Practical Aspects of Computational Chemistry IV

Häftad, Engelska, 2018

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2018-05-26
Mått:155 x 235 x 21 mm
Vikt:690 g
Format:Häftad
Språk:Engelska
Antal sidor:398
Förlag:Springer-Verlag New York Inc.
ISBN:9781493979530

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Mer om författaren

Prof. J Leszczynski - Series Editor of COCH, Prof. of Chem at Jackson State University Dr. Manoj Shukla, US Army Engineer, R&D Centre

Innehållsförteckning

Relativistic Effects and Quantum Electrodynamics in Chemistry.- How Can One Locate the Global Energy Minimumfor Hydrogen-bonded Clusters?.- OpticalParameters of p-Conjugated Oligomer Chains from the Semiempirical LocalCoupled-Cluster Theory.- A Critical Lookat Methods for Calculating Charge Transfer Couplings Fast and Accurately.- Methods for Computing ro-Vibrational EnergyLevels.- Effectively Unpaired Electrons for Singlet States: from Diatomics to GrapheneNanoclusters.-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-iodidewith Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions.- Detailed Atomistic Modeling ofSi(110) Passivation by Atomic Layer Deposition of Al2O3.- Development of the Latest Tools for Buildingup “Nano-QSAR”: Quantitative Features - Property / Activity Relationships(QFPRs/QFARs).