Practical Aspects of Computational Chemistry IV

• Corporate Author: SpringerLink (Online service)
• Other Authors: Leszczynski, Jerzy (Editor), Shukla, Manoj K. (Editor)
• Format: Electronic eBook
• Language: English
• Published: Boston, MA : Springer US : Imprint: Springer, 2016.
• Subjects: Chemistry.; Physical chemistry.; Chemistry, Physical and theoretical.; Materials > Surfaces.; Thin films.; Theoretical and Computational Chemistry.; Surfaces and Interfaces, Thin Films.; Physical Chemistry.

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...

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).