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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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Structural and Electronic Properties of Selected Fulleride Salts
The study of strongly correlated electron systems is at the forefront of contemporary condensed matter research because such materials, which include...
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Thermal Spin Crossover in Mn(II), Mn(III), Cr(II) and Co(III) Coordination Compounds
This chapter considers thermal spin crossover occurring in transition metal compounds other than those of Fe(II), Fe(III) and Co(II). Unusual...
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Isokinetic and Isoequilibrium Relationships in Spin Crossover Systems
A thorough statistical mechanical analysis of sources of variations and correlations in ΔE 0 and ΔS 0 of spin crossover...
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Towards Spin Crossover Applications
In this chapter we attempt to review the potential for the application of the spin crossover (SCO) phenomenon in various domains, such as molecular...
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Triplet Emitters for OLED Applications. Mechanisms of Exciton Trap** and Control of Emission Properties
Triplet emitter materials present attractive possibilities for optimizations of organic/organometallic light emitting diodes (OLEDs). This is due to...
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Hydrogen-Bond-Mediated Template Synthesis of Rotaxanes, Catenanes, and Knotanes
The synthesis of rotaxanes, catenanes, and trefoil knotanes can only be efficiently accomplished, when a suitable template effect is used that...
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Ferrocene–Peptide Bioconjugates
This chapter sketches an outline of ferrocene–peptide bioconjugates. A variety of ferrocene–peptide bioconjugates have been designed to induce...
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Catalytic Nickel–Iron–Sulfur Clusters: From Minerals to Enzymes
The geochemical theory of the origin of life proposes that primordial, pre-biotic reactions were carried out in a metal-sulfide-rich environment...
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Intermolecular Interactions via Perturbation Theory: From Diatoms to Biomolecules
This article is devoted to the most recent, i.e. taking place within the last few years, theoretical developments in the field of intermolecular...
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Poly(mercaptoimidazolyl)borate Complexes of Cadmium and Mercury
The coordination chemistry of bis- and tris(mercaptoimidazolyl)borate ligands with both main-group and transition metals is rapidly expanding....
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Carbene Complexes of Heme Proteins and Iron Porphyrin Models
The possible formation of carbene complexes of cytochromes P450 enzymes in various metabolisms of xenobiotics is first described. In view of these...
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Sequentially Palladium-Catalyzed Processes
Sequentially palladium-catalyzed reactions consist of combinations of identical, related, or significantly different palladium-catalyzed processes...
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Structural Aspects of Layered Double Hydroxides
Layered double hydroxides (LDHs) have been known for a considerable time and have been widely studied. The basic features of their structure,...
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n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters
A new methodology is proposed in which large basis set MP2-level calculations can be extended to water clusters with as many as 50 monomers. The...
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Multiporphyrin ArraysAssembled Through Hydrogen Bonding
Although relatively weak in isolation, composite H-bonds can be used as an advantage for the assembly of relatively robust and well-defined arrays...
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Axial Coordination to Metalloporphyrins Leading to Multinuclear Assemblies
The use of axial coordination to metalloporphyrins is discussed on the basis of constructing multinuclear complexes. Starting with single...
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Mercury Removal from Water
Mercury pollution in water is a serious threat to natural ecosystems. Various methods and technologies are in use to remove mercury from the...