polymers (LCPs) have gained attention as materials with interesting optical, mechanical and rheological properties. This review...
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Regioselective Polymerization of 1-Alkynes and Stereoselective Cyclopolymerization of α,ω-Heptadiynes
Metathesis-based polymerizations of 1-alkynes and cyclopolymerizations of 1,6-heptadiynes using late transition metal catalysts are reviewed. Results...
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The Zintl–Klemm Concept Applied to Cations in Oxides. II. The Structures of Silicates
The structures of ternary and quaternary silicates are revisited on the basis of the Zintl–Klemm concept and the Pearson's generalised octet rule....
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Intraband Spectroscopy and Semiconductor Nanocrystals
This chapter reviews intraband spectroscopy as it has been applied to semiconductor nanocrystals synthesized by colloid methods.
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Application of Evolutionary Algorithms to Global Cluster Geometry Optimization
This contribution focuses upon the application of evolutionary algorithms to the nondeterministic polynomial hard problem of global cluster geometry...
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Prediction of Crystal Structures Using Evolutionary Algorithms and Related Techniques
Methods, evolutionary and systematic search approaches, and applications of crystal structure prediction of closest-packed and framework materials...
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Molecular Containers: Design Approaches and Applications
The design and synthesis of molecular containers is playing an increasing role in the selective removal and detection of species within solution. The...
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Crystallographic Studies of Native and Mutant Orotidine 5′phosphate Decarboxylases
This review aims to use the results of an approach combining crystallographic structure analysis with mutational studies as a framework for the...
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Appendix
This section deals with the calculation of the energy eigenvalues of the nuclear hyperfine interaction that are required for determination of the...
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10. Computational Materials Science with Materials Studio $^{\rlap{\LARGE\(\circ\)}\,\hskip.5pt\raise3pt\hbox{\tiny\rm R}}\,$ : Applications in Catalysis
In this article, developments in the primary ab initio quantum mechanics codes (CASTEP and DMol3) to solve critical problems in materials design and...
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2. The Essentials of Density Functional Theory and the Full-Potential Local-Orbital Approach
Density functional theory for the ground state energy in its modern understanding which is free of representability problems or other logical...
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6. Symmetry Properties of Electronic and Photonic Band Structures
Group theoretical investigations have a huge potential to simplify calculations in solid state theory. We will discuss the application of group...