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...

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Detaylı Bibliyografya
Müşterek Yazar: SpringerLink (Online service)
Diğer Yazarlar: Leszczynski, Jerzy (Editör), Shukla, Manoj K. (Editör)
Materyal Türü: e-Kitap
Dil:İngilizce
Baskı/Yayın Bilgisi: New York, NY : Springer US : 2016.
Imprint: Springer,
Edisyon:1st ed. 2016.
Konular:
Chemistry, Physical and theoretical.
Surfaces (Technology).
Thin films.
Physical chemistry.
Theoretical Chemistry.
Surfaces, Interfaces and Thin Film.
Physical Chemistry.
Online Erişim:Full-text access
İçindekiler:
  • 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).

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