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'Shape in Chemistry' looks at molecular shape from a unique perspective: It introduces the reader to the topological concepts and methods of precise shape characterization that are applicable for direct, non-visual description and analysis of general molecular shapes. The author provides a pictorial introduction to all the topological tools necessary for the subjects discussed. Mathematical description is also provided at an easily comprehensible level. New concepts are introduced beginning at the familiar level of stereochemistry and lead on to more advanced topological shape analysis...

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 quantum mechanical properties of simple of a few atoms to molecular optical activity, asymmetric synthesis, systems and the folding pattern of proteins. Chirality, in both the geometrical and the topological sense, has also been the subject of investigations in various branches of mathematics. In particular, new developments in a branch of topology, called knot theory, as well as in various branches of discrete...

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 quantum mechanical properties of simple of a few atoms to molecular optical activity, asymmetric synthesis, systems and the folding pattern of proteins. Chirality, in both the geometrical and the topological sense, has also been the subject of investigations in various branches of mathematics. In particular, new developments in a branch of topology, called knot theory, as well as in various branches of discrete...

In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development.
Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches.
This book covers topics in quantum similarity approaches, electron density shape analysis methods, and...

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 Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as...

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 Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as...

"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general...

"Linear-Scaling Techniques in Computational Chemistry and Physics" summarizes recent progresses in linear-scaling techniques and their applications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory.

The first chapter provides an overview of the present state of the linear-scaling methodologies and their applications, outlining hot topics in this field, and pointing to expected developments in the near future. This general...