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Multiconfigurational Quantum Chemistry
The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.
Quantum Inorganic Chemistry
A discussion of recent developments in all aspects of computational chemistry.
Trends and Perspectives in Modern Computational Science
Contains a collection of the lectures of the invited speakers presented at the International Conference of Computational methods in Science and Engineering (ICCMSE 2006), held in Chania, Greece, October 2006. This book presents developments of Computational Science pertinent to Physics, Chemistry, Biology, Medicine, Mathematics and Engineering.
Quantum Chemistry and Dynamics of Excited States
An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and undergraduate students, Quantum Chemistry and Dynamics of Excited States: Methods and Applications reports the most updated and accurate theoretical techniques to treat electronic excited states. From methods to deal with stationary calculations through time-dependent simulations of molecular systems, this book serves as a guide for beginners in the field and knowledge seekers alike. Taking into account the most recent theory developments and representative applications, it also covers the often-overlooked gap between theoretical and computational chemistry. An ex...
The Peregrine Profession
In The Peregrine Profession Per-Olof Grönberg offers an account of the pre-1930 transnational mobility of engineers and architects educated in the Nordic countries 1880-1919. Outlining a system where learning mobility was more important than labour market mobility, the author shows that more than every second graduate went abroad. Transnational mobility was stronger from Finland and Norway than from Denmark and Sweden, partly because of slower industrialisation and deficiencies in the domestic technical education. This mobility included all parts of the world but concentrated on the leading industrial countries in German speaking Europe and North America. Significant majorities returned and became agents of technology transfer and technical change. Thereby, these mobile graduates also became important for Nordic industrialisation
Koordinationschemie
Dieses Lehrbuch bietet Studierenden im Bachelor-Studiengang Chemie einen idealen Einstieg in das Thema, behandelt als Abschluss aber auch relevante Themen aus der aktuellen Forschung, so dass auch Studierende höherer Semester angesprochen werden.
Reviews in Computational Chemistry, Volume 25
VOLUME 25 Reviews in Computational Chemistry Kenny B. Lipkowitz and Thomas R. Cundari This Volume, Like Those Prior To It, Features Pedagogically Driven Reviews By Experts In Various Fields Of Computational Chemistry. Volume 25 Contains: Eight Chapters Covering The Glass Transition In Polymer Melts, Atomistic Modeling Of Friction, The Computation Of Free Volume, Structural Order And Entropy Of Liquids And Glasses, The Reactivity Of Materials At Extreme Conditions, Magnetic Properties Of Transition Metal Clusters, Multiconfigurational Quantum Methods For The Treatment Of Heavy Metals, Recursive Solutions To Large Eigenvalue Problems, And The Development And Uses Of Artificial Intelligence In ...
New Methods in Computational Quantum Mechanics
The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make ...
