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Valence Tautomeric Transition Metal Complexes
Valence d-orbital energies of the first row transition metals are close to the frontier π-orbital energies of o-benzoquinones. Complexes prepared...
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Structural Aspects of Spin Crossover. Example of the [FeIILn(NCS)2] Complexes
The interplay between the spin crossover and the structural properties of the complexes in the solid state is still under investigation. In...
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Modeling the hydration of proteins at different pH values
The atomic coordinates of proteins, for example, of the enzyme lysozyme as a small model protein, can be used for calculating analytically the exact...
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Intra-Solid and Inter-Solid Reactions of Molecular Crystals: a Green Route to Crystal Engineering
The thesis developed in this chapter is that reactions taking place between molecular solids or within molecular solids, or involving a molecular...
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Specific Structures Enabled by Metallocene Catalysis in Polyethenes
This chapter briefly describes the history of metallocene polymerisation catalysts. The behaviour of metallocenes, particularly in copolymerisation...
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Environmental Degradation of Polyethylene
The environmental degradation of polyethylene proceeds by synergistic action of photo- and thermo-oxidative degradation and biological activity....
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Ligand Field Theoretical Considerations
The phenomenon of the thermal spin transition, as observed for octahedral transition metal complexes having a d...
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Special Classes of Iron(II) Azole Spin Crossover Compounds
In this chapter, selected results obtained so far on Fe(II) spin crossover compounds of 1,2,4-triazole, isoxazole and tetrazole derivatives are...
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Angular momentum and spectral decomposition of ring currents: aromaticity and the annulene model
By a widely accepted criterion, an aromatic (anti-aromatic) π-conjugated system is one that sustains a global diatropic (paratropic) ring current...
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Materials Chemistry of Group 13 Nitrides
The OMVPE process has been used to grow thin films of group 13 nitrides, namely GaN, InN, and AlN. In recent years there has been a great deal of...
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Electron Spin Resonance Spectroscopy
The theoretical principles of the ESR technique and its application in the field of molecular sieve science are reviewed. The first part of this...
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DNA Electron Transfer Processes: Some Theoretical Notions
Charge motion within DNA stacks, probed by measurements of electric conductivity and by time-resolved and steady-state damage yield measurements, is...
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Polarons and Transport in DNA
It has been widely considered that the wavefunction of an extra electron or hole on the base stack of a DNA molecule is confined to a single site,...
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Heat Capacity Studies of Spin Crossover Systems
As the spin crossover phenomena occurring in Oh symmetry involve a transfer of electrons between the eg and t2g orbitals, the metal-to-ligand bond...
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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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Comparative modeling of giant annelid hemoglobins
The information provided by small-angle X-ray scattering, electron microscopy and hydrodynamics for the giant hemoglobins from different annelid...
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Characterization of bovine serum albumin/chlorogenic acid solution mixtures by analytical ultracentrifugation
The aim of this work was to investigate a possible interaction between bovine serum albumin (BSA) and chlorogenic acid (CGA) in KH2PO4/K2HPO4 buffer...
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Asymmetric Induction in Organic Photochemistry via the Solid-State Ionic Chiral Auxiliary Approach
After a brief introduction and summary of various methods of asymmetric induction in organic photochemistry, the main part of the review covers the...
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Monitoring Multidrug Resistance P-Glycoprotein Drug Transport Activity with Single-Photon Emission Computed Tomography and Positron Emission Tomography Radiopharmaceuticals
Multidrug resistance (MDR) mediated by overexpression of MDR1 P-glycoprotein (Pgp) is one of the best characterized transporter-mediated barriers to...