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Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict …
In the study of various phenomena in nature, the concept of similarity plays a fundamental role. Chemistry is no exception; the similarity of molecules, both in their physical …
The theme of 'escape from metastable states', either via noise-assisted hop- ping and/or quantum tunneling, is pivotal to many scientific disciplines. It impacts on …
Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including …
The progress in computer technology during the last 10-15 years has enabled the performance of ever more precise quantum mechanical calculations related to structure and …
Molecular chirality is one of the fundamental aspects of chemistry. Chirality properties of molecules have implications in a wide variety of subjects, ranging from the basic …
The development of "high-tech" materials in contemporary industries is deeply related to a detailed understanding of specific surface properties of catalysts which make particular …
Until the early seventies, tautomeric i. e. fast and reversible rearrangement reactions accompanied by migrations of carbon-centered groups - were practi- cally unknown. For a long …
The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density …
Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool …