کتابخانه

Author(s): Jerzy Leszczynski, Manoj K. Shukla (eds.) | Publisher: Springer | Year:2016 | Language:English | Pages :400 | Size:20 MB | Extension:pdf

Table of contents :
Front Matter....Pages i-viii
Relativistic Effects and Quantum Electrodynamics in Chemistry....Pages 1-24
How Can One Locate the Global Energy Minimum for Hydrogen-Bonded Clusters?....Pages 25-55
Optical Parameters of (pi ) -Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory....Pages 57-102
A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately....Pages 103-134
Methods for Computing Ro-vibrational Energy Levels....Pages 135-149
Effectively Unpaired Electrons for Singlet States: From Diatomics to Graphene Nanoclusters....Pages 151-206
In Silico Assembly of Carbon-Based Nanodevices....Pages 207-232
Computational Mechanochemistry....Pages 233-243
Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions—Mechanisms of Formation....Pages 245-277
Iodine Containing Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions....Pages 279-301
Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al2O3 ....Pages 303-351
Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features—Property/Activity Relationships (QFPRs/QFARs)....Pages 353-396
Back Matter....Pages 397-398