Practical Aspects of Computational Chemistry IV
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9781489976970, 9781489976994
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Iodine Containing Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions

2016 ◽  
pp. 279-301 ◽  
Author(s):  
Gulnara A. Yuldasheva ◽  
Georgii M. Zhidomirov ◽  
Jerzy Leszczynski ◽  
Aleksandr I. Ilin
Keyword(s):  
Aqueous Solutions ◽  
Molecular Iodine

Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features—Property/Activity Relationships (QFPRs/QFARs)

2016 ◽  
pp. 353-396
Author(s):  
Andrey A. Toropov ◽  
Alla P. Toropova ◽  
Karel Nesmerak ◽  
Aleksandar M. Veselinović ◽  
Jovana B. Veselinović ◽  
...  

Computational Mechanochemistry

2016 ◽  
pp. 233-243
Author(s):  
Przemyslaw Dopieralski ◽  
Zdzislaw Latajka

Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al2O3

2016 ◽  
pp. 303-351
Author(s):  
Andrey A. Rybakov ◽  
Alexander V. Larin ◽  
Daniel P. Vercauteren ◽  
Georgy M. Zhidomirov
Keyword(s):  
Atomic Layer Deposition ◽  
Atomic Layer ◽  
Atomistic Modeling ◽  
Layer Deposition

scholarly journals A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately

2016 ◽  
pp. 103-134 ◽  
Author(s):  
Pablo Ramos ◽  
Marc Mankarious ◽  
Michele Pavanello
Keyword(s):  
Charge Transfer

Optical Parameters of $$\pi $$ π -Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory

2016 ◽  
pp. 57-102 ◽  
Author(s):  
Anton B. Zakharov ◽  
Vladimir V. Ivanov ◽  
Ludwik Adamowicz
Keyword(s):  
Coupled Cluster ◽  
Optical Parameters ◽  
Coupled Cluster Theory ◽  
Cluster Theory
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