Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become t
The world is made up of structures too small to see with the naked eye, too small tosee even with an electron microscope. Einstein established the reality of atoms and molecules in theearly 1900s. How
A technique that is useful in the study of pharmaceutical products and biological molecules, polarization IR spectroscopy has undergone continuous development since it first emerged almost 100 years a
Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definitio
The theoretical methods of quantum chemistry have matured to the point that accurate predictions can be made and experiments can be understood for a wide range of important gas-phase phenomena. A larg
Understanding the molecular interactions responsible for chiral recognition is of primary importance in life chemistry. Gas-phase experiments on either neutral or ionic adducts of chiral molecules all
Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become eas
This book covers the structure and classification of adhesion molecules in relation to signaling pathways and gene expression. It discusses immunohistochemical localization, neutrophil migration, and
Answering the need to facilitate quantum-chemical calculations of systems with thousands of atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) method in 1999. Today,
This volume was originally published in 1973. The nature of the non-symmetry determined aspects of ligand-field theory receives inadequate treatment in most texts. This book is concerned with the nature of the ligand-field parameters used to describe the electronic properties of transition metal complexes having cubic and lower symmetries. These radial parameters constitute the non-symmetry-determined part of ligand-field theory. Symmetry-based properties are discussed here only to emphasize the separate roles of splitting factors and symmetry. The reader is assumed to be familiar with the usual approach to ligand-field theory and with elementary group theory.
The world is made up of structures too small to see with the naked eye, too small to see even with an electron microscope. Einstein established the reality of atoms and molecules in the early 1900s.
This series presents critical reviews of the present position and future trends in modern chemical research. It contains short and concise reports on chemistry, each written by the world renowned expe
A revised and updated English version of a postgraduate textbook that has grown out of several years of classroom development. The term "inorganic" is used in a broad sense as the book covers the str
Haaland (chemistry, U. of Oslo) concentrates on bond distances, bond energies and coordination geometries in this systematic description of about 300 representative compounds in Groups 1 and 2 and 12
An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Com
Low molar mass organic materials and polymers exhibit a range of physical properties that are dependent on their ability to undergo self organisation. The degree and extent of the molecular organisat
Molecular surface science has made enormous progress in the past 30 years. The development can be characterized by a revolution in fundamental knowledge obtained from simple model systems and by an ex
Still a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has now updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest ch
