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Modern Density Functional Theory: A Tool For Chemistry
Density Functional Theory (DFT) is currently receiving a great deal of attention as chemists come to realize its important role as a tool for chemistry. This book covers the theoretical principles of DFT, and details its application to several contemporary problems. All current techniques are covered, many are critically assessed, and some proposals for the future are reviewed. The book demonstrates that DFT is a practical solution to the problems standard ab initio methods have with chemical accuracy.The book is aimed at both the theoretical chemist and the experimentalist who want to relate their experiments to the governing theory. It will prove a useful and enduring reference work.
Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments
Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Concepts and Methods in Modern Theoretical Chemistry
Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co
Unstable States in the Continuous Spectra. Analysis, Concepts, Methods and Results
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments
Theory of Heavy Ion Collision Physics in Hadron Therapy
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - Presents surveys of current topics in this rapidly developing field - Features detailed reviews written by leading international researchers - Focuses on the theory of heavy ion physics in medicine
Metallic Systems
Metallic systems are ubiquitous in daily life. They play key roles, for example, in the chemistry of many biomolecules, ionic solutions, nanoparticles, and catalytic processes. They may be in solid, liquid, or gaseous form. The interactions of other molecules with metal surfaces are of considerable importance. Each of these topics is addressed in M
Unstable States in the Continuous Spectra (II: Interpretation, Theory and Applications)
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This series provides a one-stop resource for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments
Advances in Quantum Chemistry
Advances in Quantum Chemistry, Volume 89 highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Updates in this release include Scattering of e± with Al, Ni, Cu, Ag, Pt, and Au atoms including the relativistic effects at 1 eV = Ei = 1 MeV, Chirped Pulse Control of Raman Coherence in Atoms and Molecules, and The Quantum Mechanical Non-adiabatic coupling Term as friction in the formation of DH2+. - Provides the authority and expertise of leading contributors from an international board of authors - Presents the latest release in Advances in Quantum Chemistry series - Updated release includes the latest information on this timely topic
Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. - Publishes articles, invited reviews and proceedings of major international conferences and workshops - Written by leading international researchers in quantum and theoretical chemistry - Highlights important interdisciplinary developments
