Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

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.

Entropy. --- Chemistry --- Physics --- Physical Sciences & Mathematics --- Physical & Theoretical Chemistry --- Thermodynamics --- Condensed matter. --- Complex compounds. --- Complexes (Chemistry) --- Compounds, Complex --- Condensed materials --- Condensed media --- Condensed phase --- Materials, Condensed --- Media, Condensed --- Phase, Condensed --- Chemistry. --- Chemometrics. --- Chemistry, Physical and theoretical. --- System theory. --- Thermodynamics. --- Theoretical and Computational Chemistry. --- Complex Systems. --- Math. Applications in Chemistry. --- Statistical Physics and Dynamical Systems. --- Liquids --- Matter --- Solids --- Statistical physics. --- Mathematics. --- Mathematical statistics --- Physical sciences --- Chemistry, Physical and theoretical --- Dynamics --- Mechanics --- Heat --- Heat-engines --- Quantum theory --- Statistical methods --- Dynamical systems. --- Chemistry, Analytic --- Analytical chemistry --- Dynamical systems --- Kinetics --- Mathematics --- Mechanics, Analytic --- Force and energy --- Statics --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Measurement

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

A comprehensive treatment of the characterisation techniques used in investigating inorganic and organic molecules that interact with biomolecules is presented to the reader in a clear fashion. The work consists of two parts: (i) synthetic aspects of metallointercalators along with targeting and improving transport and (ii) the various techniques that are used for probing their interactions, such as; DNA-NMR, PGSE-NMR, DNA ESI-MS, Linear and Circular Dichroism, Fluorescence Spectroscopy, Confocal Microscopy, Viscosity, TGA and dialysis, Microarrays, biological analysis. Chapters are devoted to the synthesis and the techniques used to study the interactions of inorganic complexes with biomolecules. Considerably detailed examples are used to help illustrate the application of these techniques. This book is a useful resource for an array of inorganic and organic advanced undergraduate and graduate courses and for researchers in drug discovery.

Biochemistry. --- Chemistry, Inorganic. --- Chemistry, Organic. --- DNA replication. --- DNA-ligand interactions --- Clathrate compounds --- Transition metal complexes --- Genetic regulation --- Organic Chemicals --- Spectrum Analysis --- Indicators and Reagents --- Inorganic Chemicals --- Natural Science Disciplines --- Laboratory Chemicals --- Chemicals and Drugs --- Disciplines and Occupations --- Chemistry Techniques, Analytical --- Specialty Uses of Chemicals --- Investigative Techniques --- Analytical, Diagnostic and Therapeutic Techniques and Equipment --- Chemical Actions and Uses --- Organometallic Compounds --- Chemistry --- Magnetic Resonance Spectroscopy --- Intercalating Agents --- Human Anatomy & Physiology --- Physical Sciences & Mathematics --- Health & Biological Sciences --- Inorganic Chemistry --- Animal Biochemistry --- Clathrate compounds. --- Cage inclusion compounds --- Clathrate inclusion compounds --- Clathrates --- Intercalation compounds --- Chemistry. --- Pharmacy. --- Spectroscopy. --- Inorganic chemistry. --- Physical chemistry. --- Inorganic Chemistry. --- Biochemistry, general. --- Physical Chemistry. --- Spectroscopy/Spectrometry. --- Complex compounds --- Molecular sieves --- Chemistry, inorganic. --- Chemistry, Physical organic. --- Analysis, Spectrum --- Spectra --- Spectrochemical analysis --- Spectrochemistry --- Spectroscopy --- Chemistry, Analytic --- Interferometry --- Optics --- Radiation --- Wave-motion, Theory of --- Absorption spectra --- Light --- Spectroscope --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Biology --- Medical sciences --- Medicine --- Drugs --- Materia medica --- Pharmacology --- Inorganic chemistry --- Inorganic compounds --- Qualitative --- Composition --- Spectrometry --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Analytical chemistry