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Transient Changes in Molecular Geometries and How to Model Them Simulating C…
This thesis examines various aspects of excess excitation energy dissipation via dynamic changes in molecular structure, vibrational modes and solvation. The computational work is carefully described and the results are compared to experimental data obtained using femtosecond spectroscopy and x-ray scattering. The level of agreement between theory and experiment is impressive and provides both …
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- 978-3-319-18747-1
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The DV-Xα Molecular-Orbital Calculation Method
This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
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- 1
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- 978-3-319-11185-8
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- X, 361, 146 b/w illustrations, 59 illustrations in colour
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Thom H. Dunning, Jr. A Festschrift from Theoretical Chemistry Accounts
In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable c…
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- 978-3-662-47051-0
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Theoretical Modeling of Inorganic Nanostructures Symmetry and ab-initio Calc…
This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolle…
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- 978-3-662-44581-5
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Synthesis and Original Reactivity of Copper and Gold Complexes
This thesis addresses the coordination chemistry and reactivity of copper and gold complexes with a focus on the elucidation of (i) the metal-mediated activation of σ-bonds and (ii) the migratory insertion reaction. Both processes are of considerable importance in organometallic chemistry, but remain elusive for Cu and Au complexes. In this work, the author contributes significant advances: Th…
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- ISBN/ISSN
- 978-3-319-18690-0
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- XXVI, 224
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- Springer Theses
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