Practical Aspects of Computational Chemistry IV
The editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational algorithms and hardware as wel...
| Other Authors: | , |
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| Format: | eBook |
| Language: | English |
| Published: |
New York, NY
Springer US
2016, 2016
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| Edition: | 1st ed. 2016 |
| Subjects: | |
| Online Access: | |
| Collection: | Springer eBooks 2005- - Collection details see MPG.ReNa |
Table of Contents:
- Relativistic Effects and Quantum Electrodynamics in Chemistry
- How Can One Locate the Global Energy Minimum for Hydrogen-bonded Clusters?
- Optical Parameters of p-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory
- A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately
- Methods for Computing ro-Vibrational Energy Levels
- Effectively Unpaired Electrons for Singlet States: from Diatomics to Graphene Nanoclusters.-Assembly of Carbon-based Nanodevices
- Computational Mechanochemistry
- Hydrogen Bond and Other Lewis Acid – Lewis Base Interactions – Mechanisms of Formation
- Iodine Contained Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions
- Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al2O3
- Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features - Property / Activity Relationships (QFPRs/QFARs)